Structural Complex
Chemical ID: POJ
IUPAC Name: N-[4-({(2S)-2-[(morpholin-4-yl)methyl]pyrrolidin-1-yl}sulfonyl)phenyl]-N'-[4-(trifluoromethyl)phenyl]urea
Formal Charge: 0
Type: NON-POLYMER
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(Nc1ccccc1)Nc1ccc(S(=O)(=O)N2CCC[C@H]2CN2CCOCC2)cc1
InChI: InChI=1S/C22H28N4O4S/c27-22(23-18-5-2-1-3-6-18)24-19-8-10-21(11-9-19)31(28,29)26-12-4-7-20(26)17-25-13-15-30-16-14-25/h1-3,5-6,8-11,20H,4,7,12-17H2,(H2,23,24,27)/t20-/m0/s1
InChI Key: NJSLLFUNBXEIGT-FQEVSTJZSA-N
Physiochemical Descriptor:
Formula: C23 H27 F3 N4 O4 S
Molecular weight: 512.545
Hydrogen Bond Acceptor: 5
Hydrogen Bond Donor: 2
Rotatable Bonds: 6
Heavy Atoms: 35
Systematic name
Program Version Descriptor
ACDLabs 12.01 N-[4-({(2S)-2-[(morpholin-4-yl)methyl]pyrrolidin-1-yl}sulfonyl)phenyl]-N'-[4-(trifluoromethyl)phenyl]urea
OpenEye OEToolkits 2.0.7 1-[4-[(2~{S})-2-(morpholin-4-ylmethyl)pyrrolidin-1-yl]sulfonylphenyl]-3-[4-(trifluoromethyl)phenyl]urea
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 12.01 c2(ccc(NC(Nc1ccc(cc1)C(F)(F)F)=O)cc2)S(N4CCCC4CN3CCOCC3)(=O)=O
InChI InChI 1.03 InChI=1S/C23H27F3N4O4S/c24-23(25,26)17-3-5-18(6-4-17)27-22(31)28-19-7-9-21(10-8-19)35(32,33)30-11-1-2-20(30)16-29-12-14-34-15-13-29/h3-10,20H,1-2,11-16H2,(H2,27,28,31)/t20-/m0/s1
InChIKey InChI 1.03 ZPMULUKHFNMJPF-FQEVSTJZSA-N
SMILES_CANONICAL CACTVS 3.385 FC(F)(F)c1ccc(NC(=O)Nc2ccc(cc2)[S](=O)(=O)N3CCC[C@H]3CN4CCOCC4)cc1
SMILES CACTVS 3.385 FC(F)(F)c1ccc(NC(=O)Nc2ccc(cc2)[S](=O)(=O)N3CCC[CH]3CN4CCOCC4)cc1
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 c1cc(ccc1C(F)(F)F)NC(=O)Nc2ccc(cc2)S(=O)(=O)N3CCC[C@H]3CN4CCOCC4
SMILES OpenEye OEToolkits 2.0.7 c1cc(ccc1C(F)(F)F)NC(=O)Nc2ccc(cc2)S(=O)(=O)N3CCCC3CN4CCOCC4
Chemical Database Mapping
Database Reference ID
PubChem 135144027
SureChEMBL SCHEMBL20291192
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