Structural Complex
Chemical ID: A1DB6
IUPAC Name: methyl N-[4-ethyl-3-(morpholine-4-sulfonyl)benzoyl]-N-hexylglycinate
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=S(=O)(c1ccccc1)N1CCOCC1
InChI: InChI=1S/C10H13NO3S/c12-15(13,10-4-2-1-3-5-10)11-6-8-14-9-7-11/h1-5H,6-9H2
InChI Key: LRXKXDGJVHZGBH-UHFFFAOYSA-N
Physiochemical Descriptor:
Formula: C22 H34 N2 O6 S
Molecular weight: 454.580
Hydrogen Bond Acceptor: 6
Hydrogen Bond Donor: 0
Rotatable Bonds: 14
Heavy Atoms: 31
Systematic name
Program Version Descriptor
ACDLabs 14.52 methyl N-[4-ethyl-3-(morpholine-4-sulfonyl)benzoyl]-N-hexylglycinate
OpenEye OEToolkits 3.1.0.0 methyl 2-[(4-ethyl-3-morpholin-4-ylsulfonyl-phenyl)carbonyl-hexyl-amino]ethanoate
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 14.52 O=S(=O)(N1CCOCC1)c1cc(ccc1CC)C(=O)N(CC(=O)OC)CCCCCC
InChI InChI 1.06 InChI=1S/C22H34N2O6S/c1-4-6-7-8-11-23(17-21(25)29-3)22(26)19-10-9-18(5-2)20(16-19)31(27,28)24-12-14-30-15-13-24/h9-10,16H,4-8,11-15,17H2,1-3H3
InChIKey InChI 1.06 TUOAUMHGAZXZHS-UHFFFAOYSA-N
SMILES_CANONICAL CACTVS 3.385 CCCCCCN(CC(=O)OC)C(=O)c1ccc(CC)c(c1)[S](=O)(=O)N2CCOCC2
SMILES CACTVS 3.385 CCCCCCN(CC(=O)OC)C(=O)c1ccc(CC)c(c1)[S](=O)(=O)N2CCOCC2
SMILES_CANONICAL OpenEye OEToolkits 3.1.0.0 CCCCCCN(CC(=O)OC)C(=O)c1ccc(c(c1)S(=O)(=O)N2CCOCC2)CC
SMILES OpenEye OEToolkits 3.1.0.0 CCCCCCN(CC(=O)OC)C(=O)c1ccc(c(c1)S(=O)(=O)N2CCOCC2)CC
Feedback Form
Name
Email
Institute
Feedback