ISDA: 9HI2

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1IU6

IUPAC Name: 3-[[(5-cyclobutyl-1,2-oxazol-3-yl)carbamoylamino]methyl]benzenesulfonyl fluoride

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(NCc1ccccc1)Nc1cc(C2CCC2)on1

InChI: InChI=1S/C15H17N3O2/c19-15(16-10-11-5-2-1-3-6-11)17-14-9-13(20-18-14)12-7-4-8-12/h1-3,5-6,9,12H,4,7-8,10H2,(H2,16,17,18,19)

InChI Key: MAUSNSUDXVXKSY-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C15 H16 F N3 O4 S

Molecular weight: 353.369

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 2

Rotatable Bonds: 5

Heavy Atoms: 24

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	3-[[(5-cyclobutyl-1,2-oxazol-3-yl)carbamoylamino]methyl]benzenesulfonyl fluoride

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C15H16FN3O4S/c16-24(21,22)12-6-1-3-10(7-12)9-17-15(20)18-14-8-13(23-19-14)11-4-2-5-11/h1,3,6-8,11H,2,4-5,9H2,(H2,17,18,19,20)
InChIKey	InChI	1.06	UCNLFXFYUCPVKR-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	F[S](=O)(=O)c1cccc(CNC(=O)Nc2cc(on2)C3CCC3)c1
SMILES	CACTVS	3.385	F[S](=O)(=O)c1cccc(CNC(=O)Nc2cc(on2)C3CCC3)c1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(cc(c1)S(=O)(=O)F)CNC(=O)Nc2cc(on2)C3CCC3
SMILES	OpenEye OEToolkits	2.0.7	c1cc(cc(c1)S(=O)(=O)F)CNC(=O)Nc2cc(on2)C3CCC3