(E)-2-[[3-(propylsulfonylamino)benzoyl]amino]hex-4-enoic acid

C16H22N2O5S — CID 120692413

IUPAC(E)-2-[[3-(propylsulfonylamino)benzoyl]amino]hex-4-enoic acid
SMILESC/C=C/CC(NC(=O)c1cccc(NS(=O)(=O)CCC)c1)C(=O)O
InChIInChI=1S/C16H22N2O5S/c1-3-5-9-14(16(20)21)17-15(19)12-7-6-8-13(11-12)18-24(22,23)10-4-2/h3,5-8,11,14,18H,4,9-10H2,1-2H3,(H,17,19)(H,20,21)/b5-3+
InChIKeyKOTSYUMUOPLBOG-HWKANZROSA-N
MW354.43 g/mol
LogP1.99
Rot. Bonds9

About (E)-2-[[3-(propylsulfonylamino)benzoyl]amino]hex-4-enoic acid

(E)-2-[[3-(propylsulfonylamino)benzoyl]amino]hex-4-enoic acid (PubChem CID 120692413) has the molecular formula C16H22N2O5S and a molecular weight of 354.43 g/mol. Its IUPAC name is (E)-2-[[3-(propylsulfonylamino)benzoyl]amino]hex-4-enoic acid.

Molecular Properties

Compound Name(E)-2-[[3-(propylsulfonylamino)benzoyl]amino]hex-4-enoic acid
PubChem CID120692413
Molecular FormulaC16H22N2O5S
Molecular Weight354.43 g/mol
Exact Mass354.12
IUPAC Name(E)-2-[[3-(propylsulfonylamino)benzoyl]amino]hex-4-enoic acid
SMILESC/C=C/CC(NC(=O)c1cccc(NS(=O)(=O)CCC)c1)C(=O)O
InChIInChI=1S/C16H22N2O5S/c1-3-5-9-14(16(20)21)17-15(19)12-7-6-8-13(11-12)18-24(22,23)10-4-2/h3,5-8,11,14,18H,4,9-10H2,1-2H3,(H,17,19)(H,20,21)/b5-3+
InChIKeyKOTSYUMUOPLBOG-HWKANZROSA-N
XLogP1.99
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (E)-2-[[3-(propylsulfonylamino)benzoyl]amino]hex-4-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-2-[(3,4-dimethylbenzoyl)amino]hex-4-enoic acid
CID 120694168
(E)-2-[[3-(cyclopropylmethylsulfamoyl)benzoyl]amino]hex-4-enoic acid
CID 120692396
N-[phenyl(pyridin-2-yl)methyl]-3-(propylsulfonylamino)benzamide
CID 46554430
N-(2-ethoxyethyl)-3-(propylsulfonylamino)benzamide
CID 60518791
N-[1-(3-propan-2-yloxyphenyl)ethyl]-3-(propylsulfonylamino)benzamide
CID 55717538
N,N-dimethyl-3-(propylsulfonylamino)benzamide
CID 46449543
N-phenylmethoxy-3-(propylsulfonylamino)benzamide
CID 32581421
methyl (2R)-2-[[3-(ethylsulfonylamino)benzoyl]amino]-3-phenylpropanoate
CID 25342310
(E)-2-[[3-(2-oxopyrrolidin-1-yl)benzoyl]amino]hex-4-enoic acid
CID 120692659
(E)-2-[(4-oxo-4-phenylbutanoyl)amino]hex-4-enoic acid
CID 120693440
(E)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)hex-4-enoic acid
CID 120693428
(E)-2-(1,3-benzodioxole-5-carbonylamino)hex-4-enoic acid
CID 120693687

Frequently Asked Questions

What is the IUPAC name of (E)-2-[[3-(propylsulfonylamino)benzoyl]amino]hex-4-enoic acid?
The IUPAC name of (E)-2-[[3-(propylsulfonylamino)benzoyl]amino]hex-4-enoic acid (CID 120692413) is (E)-2-[[3-(propylsulfonylamino)benzoyl]amino]hex-4-enoic acid.
What is the SMILES notation for (E)-2-[[3-(propylsulfonylamino)benzoyl]amino]hex-4-enoic acid?
The canonical SMILES for (E)-2-[[3-(propylsulfonylamino)benzoyl]amino]hex-4-enoic acid is C/C=C/CC(NC(=O)c1cccc(NS(=O)(=O)CCC)c1)C(=O)O.
What is the InChIKey of (E)-2-[[3-(propylsulfonylamino)benzoyl]amino]hex-4-enoic acid?
The InChIKey is KOTSYUMUOPLBOG-HWKANZROSA-N. The full InChI is InChI=1S/C16H22N2O5S/c1-3-5-9-14(16(20)21)17-15(19)12-7-6-8-13(11-12)18-24(22,23)10-4-2/h3,5-8,11,14,18H,4,9-10H2,1-2H3,(H,17,19)(H,20,21)/b5-3+.
What are the key properties of (E)-2-[[3-(propylsulfonylamino)benzoyl]amino]hex-4-enoic acid?
(E)-2-[[3-(propylsulfonylamino)benzoyl]amino]hex-4-enoic acid has a molecular weight of 354.43 g/mol, XLogP of 1.99, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[[3-(propylsulfonylamino)benzoyl]amino]hex-4-enoic acid is sourced from PubChem (CID 120692413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).