3-[[3-[(Z)-N-(2-chloroanilino)-C-methylcarbonimidoyl]phenyl]sulfonylamino]propanoic acid

C17H18ClN3O4S — CID 9069723

IUPAC3-[[3-[(Z)-N-(2-chloroanilino)-C-methylcarbonimidoyl]phenyl]sulfonylamino]propanoic acid
SMILESC/C(=N/Nc1ccccc1Cl)c1cccc(S(=O)(=O)NCCC(=O)O)c1
InChIInChI=1S/C17H18ClN3O4S/c1-12(20-21-16-8-3-2-7-15(16)18)13-5-4-6-14(11-13)26(24,25)19-10-9-17(22)23/h2-8,11,19,21H,9-10H2,1H3,(H,22,23)/b20-12-
InChIKeyFSPMDJUPRRLAJZ-NDENLUEZSA-N
MW395.87 g/mol
LogP2.93
Rot. Bonds8

About 3-[[3-[(Z)-N-(2-chloroanilino)-C-methylcarbonimidoyl]phenyl]sulfonylamino]propanoic acid

3-[[3-[(Z)-N-(2-chloroanilino)-C-methylcarbonimidoyl]phenyl]sulfonylamino]propanoic acid (PubChem CID 9069723) has the molecular formula C17H18ClN3O4S and a molecular weight of 395.87 g/mol. Its IUPAC name is 3-[[3-[(Z)-N-(2-chloroanilino)-C-methylcarbonimidoyl]phenyl]sulfonylamino]propanoic acid.

Molecular Properties

Compound Name3-[[3-[(Z)-N-(2-chloroanilino)-C-methylcarbonimidoyl]phenyl]sulfonylamino]propanoic acid
PubChem CID9069723
Molecular FormulaC17H18ClN3O4S
Molecular Weight395.87 g/mol
Exact Mass395.07
IUPAC Name3-[[3-[(Z)-N-(2-chloroanilino)-C-methylcarbonimidoyl]phenyl]sulfonylamino]propanoic acid
SMILESC/C(=N/Nc1ccccc1Cl)c1cccc(S(=O)(=O)NCCC(=O)O)c1
InChIInChI=1S/C17H18ClN3O4S/c1-12(20-21-16-8-3-2-7-15(16)18)13-5-4-6-14(11-13)26(24,25)19-10-9-17(22)23/h2-8,11,19,21H,9-10H2,1H3,(H,22,23)/b20-12-
InChIKeyFSPMDJUPRRLAJZ-NDENLUEZSA-N
XLogP2.93
TPSA107.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.87
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-[[3-[(Z)-N-(2-chloroanilino)-C-methylcarbonimidoyl]phenyl]sulfonylamino]propanoic 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

3-[[3-[(Z)-N-(3-chloro-4-methylanilino)-C-methylcarbonimidoyl]phenyl]sulfonylamino]propanoic acid
CID 9069189
3-[(3-methoxycarbonylphenyl)sulfonylamino]propanoic acid
CID 43093020
2-chloro-N-[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]aniline
CID 16555887
N-(2-chlorophenyl)-3-(ethylsulfamoyl)benzamide
CID 26574954
3-[(2,6-dichlorophenyl)sulfonylamino]propanoic acid
CID 697936
3-[[3-[(Z)-3-(4-chlorophenyl)prop-2-enoyl]phenyl]sulfonylamino]propanoic acid
CID 129407480
2-(benzenesulfonamido)-N-[(Z)-1-(3-chlorophenyl)ethylideneamino]acetamide
CID 9236360
3-[(3-acetylphenyl)sulfonylamino]-N-[(4-chlorophenyl)-phenylmethyl]propanamide
CID 60522060
3-[(3-bromo-4-chlorophenyl)sulfonylamino]propanoic acid
CID 106605107
N-butyl-3-[(2-chlorophenyl)sulfamoyl]benzamide
CID 18106251
4-[(3-chlorophenyl)sulfonylamino]butanoic acid
CID 28829036
3-[(3-chloro-4-fluorophenyl)sulfonylamino]propanoic acid
CID 697756

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[(Z)-N-(2-chloroanilino)-C-methylcarbonimidoyl]phenyl]sulfonylamino]propanoic acid?
The IUPAC name of 3-[[3-[(Z)-N-(2-chloroanilino)-C-methylcarbonimidoyl]phenyl]sulfonylamino]propanoic acid (CID 9069723) is 3-[[3-[(Z)-N-(2-chloroanilino)-C-methylcarbonimidoyl]phenyl]sulfonylamino]propanoic acid.
What is the SMILES notation for 3-[[3-[(Z)-N-(2-chloroanilino)-C-methylcarbonimidoyl]phenyl]sulfonylamino]propanoic acid?
The canonical SMILES for 3-[[3-[(Z)-N-(2-chloroanilino)-C-methylcarbonimidoyl]phenyl]sulfonylamino]propanoic acid is C/C(=N/Nc1ccccc1Cl)c1cccc(S(=O)(=O)NCCC(=O)O)c1.
What is the InChIKey of 3-[[3-[(Z)-N-(2-chloroanilino)-C-methylcarbonimidoyl]phenyl]sulfonylamino]propanoic acid?
The InChIKey is FSPMDJUPRRLAJZ-NDENLUEZSA-N. The full InChI is InChI=1S/C17H18ClN3O4S/c1-12(20-21-16-8-3-2-7-15(16)18)13-5-4-6-14(11-13)26(24,25)19-10-9-17(22)23/h2-8,11,19,21H,9-10H2,1H3,(H,22,23)/b20-12-.
What are the key properties of 3-[[3-[(Z)-N-(2-chloroanilino)-C-methylcarbonimidoyl]phenyl]sulfonylamino]propanoic acid?
3-[[3-[(Z)-N-(2-chloroanilino)-C-methylcarbonimidoyl]phenyl]sulfonylamino]propanoic acid has a molecular weight of 395.87 g/mol, XLogP of 2.93, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[(Z)-N-(2-chloroanilino)-C-methylcarbonimidoyl]phenyl]sulfonylamino]propanoic acid is sourced from PubChem (CID 9069723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).