4-chloro-3-[(2Z)-2-[1-[4-(dimethylsulfamoyl)phenyl]ethylidene]hydrazinyl]benzoic acid

C17H18ClN3O4S — CID 8973961

IUPAC4-chloro-3-[(2Z)-2-[1-[4-(dimethylsulfamoyl)phenyl]ethylidene]hydrazinyl]benzoic acid
SMILESC/C(=N/Nc1cc(C(=O)O)ccc1Cl)c1ccc(S(=O)(=O)N(C)C)cc1
InChIInChI=1S/C17H18ClN3O4S/c1-11(12-4-7-14(8-5-12)26(24,25)21(2)3)19-20-16-10-13(17(22)23)6-9-15(16)18/h4-10,20H,1-3H3,(H,22,23)/b19-11-
InChIKeyBQKGDFBWOUCIMB-ODLFYWEKSA-N
MW395.87 g/mol
LogP3.12
Rot. Bonds6

About 4-chloro-3-[(2Z)-2-[1-[4-(dimethylsulfamoyl)phenyl]ethylidene]hydrazinyl]benzoic acid

4-chloro-3-[(2Z)-2-[1-[4-(dimethylsulfamoyl)phenyl]ethylidene]hydrazinyl]benzoic acid (PubChem CID 8973961) has the molecular formula C17H18ClN3O4S and a molecular weight of 395.87 g/mol. Its IUPAC name is 4-chloro-3-[(2Z)-2-[1-[4-(dimethylsulfamoyl)phenyl]ethylidene]hydrazinyl]benzoic acid.

Molecular Properties

Compound Name4-chloro-3-[(2Z)-2-[1-[4-(dimethylsulfamoyl)phenyl]ethylidene]hydrazinyl]benzoic acid
PubChem CID8973961
Molecular FormulaC17H18ClN3O4S
Molecular Weight395.87 g/mol
Exact Mass395.07
IUPAC Name4-chloro-3-[(2Z)-2-[1-[4-(dimethylsulfamoyl)phenyl]ethylidene]hydrazinyl]benzoic acid
SMILESC/C(=N/Nc1cc(C(=O)O)ccc1Cl)c1ccc(S(=O)(=O)N(C)C)cc1
InChIInChI=1S/C17H18ClN3O4S/c1-11(12-4-7-14(8-5-12)26(24,25)21(2)3)19-20-16-10-13(17(22)23)6-9-15(16)18/h4-10,20H,1-3H3,(H,22,23)/b19-11-
InChIKeyBQKGDFBWOUCIMB-ODLFYWEKSA-N
XLogP3.12
TPSA99.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.87
LogP ≤ 53.12
H-Bond Donors ≤ 52
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'}

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Related Compounds

4-chloro-3-[(2Z)-2-[1-[4-(dimethylsulfamoyl)phenyl]ethylidene]hydrazinyl]benzoate
CID 8973960
4-chloro-3-[(2Z)-2-[1-[4-(dimethylamino)phenyl]ethylidene]hydrazinyl]benzoic acid
CID 8974194
4-chloro-3-[(2Z)-2-[1-(2,6-difluorophenyl)ethylidene]hydrazinyl]benzoic acid
CID 8973586
4-[(E)-N-(2-chloroanilino)-C-methylcarbonimidoyl]benzoic acid
CID 154860919
4-chloro-3-[(2Z)-2-(1-pyridin-2-ylethylidene)hydrazinyl]benzoic acid
CID 8973589
2-chloro-5-[4-(dimethylsulfamoyl)phenyl]benzoic acid
CID 53228824
4-chloro-3-[(2Z)-2-[1-[3-(diethylaminomethyl)-4-methoxyphenyl]ethylidene]hydrazinyl]benzoic acid
CID 8974024
2-chloro-5-(dimethylsulfamoyl)benzoic acid
CID 2324784
1-[(Z)-1-[4-(dimethylsulfamoyl)phenyl]ethylideneamino]-3-phenylurea
CID 9242121
2-chloro-N-(1-phenylethylideneamino)-5-(trifluoromethyl)aniline
CID 3312956
N-[(Z)-1-[4-(dimethylsulfamoyl)phenyl]ethylideneamino]-1,3-benzodioxole-5-carboxamide
CID 9233838
N-(5-acetyl-2-methylphenyl)-2-chloro-5-(dimethylsulfamoyl)benzamide
CID 110618400

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[(2Z)-2-[1-[4-(dimethylsulfamoyl)phenyl]ethylidene]hydrazinyl]benzoic acid?
The IUPAC name of 4-chloro-3-[(2Z)-2-[1-[4-(dimethylsulfamoyl)phenyl]ethylidene]hydrazinyl]benzoic acid (CID 8973961) is 4-chloro-3-[(2Z)-2-[1-[4-(dimethylsulfamoyl)phenyl]ethylidene]hydrazinyl]benzoic acid.
What is the SMILES notation for 4-chloro-3-[(2Z)-2-[1-[4-(dimethylsulfamoyl)phenyl]ethylidene]hydrazinyl]benzoic acid?
The canonical SMILES for 4-chloro-3-[(2Z)-2-[1-[4-(dimethylsulfamoyl)phenyl]ethylidene]hydrazinyl]benzoic acid is C/C(=N/Nc1cc(C(=O)O)ccc1Cl)c1ccc(S(=O)(=O)N(C)C)cc1.
What is the InChIKey of 4-chloro-3-[(2Z)-2-[1-[4-(dimethylsulfamoyl)phenyl]ethylidene]hydrazinyl]benzoic acid?
The InChIKey is BQKGDFBWOUCIMB-ODLFYWEKSA-N. The full InChI is InChI=1S/C17H18ClN3O4S/c1-11(12-4-7-14(8-5-12)26(24,25)21(2)3)19-20-16-10-13(17(22)23)6-9-15(16)18/h4-10,20H,1-3H3,(H,22,23)/b19-11-.
What are the key properties of 4-chloro-3-[(2Z)-2-[1-[4-(dimethylsulfamoyl)phenyl]ethylidene]hydrazinyl]benzoic acid?
4-chloro-3-[(2Z)-2-[1-[4-(dimethylsulfamoyl)phenyl]ethylidene]hydrazinyl]benzoic acid has a molecular weight of 395.87 g/mol, XLogP of 3.12, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[(2Z)-2-[1-[4-(dimethylsulfamoyl)phenyl]ethylidene]hydrazinyl]benzoic acid is sourced from PubChem (CID 8973961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).