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

C17H17ClN3O4S- — CID 8973960

IUPAC4-chloro-3-[(2Z)-2-[1-[4-(dimethylsulfamoyl)phenyl]ethylidene]hydrazinyl]benzoate
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)/p-1/b19-11-
InChIKeyBQKGDFBWOUCIMB-ODLFYWEKSA-M
MW394.86 g/mol
LogP1.79
Rot. Bonds6

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

4-chloro-3-[(2Z)-2-[1-[4-(dimethylsulfamoyl)phenyl]ethylidene]hydrazinyl]benzoate (PubChem CID 8973960) has the molecular formula C17H17ClN3O4S- and a molecular weight of 394.86 g/mol. Its IUPAC name is 4-chloro-3-[(2Z)-2-[1-[4-(dimethylsulfamoyl)phenyl]ethylidene]hydrazinyl]benzoate.

Molecular Properties

Compound Name4-chloro-3-[(2Z)-2-[1-[4-(dimethylsulfamoyl)phenyl]ethylidene]hydrazinyl]benzoate
PubChem CID8973960
Molecular FormulaC17H17ClN3O4S-
Molecular Weight394.86 g/mol
Exact Mass394.06
IUPAC Name4-chloro-3-[(2Z)-2-[1-[4-(dimethylsulfamoyl)phenyl]ethylidene]hydrazinyl]benzoate
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)/p-1/b19-11-
InChIKeyBQKGDFBWOUCIMB-ODLFYWEKSA-M
XLogP1.79
TPSA101.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.86
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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]benzoic acid
CID 8973961
4-chloro-3-[(2Z)-2-[1-[4-(dimethylamino)phenyl]ethylidene]hydrazinyl]benzoic acid
CID 8974194
4-chloro-3-[(2Z)-2-[1-(5-chlorothiophen-2-yl)ethylidene]hydrazinyl]benzoate
CID 8973742
3-[(2Z)-2-butan-2-ylidenehydrazinyl]-4-chlorobenzoate
CID 8973555
4-chloro-3-[(2Z)-2-[1-(2,5-difluorophenyl)ethylidene]hydrazinyl]benzoate
CID 8974207
4-acetyl-1-chloro-2-(dimethylsulfamoylamino)benzene
CID 18615256
1-[(Z)-1-[4-(dimethylsulfamoyl)phenyl]ethylideneamino]-3-phenylurea
CID 9242121
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
4-[(Z)-N-(3,4-dichloroanilino)-C-methylcarbonimidoyl]-N-methylbenzenesulfonamide
CID 9058961
2-chloro-5-[4-(dimethylsulfamoyl)phenyl]benzoic acid
CID 53228824
4-[[4-(dimethylsulfamoyl)benzoyl]amino]benzoate
CID 6978549

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[(2Z)-2-[1-[4-(dimethylsulfamoyl)phenyl]ethylidene]hydrazinyl]benzoate?
The IUPAC name of 4-chloro-3-[(2Z)-2-[1-[4-(dimethylsulfamoyl)phenyl]ethylidene]hydrazinyl]benzoate (CID 8973960) is 4-chloro-3-[(2Z)-2-[1-[4-(dimethylsulfamoyl)phenyl]ethylidene]hydrazinyl]benzoate.
What is the SMILES notation for 4-chloro-3-[(2Z)-2-[1-[4-(dimethylsulfamoyl)phenyl]ethylidene]hydrazinyl]benzoate?
The canonical SMILES for 4-chloro-3-[(2Z)-2-[1-[4-(dimethylsulfamoyl)phenyl]ethylidene]hydrazinyl]benzoate 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]benzoate?
The InChIKey is BQKGDFBWOUCIMB-ODLFYWEKSA-M. 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)/p-1/b19-11-.
What are the key properties of 4-chloro-3-[(2Z)-2-[1-[4-(dimethylsulfamoyl)phenyl]ethylidene]hydrazinyl]benzoate?
4-chloro-3-[(2Z)-2-[1-[4-(dimethylsulfamoyl)phenyl]ethylidene]hydrazinyl]benzoate has a molecular weight of 394.86 g/mol, XLogP of 1.79, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[(2Z)-2-[1-[4-(dimethylsulfamoyl)phenyl]ethylidene]hydrazinyl]benzoate is sourced from PubChem (CID 8973960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).