1-chloro-3-[[4-[dimethyl(sulfonato)azaniumyl]benzoyl]amino]benzene

C15H15ClN2O4S — CID 20850595

IUPAC1-chloro-3-[[4-[dimethyl(sulfonato)azaniumyl]benzoyl]amino]benzene
SMILESC[N+](C)(c1ccc(C(=O)Nc2cccc(Cl)c2)cc1)S(=O)(=O)[O-]
InChIInChI=1S/C15H15ClN2O4S/c1-18(2,23(20,21)22)14-8-6-11(7-9-14)15(19)17-13-5-3-4-12(16)10-13/h3-10H,1-2H3,(H-,17,19,20,21,22)
InChIKeyZGTMYTYOTZUYTE-UHFFFAOYSA-N
MW354.82 g/mol
LogP2.62
Rot. Bonds4

About 1-chloro-3-[[4-[dimethyl(sulfonato)azaniumyl]benzoyl]amino]benzene

1-chloro-3-[[4-[dimethyl(sulfonato)azaniumyl]benzoyl]amino]benzene (PubChem CID 20850595) has the molecular formula C15H15ClN2O4S and a molecular weight of 354.82 g/mol. Its IUPAC name is 1-chloro-3-[[4-[dimethyl(sulfonato)azaniumyl]benzoyl]amino]benzene.

Molecular Properties

Compound Name1-chloro-3-[[4-[dimethyl(sulfonato)azaniumyl]benzoyl]amino]benzene
PubChem CID20850595
Molecular FormulaC15H15ClN2O4S
Molecular Weight354.82 g/mol
Exact Mass354.04
IUPAC Name1-chloro-3-[[4-[dimethyl(sulfonato)azaniumyl]benzoyl]amino]benzene
SMILESC[N+](C)(c1ccc(C(=O)Nc2cccc(Cl)c2)cc1)S(=O)(=O)[O-]
InChIInChI=1S/C15H15ClN2O4S/c1-18(2,23(20,21)22)14-8-6-11(7-9-14)15(19)17-13-5-3-4-12(16)10-13/h3-10H,1-2H3,(H-,17,19,20,21,22)
InChIKeyZGTMYTYOTZUYTE-UHFFFAOYSA-N
XLogP2.62
TPSA86.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.82
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

N-(3-chlorophenyl)-4-(methylsulfamoyl)benzamide
CID 34742954
N-(3-chlorophenyl)-4-propan-2-ylbenzamide
CID 1406456
N-(3-chlorophenyl)-4-[(4-fluorophenyl)sulfonylamino]benzamide
CID 7553525
4-amino-N-(3-chlorophenyl)-3-methylbenzamide
CID 16785313
4-(butylsulfamoyl)-N-(3-chlorophenyl)benzamide
CID 109058758
N-(3-chlorophenyl)-2-[[4-(dimethylsulfamoyl)benzoyl]amino]benzamide
CID 2117030
N-(3-chlorophenyl)-4-propan-2-yloxybenzamide
CID 823397
3-N-(3-chlorophenyl)benzene-1,3-dicarboxamide
CID 35554073
4-(azepan-1-ylsulfonyl)-N-(3-chlorophenyl)benzamide
CID 2665161
N-(3-chlorophenyl)-4-(3-methylbutylsulfamoyl)benzamide
CID 109061299
3-chloro-N-[3-[(3-chlorobenzoyl)amino]phenyl]benzamide
CID 1369981
N-[4-[(3-chlorophenyl)sulfamoyl]phenyl]-4-[(4-methylphenyl)sulfonylamino]benzamide
CID 3918199

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-[[4-[dimethyl(sulfonato)azaniumyl]benzoyl]amino]benzene?
The IUPAC name of 1-chloro-3-[[4-[dimethyl(sulfonato)azaniumyl]benzoyl]amino]benzene (CID 20850595) is 1-chloro-3-[[4-[dimethyl(sulfonato)azaniumyl]benzoyl]amino]benzene.
What is the SMILES notation for 1-chloro-3-[[4-[dimethyl(sulfonato)azaniumyl]benzoyl]amino]benzene?
The canonical SMILES for 1-chloro-3-[[4-[dimethyl(sulfonato)azaniumyl]benzoyl]amino]benzene is C[N+](C)(c1ccc(C(=O)Nc2cccc(Cl)c2)cc1)S(=O)(=O)[O-].
What is the InChIKey of 1-chloro-3-[[4-[dimethyl(sulfonato)azaniumyl]benzoyl]amino]benzene?
The InChIKey is ZGTMYTYOTZUYTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2O4S/c1-18(2,23(20,21)22)14-8-6-11(7-9-14)15(19)17-13-5-3-4-12(16)10-13/h3-10H,1-2H3,(H-,17,19,20,21,22).
What are the key properties of 1-chloro-3-[[4-[dimethyl(sulfonato)azaniumyl]benzoyl]amino]benzene?
1-chloro-3-[[4-[dimethyl(sulfonato)azaniumyl]benzoyl]amino]benzene has a molecular weight of 354.82 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-[[4-[dimethyl(sulfonato)azaniumyl]benzoyl]amino]benzene is sourced from PubChem (CID 20850595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).