5-[(4-chlorobenzoyl)amino]-2-methylbenzenesulfonic acid

C14H12ClNO4S — CID 139946842

IUPAC5-[(4-chlorobenzoyl)amino]-2-methylbenzenesulfonic acid
SMILESCc1ccc(NC(=O)c2ccc(Cl)cc2)cc1S(=O)(=O)O
InChIInChI=1S/C14H12ClNO4S/c1-9-2-7-12(8-13(9)21(18,19)20)16-14(17)10-3-5-11(15)6-4-10/h2-8H,1H3,(H,16,17)(H,18,19,20)
InChIKeyXENQWUBRNMBPRE-UHFFFAOYSA-N
MW325.77 g/mol
LogP3.15
Rot. Bonds3

About 5-[(4-chlorobenzoyl)amino]-2-methylbenzenesulfonic acid

5-[(4-chlorobenzoyl)amino]-2-methylbenzenesulfonic acid (PubChem CID 139946842) has the molecular formula C14H12ClNO4S and a molecular weight of 325.77 g/mol. Its IUPAC name is 5-[(4-chlorobenzoyl)amino]-2-methylbenzenesulfonic acid.

Molecular Properties

Compound Name5-[(4-chlorobenzoyl)amino]-2-methylbenzenesulfonic acid
PubChem CID139946842
Molecular FormulaC14H12ClNO4S
Molecular Weight325.77 g/mol
Exact Mass325.02
IUPAC Name5-[(4-chlorobenzoyl)amino]-2-methylbenzenesulfonic acid
SMILESCc1ccc(NC(=O)c2ccc(Cl)cc2)cc1S(=O)(=O)O
InChIInChI=1S/C14H12ClNO4S/c1-9-2-7-12(8-13(9)21(18,19)20)16-14(17)10-3-5-11(15)6-4-10/h2-8H,1H3,(H,16,17)(H,18,19,20)
InChIKeyXENQWUBRNMBPRE-UHFFFAOYSA-N
XLogP3.15
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.77
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-N-(3-methyl-4-sulfamoylphenyl)benzamide
CID 43246597
5-[(4-hexylbenzoyl)amino]-2-methylbenzenesulfonic acid
CID 139946823
4-chloro-N-[4-[(4-chlorobenzoyl)amino]-3-methylphenyl]benzamide
CID 27042156
4-chloro-N-(4-iodo-3-methylphenyl)benzamide
CID 587314
3-[(4-chlorophenyl)sulfamoyl]-4-methyl-N-phenylbenzamide
CID 3340869
4-[[3-[(4-chlorophenyl)sulfamoyl]-4-methylbenzoyl]amino]benzoic acid
CID 1144112
5-chloro-2-methylbenzenesulfonic acid;hydrochloride
CID 88793134
4-[(4-chlorobenzoyl)amino]-2-fluorobenzenesulfonyl chloride
CID 43111720
1,3-bis[3-[(4-chlorophenyl)sulfamoyl]-4-methylphenyl]urea
CID 90145577
4-chloro-N-[3-methyl-4-(trifluoromethylsulfonylamino)phenyl]benzamide
CID 155510385
N-(4-chlorophenyl)-4-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 2666218
N-(4-benzamido-3-methylphenyl)-4-chlorobenzamide
CID 1365594

Frequently Asked Questions

What is the IUPAC name of 5-[(4-chlorobenzoyl)amino]-2-methylbenzenesulfonic acid?
The IUPAC name of 5-[(4-chlorobenzoyl)amino]-2-methylbenzenesulfonic acid (CID 139946842) is 5-[(4-chlorobenzoyl)amino]-2-methylbenzenesulfonic acid.
What is the SMILES notation for 5-[(4-chlorobenzoyl)amino]-2-methylbenzenesulfonic acid?
The canonical SMILES for 5-[(4-chlorobenzoyl)amino]-2-methylbenzenesulfonic acid is Cc1ccc(NC(=O)c2ccc(Cl)cc2)cc1S(=O)(=O)O.
What is the InChIKey of 5-[(4-chlorobenzoyl)amino]-2-methylbenzenesulfonic acid?
The InChIKey is XENQWUBRNMBPRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClNO4S/c1-9-2-7-12(8-13(9)21(18,19)20)16-14(17)10-3-5-11(15)6-4-10/h2-8H,1H3,(H,16,17)(H,18,19,20).
What are the key properties of 5-[(4-chlorobenzoyl)amino]-2-methylbenzenesulfonic acid?
5-[(4-chlorobenzoyl)amino]-2-methylbenzenesulfonic acid has a molecular weight of 325.77 g/mol, XLogP of 3.15, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chlorobenzoyl)amino]-2-methylbenzenesulfonic acid is sourced from PubChem (CID 139946842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).