4-chloro-3-[(4-methoxybenzoyl)amino]benzenesulfonic acid

C14H12ClNO5S — CID 139946899

IUPAC4-chloro-3-[(4-methoxybenzoyl)amino]benzenesulfonic acid
SMILESCOc1ccc(C(=O)Nc2cc(S(=O)(=O)O)ccc2Cl)cc1
InChIInChI=1S/C14H12ClNO5S/c1-21-10-4-2-9(3-5-10)14(17)16-13-8-11(22(18,19)20)6-7-12(13)15/h2-8H,1H3,(H,16,17)(H,18,19,20)
InChIKeyFGZIIBLOZAGYBS-UHFFFAOYSA-N
MW341.77 g/mol
LogP2.85
Rot. Bonds4

About 4-chloro-3-[(4-methoxybenzoyl)amino]benzenesulfonic acid

4-chloro-3-[(4-methoxybenzoyl)amino]benzenesulfonic acid (PubChem CID 139946899) has the molecular formula C14H12ClNO5S and a molecular weight of 341.77 g/mol. Its IUPAC name is 4-chloro-3-[(4-methoxybenzoyl)amino]benzenesulfonic acid.

Molecular Properties

Compound Name4-chloro-3-[(4-methoxybenzoyl)amino]benzenesulfonic acid
PubChem CID139946899
Molecular FormulaC14H12ClNO5S
Molecular Weight341.77 g/mol
Exact Mass341.01
IUPAC Name4-chloro-3-[(4-methoxybenzoyl)amino]benzenesulfonic acid
SMILESCOc1ccc(C(=O)Nc2cc(S(=O)(=O)O)ccc2Cl)cc1
InChIInChI=1S/C14H12ClNO5S/c1-21-10-4-2-9(3-5-10)14(17)16-13-8-11(22(18,19)20)6-7-12(13)15/h2-8H,1H3,(H,16,17)(H,18,19,20)
InChIKeyFGZIIBLOZAGYBS-UHFFFAOYSA-N
XLogP2.85
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.77
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-3-[(4-phenylbenzoyl)amino]benzenesulfonic acid
CID 139946841
3-[(4-chlorobenzoyl)amino]-4-methoxybenzenesulfonic acid
CID 139946873
N-(2,5-dichlorophenyl)-4-[(4-methoxyphenyl)sulfonyl-methylamino]benzamide
CID 1265291
N-(2-chloro-5-pyrrolidin-1-ylphenyl)-4-methoxybenzamide
CID 110361913
5-chloro-2-methoxy-4-[(4-methoxybenzoyl)amino]benzoic acid
CID 45429951
4-chloro-N-(3,5-dimethylphenyl)-3-[(4-methoxyphenyl)sulfonylamino]benzamide
CID 11839556
N-(2-chloro-4-iodophenyl)-4-methoxybenzamide
CID 1370705
N-(2-chloro-5-methylsulfonylphenyl)benzamide
CID 8913636
N-(3,5-dichloro-4-hydroxyphenyl)-4-methoxybenzamide
CID 1254136
4-amino-3,5-dichloro-N-(2-chloro-5-methoxyphenyl)benzamide
CID 82810855
N-[3-chloro-5-[(4-methoxybenzoyl)amino]phenyl]-4-methoxybenzamide
CID 68786791
4-chloro-2-[(4-methoxybenzoyl)amino]-5-methylbenzoic acid
CID 46916164

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[(4-methoxybenzoyl)amino]benzenesulfonic acid?
The IUPAC name of 4-chloro-3-[(4-methoxybenzoyl)amino]benzenesulfonic acid (CID 139946899) is 4-chloro-3-[(4-methoxybenzoyl)amino]benzenesulfonic acid.
What is the SMILES notation for 4-chloro-3-[(4-methoxybenzoyl)amino]benzenesulfonic acid?
The canonical SMILES for 4-chloro-3-[(4-methoxybenzoyl)amino]benzenesulfonic acid is COc1ccc(C(=O)Nc2cc(S(=O)(=O)O)ccc2Cl)cc1.
What is the InChIKey of 4-chloro-3-[(4-methoxybenzoyl)amino]benzenesulfonic acid?
The InChIKey is FGZIIBLOZAGYBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClNO5S/c1-21-10-4-2-9(3-5-10)14(17)16-13-8-11(22(18,19)20)6-7-12(13)15/h2-8H,1H3,(H,16,17)(H,18,19,20).
What are the key properties of 4-chloro-3-[(4-methoxybenzoyl)amino]benzenesulfonic acid?
4-chloro-3-[(4-methoxybenzoyl)amino]benzenesulfonic acid has a molecular weight of 341.77 g/mol, XLogP of 2.85, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[(4-methoxybenzoyl)amino]benzenesulfonic acid is sourced from PubChem (CID 139946899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).