3-[(4-chlorobenzoyl)amino]-4-methoxybenzenesulfonic acid

C14H12ClNO5S — CID 139946873

IUPAC3-[(4-chlorobenzoyl)amino]-4-methoxybenzenesulfonic acid
SMILESCOc1ccc(S(=O)(=O)O)cc1NC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C14H12ClNO5S/c1-21-13-7-6-11(22(18,19)20)8-12(13)16-14(17)9-2-4-10(15)5-3-9/h2-8H,1H3,(H,16,17)(H,18,19,20)
InChIKeyUFHPACLJJISBJH-UHFFFAOYSA-N
MW341.77 g/mol
LogP2.85
Rot. Bonds4

About 3-[(4-chlorobenzoyl)amino]-4-methoxybenzenesulfonic acid

3-[(4-chlorobenzoyl)amino]-4-methoxybenzenesulfonic acid (PubChem CID 139946873) has the molecular formula C14H12ClNO5S and a molecular weight of 341.77 g/mol. Its IUPAC name is 3-[(4-chlorobenzoyl)amino]-4-methoxybenzenesulfonic acid.

Molecular Properties

Compound Name3-[(4-chlorobenzoyl)amino]-4-methoxybenzenesulfonic acid
PubChem CID139946873
Molecular FormulaC14H12ClNO5S
Molecular Weight341.77 g/mol
Exact Mass341.01
IUPAC Name3-[(4-chlorobenzoyl)amino]-4-methoxybenzenesulfonic acid
SMILESCOc1ccc(S(=O)(=O)O)cc1NC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C14H12ClNO5S/c1-21-13-7-6-11(22(18,19)20)8-12(13)16-14(17)9-2-4-10(15)5-3-9/h2-8H,1H3,(H,16,17)(H,18,19,20)
InChIKeyUFHPACLJJISBJH-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-methoxybenzoyl)amino]benzenesulfonic acid
CID 139946899
4-chloro-N-[2-methoxy-5-[(4-methylphenyl)methylsulfamoyl]phenyl]benzamide
CID 5213752
N-(5-chloro-2-methoxyphenyl)-4-iodobenzamide
CID 1047673
3-benzamido-4-methoxybenzenesulfonyl chloride
CID 43140030
N-[2-methoxy-5-(methylsulfamoyl)phenyl]-4-methylbenzamide
CID 6459882
N-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-3,5-dichlorobenzamide
CID 26206912
N-(2-methoxy-5-sulfamoylphenyl)benzamide
CID 2985802
4-chloro-N-(2-fluoro-4,5-dimethoxyphenyl)benzamide
CID 56782948
N-[5-(dimethylsulfamoyl)-2-methoxyphenyl]-4-fluorobenzamide
CID 7750677
3-chloro-N-[2-methoxy-5-(phenylsulfamoyl)phenyl]benzamide
CID 4646574
N-[5-(dimethylsulfamoyl)-2-methoxyphenyl]-3,4-dimethoxybenzamide
CID 7921753
4-N-(5-chloro-2-methoxyphenyl)-1-N-(2-methoxyethyl)benzene-1,4-dicarboxamide
CID 109045180

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorobenzoyl)amino]-4-methoxybenzenesulfonic acid?
The IUPAC name of 3-[(4-chlorobenzoyl)amino]-4-methoxybenzenesulfonic acid (CID 139946873) is 3-[(4-chlorobenzoyl)amino]-4-methoxybenzenesulfonic acid.
What is the SMILES notation for 3-[(4-chlorobenzoyl)amino]-4-methoxybenzenesulfonic acid?
The canonical SMILES for 3-[(4-chlorobenzoyl)amino]-4-methoxybenzenesulfonic acid is COc1ccc(S(=O)(=O)O)cc1NC(=O)c1ccc(Cl)cc1.
What is the InChIKey of 3-[(4-chlorobenzoyl)amino]-4-methoxybenzenesulfonic acid?
The InChIKey is UFHPACLJJISBJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClNO5S/c1-21-13-7-6-11(22(18,19)20)8-12(13)16-14(17)9-2-4-10(15)5-3-9/h2-8H,1H3,(H,16,17)(H,18,19,20).
What are the key properties of 3-[(4-chlorobenzoyl)amino]-4-methoxybenzenesulfonic acid?
3-[(4-chlorobenzoyl)amino]-4-methoxybenzenesulfonic 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 3-[(4-chlorobenzoyl)amino]-4-methoxybenzenesulfonic acid is sourced from PubChem (CID 139946873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).