4-[(3-amino-4-methylbenzoyl)amino]-3-chlorobenzenesulfonic acid

C14H13ClN2O4S — CID 21491240

IUPAC4-[(3-amino-4-methylbenzoyl)amino]-3-chlorobenzenesulfonic acid
SMILESCc1ccc(C(=O)Nc2ccc(S(=O)(=O)O)cc2Cl)cc1N
InChIInChI=1S/C14H13ClN2O4S/c1-8-2-3-9(6-12(8)16)14(18)17-13-5-4-10(7-11(13)15)22(19,20)21/h2-7H,16H2,1H3,(H,17,18)(H,19,20,21)
InChIKeyMZEICVQJQXEYKE-UHFFFAOYSA-N
MW340.79 g/mol
LogP2.73
Rot. Bonds3

About 4-[(3-amino-4-methylbenzoyl)amino]-3-chlorobenzenesulfonic acid

4-[(3-amino-4-methylbenzoyl)amino]-3-chlorobenzenesulfonic acid (PubChem CID 21491240) has the molecular formula C14H13ClN2O4S and a molecular weight of 340.79 g/mol. Its IUPAC name is 4-[(3-amino-4-methylbenzoyl)amino]-3-chlorobenzenesulfonic acid.

Molecular Properties

Compound Name4-[(3-amino-4-methylbenzoyl)amino]-3-chlorobenzenesulfonic acid
PubChem CID21491240
Molecular FormulaC14H13ClN2O4S
Molecular Weight340.79 g/mol
Exact Mass340.03
IUPAC Name4-[(3-amino-4-methylbenzoyl)amino]-3-chlorobenzenesulfonic acid
SMILESCc1ccc(C(=O)Nc2ccc(S(=O)(=O)O)cc2Cl)cc1N
InChIInChI=1S/C14H13ClN2O4S/c1-8-2-3-9(6-12(8)16)14(18)17-13-5-4-10(7-11(13)15)22(19,20)21/h2-7H,16H2,1H3,(H,17,18)(H,19,20,21)
InChIKeyMZEICVQJQXEYKE-UHFFFAOYSA-N
XLogP2.73
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.79
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(3-amino-4-methylbenzoyl)amino]-6-chlorobenzoic acid
CID 63723613
N-(5-amino-2,4-dimethylphenyl)-3-chloro-4-methylbenzamide
CID 104756900
3-amino-4-chloro-N-(2-chloro-4-methylphenyl)benzamide
CID 28967462
5-[(3-amino-4-methylbenzoyl)amino]-6-hydroxynaphthalene-2-sulfonic acid
CID 23348120
sodium 5-[(3-amino-4-methylbenzoyl)amino]-4,8-disulfonaphthalene-2-sulfonate
CID 90661305
methyl 3-[(3-amino-4-methylbenzoyl)amino]-4-chlorobenzoate
CID 28723647
N-(4-amino-2-chlorophenyl)-3-bromo-4-methylbenzamide
CID 81470767
8-[[3-[(3-amino-4-methylbenzoyl)amino]-4-methylphenyl]sulfonylamino]naphthalene-1,3,5-trisulfonic acid
CID 23332438
8-[(3-amino-4-methylbenzoyl)amino]naphthalene-1-sulfonic acid
CID 118717106
4-chloro-N-(2-chloro-4-sulfamoylphenyl)benzamide
CID 43134088
N-(4-amino-2-bromophenyl)-3-chloro-4-methylbenzamide
CID 63194298
3-amino-4-chloro-N-(2,4-dichlorophenyl)benzamide
CID 20551991

Frequently Asked Questions

What is the IUPAC name of 4-[(3-amino-4-methylbenzoyl)amino]-3-chlorobenzenesulfonic acid?
The IUPAC name of 4-[(3-amino-4-methylbenzoyl)amino]-3-chlorobenzenesulfonic acid (CID 21491240) is 4-[(3-amino-4-methylbenzoyl)amino]-3-chlorobenzenesulfonic acid.
What is the SMILES notation for 4-[(3-amino-4-methylbenzoyl)amino]-3-chlorobenzenesulfonic acid?
The canonical SMILES for 4-[(3-amino-4-methylbenzoyl)amino]-3-chlorobenzenesulfonic acid is Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)O)cc2Cl)cc1N.
What is the InChIKey of 4-[(3-amino-4-methylbenzoyl)amino]-3-chlorobenzenesulfonic acid?
The InChIKey is MZEICVQJQXEYKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O4S/c1-8-2-3-9(6-12(8)16)14(18)17-13-5-4-10(7-11(13)15)22(19,20)21/h2-7H,16H2,1H3,(H,17,18)(H,19,20,21).
What are the key properties of 4-[(3-amino-4-methylbenzoyl)amino]-3-chlorobenzenesulfonic acid?
4-[(3-amino-4-methylbenzoyl)amino]-3-chlorobenzenesulfonic acid has a molecular weight of 340.79 g/mol, XLogP of 2.73, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-amino-4-methylbenzoyl)amino]-3-chlorobenzenesulfonic acid is sourced from PubChem (CID 21491240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).