methyl 3-amino-4-(4-chlorophenyl)sulfonylbenzoate

C14H12ClNO4S — CID 5085672

IUPACmethyl 3-amino-4-(4-chlorophenyl)sulfonylbenzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)c2ccc(Cl)cc2)c(N)c1
InChIInChI=1S/C14H12ClNO4S/c1-20-14(17)9-2-7-13(12(16)8-9)21(18,19)11-5-3-10(15)4-6-11/h2-8H,16H2,1H3
InChIKeyMUFPPOUAVBACAO-UHFFFAOYSA-N
MW325.77 g/mol
LogP2.54
Rot. Bonds3

About methyl 3-amino-4-(4-chlorophenyl)sulfonylbenzoate

methyl 3-amino-4-(4-chlorophenyl)sulfonylbenzoate (PubChem CID 5085672) has the molecular formula C14H12ClNO4S and a molecular weight of 325.77 g/mol. Its IUPAC name is methyl 3-amino-4-(4-chlorophenyl)sulfonylbenzoate.

Molecular Properties

Compound Namemethyl 3-amino-4-(4-chlorophenyl)sulfonylbenzoate
PubChem CID5085672
Molecular FormulaC14H12ClNO4S
Molecular Weight325.77 g/mol
Exact Mass325.02
IUPAC Namemethyl 3-amino-4-(4-chlorophenyl)sulfonylbenzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)c2ccc(Cl)cc2)c(N)c1
InChIInChI=1S/C14H12ClNO4S/c1-20-14(17)9-2-7-13(12(16)8-9)21(18,19)11-5-3-10(15)4-6-11/h2-8H,16H2,1H3
InChIKeyMUFPPOUAVBACAO-UHFFFAOYSA-N
XLogP2.54
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.77
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 3-amino-4-(4-chlorophenyl)sulfonylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Methyl 3-(4-methylbenzenesulfonamido)benzoate
CID 1159052
4-Chloro-3-[(4-ethoxycarbonylphenyl)sulfonylamino]benzoic acid
CID 2368110
3-(Acetylamino)-4-[(4-chlorophenyl)sulfonyl]benzoic acid
CID 3244183
Methyl 3-amino-4-(4-fluorophenyl)sulfanylbenzoate
CID 3422179
3-Amino-4-[(4-chlorophenyl)thio]benzoic acid methyl ester
CID 4547303
Methyl 4-amino-3-{[(4-chlorophenyl)sulfonyl]methyl}benzenecarboxylate
CID 3743840
3-(Butanoylamino)-4-(4-chlorophenyl)sulfonylbenzoic acid
CID 4590452
Methyl 3-amino-4-(benzenesulfonyl)benzoate
CID 1489303
Methyl 3-amino-4-[(4-methylphenyl)thio]benzoate
CID 3238178
Methyl 4-(4-aminophenyl)sulfonylbenzoate
CID 486075
3-(4-Chlorobenzenesulfonamido)benzoic acid
CID 773554
3-[(5-Chloro-2-methylphenyl)sulfonylamino]-4-methylsulfanylbenzoic acid
CID 178323382

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-(4-chlorophenyl)sulfonylbenzoate?
The IUPAC name of methyl 3-amino-4-(4-chlorophenyl)sulfonylbenzoate (CID 5085672) is methyl 3-amino-4-(4-chlorophenyl)sulfonylbenzoate.
What is the SMILES notation for methyl 3-amino-4-(4-chlorophenyl)sulfonylbenzoate?
The canonical SMILES for methyl 3-amino-4-(4-chlorophenyl)sulfonylbenzoate is COC(=O)c1ccc(S(=O)(=O)c2ccc(Cl)cc2)c(N)c1.
What is the InChIKey of methyl 3-amino-4-(4-chlorophenyl)sulfonylbenzoate?
The InChIKey is MUFPPOUAVBACAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClNO4S/c1-20-14(17)9-2-7-13(12(16)8-9)21(18,19)11-5-3-10(15)4-6-11/h2-8H,16H2,1H3.
What are the key properties of methyl 3-amino-4-(4-chlorophenyl)sulfonylbenzoate?
methyl 3-amino-4-(4-chlorophenyl)sulfonylbenzoate has a molecular weight of 325.77 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-(4-chlorophenyl)sulfonylbenzoate is sourced from PubChem (CID 5085672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).