[4-[benzoyl-(4-methylphenyl)sulfonylamino]-2-chloronaphthalen-1-yl] benzoate

C31H22ClNO5S — CID 5117800

IUPAC[4-[benzoyl-(4-methylphenyl)sulfonylamino]-2-chloronaphthalen-1-yl] benzoate
SMILESCc1ccc(S(=O)(=O)N(C(=O)c2ccccc2)c2cc(Cl)c(OC(=O)c3ccccc3)c3ccccc23)cc1
InChIInChI=1S/C31H22ClNO5S/c1-21-16-18-24(19-17-21)39(36,37)33(30(34)22-10-4-2-5-11-22)28-20-27(32)29(26-15-9-8-14-25(26)28)38-31(35)23-12-6-3-7-13-23/h2-20H,1H3
InChIKeyOHKZUKGMTJNBDS-UHFFFAOYSA-N
MW556.04 g/mol
LogP7.06
Rot. Bonds6

About [4-[benzoyl-(4-methylphenyl)sulfonylamino]-2-chloronaphthalen-1-yl] benzoate

[4-[benzoyl-(4-methylphenyl)sulfonylamino]-2-chloronaphthalen-1-yl] benzoate (PubChem CID 5117800) has the molecular formula C31H22ClNO5S and a molecular weight of 556.04 g/mol. Its IUPAC name is [4-[benzoyl-(4-methylphenyl)sulfonylamino]-2-chloronaphthalen-1-yl] benzoate.

Molecular Properties

Compound Name[4-[benzoyl-(4-methylphenyl)sulfonylamino]-2-chloronaphthalen-1-yl] benzoate
PubChem CID5117800
Molecular FormulaC31H22ClNO5S
Molecular Weight556.04 g/mol
Exact Mass555.09
IUPAC Name[4-[benzoyl-(4-methylphenyl)sulfonylamino]-2-chloronaphthalen-1-yl] benzoate
SMILESCc1ccc(S(=O)(=O)N(C(=O)c2ccccc2)c2cc(Cl)c(OC(=O)c3ccccc3)c3ccccc23)cc1
InChIInChI=1S/C31H22ClNO5S/c1-21-16-18-24(19-17-21)39(36,37)33(30(34)22-10-4-2-5-11-22)28-20-27(32)29(26-15-9-8-14-25(26)28)38-31(35)23-12-6-3-7-13-23/h2-20H,1H3
InChIKeyOHKZUKGMTJNBDS-UHFFFAOYSA-N
XLogP7.06
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.04
LogP ≤ 57.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [4-[benzoyl-(4-methylphenyl)sulfonylamino]-2-chloronaphthalen-1-yl] benzoate 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

5-Chloro-N-{3-chloro-4-[(4-chloronaphthalen-1-YL)oxy]phenyl}-2-(4-chlorobenzenesulfonamido)benzamide
CID 482197
4-[Acetyl(phenylsulfonyl)amino]-2-chloro-1-naphthyl acetate
CID 1381611
4-(4-chloro-N-((4-fluorophenyl)sulfonyl)benzamido)naphthalen-1-yl 4-chlorobenzoate
CID 4049775
[4-[(4-Methylbenzoyl)-naphthalen-2-ylsulfonylamino]naphthalen-1-yl] 4-methylbenzoate
CID 1582548
[4-[Benzenesulfonyl(benzoyl)amino]naphthalen-1-yl] benzoate
CID 1716410
[4-[Benzoyl-(4-fluorophenyl)sulfonylamino]naphthalen-1-yl] benzoate
CID 23824937
[4-[(4-Fluorophenyl)sulfonyl-(4-methylbenzoyl)amino]naphthalen-1-yl] 4-methylbenzoate
CID 24165535
[4-[Acetyl-(4-methylphenyl)sulfonylamino]-2-chloronaphthalen-1-yl] acetate
CID 1098502
2-Chloro-4-[(phenylsulfonyl)amino]-1-naphthyl benzoate
CID 1098515
4-[Butyryl(2-naphthylsulfonyl)amino]-2-chlorophenyl butyrate
CID 1098525
4-{(4-Chlorobenzoyl)[(4-isopropylphenyl)sulfonyl]amino}phenyl 4-chlorobenzoate
CID 1582647
4-[N-(4-Methylbenzenesulfonyl)benzamido]naphthalen-1-YL benzoate
CID 2285513

Frequently Asked Questions

What is the IUPAC name of [4-[benzoyl-(4-methylphenyl)sulfonylamino]-2-chloronaphthalen-1-yl] benzoate?
The IUPAC name of [4-[benzoyl-(4-methylphenyl)sulfonylamino]-2-chloronaphthalen-1-yl] benzoate (CID 5117800) is [4-[benzoyl-(4-methylphenyl)sulfonylamino]-2-chloronaphthalen-1-yl] benzoate.
What is the SMILES notation for [4-[benzoyl-(4-methylphenyl)sulfonylamino]-2-chloronaphthalen-1-yl] benzoate?
The canonical SMILES for [4-[benzoyl-(4-methylphenyl)sulfonylamino]-2-chloronaphthalen-1-yl] benzoate is Cc1ccc(S(=O)(=O)N(C(=O)c2ccccc2)c2cc(Cl)c(OC(=O)c3ccccc3)c3ccccc23)cc1.
What is the InChIKey of [4-[benzoyl-(4-methylphenyl)sulfonylamino]-2-chloronaphthalen-1-yl] benzoate?
The InChIKey is OHKZUKGMTJNBDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22ClNO5S/c1-21-16-18-24(19-17-21)39(36,37)33(30(34)22-10-4-2-5-11-22)28-20-27(32)29(26-15-9-8-14-25(26)28)38-31(35)23-12-6-3-7-13-23/h2-20H,1H3.
What are the key properties of [4-[benzoyl-(4-methylphenyl)sulfonylamino]-2-chloronaphthalen-1-yl] benzoate?
[4-[benzoyl-(4-methylphenyl)sulfonylamino]-2-chloronaphthalen-1-yl] benzoate has a molecular weight of 556.04 g/mol, XLogP of 7.06, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[benzoyl-(4-methylphenyl)sulfonylamino]-2-chloronaphthalen-1-yl] benzoate is sourced from PubChem (CID 5117800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).