(4-methoxycarbonylphenyl) 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate

C21H22ClNO6S — CID 3920554

IUPAC(4-methoxycarbonylphenyl) 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate
SMILESCOC(=O)c1ccc(OC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCCC3)c2)cc1
InChIInChI=1S/C21H22ClNO6S/c1-28-20(24)15-6-9-17(10-7-15)29-21(25)16-8-11-18(22)19(14-16)30(26,27)23-12-4-2-3-5-13-23/h6-11,14H,2-5,12-13H2,1H3
InChIKeyBZIGMZXNVQLWKW-UHFFFAOYSA-N
MW451.93 g/mol
LogP3.91
Rot. Bonds5

About (4-methoxycarbonylphenyl) 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate

(4-methoxycarbonylphenyl) 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate (PubChem CID 3920554) has the molecular formula C21H22ClNO6S and a molecular weight of 451.93 g/mol. Its IUPAC name is (4-methoxycarbonylphenyl) 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate.

Molecular Properties

Compound Name(4-methoxycarbonylphenyl) 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate
PubChem CID3920554
Molecular FormulaC21H22ClNO6S
Molecular Weight451.93 g/mol
Exact Mass451.09
IUPAC Name(4-methoxycarbonylphenyl) 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate
SMILESCOC(=O)c1ccc(OC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCCC3)c2)cc1
InChIInChI=1S/C21H22ClNO6S/c1-28-20(24)15-6-9-17(10-7-15)29-21(25)16-8-11-18(22)19(14-16)30(26,27)23-12-4-2-3-5-13-23/h6-11,14H,2-5,12-13H2,1H3
InChIKeyBZIGMZXNVQLWKW-UHFFFAOYSA-N
XLogP3.91
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.93
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (4-methoxycarbonylphenyl) 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate 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

(4-methoxycarbonylphenyl) 4-chloro-3-piperidin-1-ylsulfonylbenzoate
CID 2634024
(4-acetylphenyl) 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 2679233
(4-methoxycarbonylphenyl)methyl 4-chloro-3-piperidin-1-ylsulfonylbenzoate
CID 3979318
(4-methoxyphenyl) 4-chloro-3-morpholin-4-ylsulfonylbenzoate
CID 42993326
(4-methoxyphenyl) 4-chloro-3-(3-methylpiperidin-1-yl)sulfonylbenzoate
CID 18207366
(6-bromonaphthalen-2-yl) 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 3909917
methyl 4-chloro-3-morpholin-4-ylsulfonylbenzoate
CID 779077
methyl 4-chloro-3-[(3S)-3-hydroxypiperidin-1-yl]sulfonylbenzoate
CID 107225197
methyl 4-chloro-3-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]sulfonylbenzoate
CID 30872528
4-chloro-3-piperidin-1-ylsulfonyl-N-propan-2-ylbenzamide
CID 4806697
phenyl 4-methyl-3-piperidin-1-ylsulfonylbenzoate
CID 2668435
(4-methoxycarbonylphenyl) 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate
CID 9192150

Frequently Asked Questions

What is the IUPAC name of (4-methoxycarbonylphenyl) 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate?
The IUPAC name of (4-methoxycarbonylphenyl) 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate (CID 3920554) is (4-methoxycarbonylphenyl) 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate.
What is the SMILES notation for (4-methoxycarbonylphenyl) 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate?
The canonical SMILES for (4-methoxycarbonylphenyl) 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate is COC(=O)c1ccc(OC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCCC3)c2)cc1.
What is the InChIKey of (4-methoxycarbonylphenyl) 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate?
The InChIKey is BZIGMZXNVQLWKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClNO6S/c1-28-20(24)15-6-9-17(10-7-15)29-21(25)16-8-11-18(22)19(14-16)30(26,27)23-12-4-2-3-5-13-23/h6-11,14H,2-5,12-13H2,1H3.
What are the key properties of (4-methoxycarbonylphenyl) 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate?
(4-methoxycarbonylphenyl) 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate has a molecular weight of 451.93 g/mol, XLogP of 3.91, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxycarbonylphenyl) 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate is sourced from PubChem (CID 3920554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).