3-[[3-(azepan-1-ylsulfonyl)-4-chlorobenzoyl]amino]benzoic acid

C20H21ClN2O5S — CID 1251694

IUPAC3-[[3-(azepan-1-ylsulfonyl)-4-chlorobenzoyl]amino]benzoic acid
SMILESO=C(O)c1cccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCCC3)c2)c1
InChIInChI=1S/C20H21ClN2O5S/c21-17-9-8-14(19(24)22-16-7-5-6-15(12-16)20(25)26)13-18(17)29(27,28)23-10-3-1-2-4-11-23/h5-9,12-13H,1-4,10-11H2,(H,22,24)(H,25,26)
InChIKeyHUVHEVNCIMLRMZ-UHFFFAOYSA-N
MW436.92 g/mol
LogP3.86
Rot. Bonds5

About 3-[[3-(azepan-1-ylsulfonyl)-4-chlorobenzoyl]amino]benzoic acid

3-[[3-(azepan-1-ylsulfonyl)-4-chlorobenzoyl]amino]benzoic acid (PubChem CID 1251694) has the molecular formula C20H21ClN2O5S and a molecular weight of 436.92 g/mol. Its IUPAC name is 3-[[3-(azepan-1-ylsulfonyl)-4-chlorobenzoyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[3-(azepan-1-ylsulfonyl)-4-chlorobenzoyl]amino]benzoic acid
PubChem CID1251694
Molecular FormulaC20H21ClN2O5S
Molecular Weight436.92 g/mol
Exact Mass436.09
IUPAC Name3-[[3-(azepan-1-ylsulfonyl)-4-chlorobenzoyl]amino]benzoic acid
SMILESO=C(O)c1cccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCCC3)c2)c1
InChIInChI=1S/C20H21ClN2O5S/c21-17-9-8-14(19(24)22-16-7-5-6-15(12-16)20(25)26)13-18(17)29(27,28)23-10-3-1-2-4-11-23/h5-9,12-13H,1-4,10-11H2,(H,22,24)(H,25,26)
InChIKeyHUVHEVNCIMLRMZ-UHFFFAOYSA-N
XLogP3.86
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.92
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[[3-(azepan-1-ylsulfonyl)-4-chlorobenzoyl]amino]benzoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(azepan-1-ylsulfonyl)-4-chlorobenzoyl]amino]benzoic acid?
The IUPAC name of 3-[[3-(azepan-1-ylsulfonyl)-4-chlorobenzoyl]amino]benzoic acid (CID 1251694) is 3-[[3-(azepan-1-ylsulfonyl)-4-chlorobenzoyl]amino]benzoic acid.
What is the SMILES notation for 3-[[3-(azepan-1-ylsulfonyl)-4-chlorobenzoyl]amino]benzoic acid?
The canonical SMILES for 3-[[3-(azepan-1-ylsulfonyl)-4-chlorobenzoyl]amino]benzoic acid is O=C(O)c1cccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCCC3)c2)c1.
What is the InChIKey of 3-[[3-(azepan-1-ylsulfonyl)-4-chlorobenzoyl]amino]benzoic acid?
The InChIKey is HUVHEVNCIMLRMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O5S/c21-17-9-8-14(19(24)22-16-7-5-6-15(12-16)20(25)26)13-18(17)29(27,28)23-10-3-1-2-4-11-23/h5-9,12-13H,1-4,10-11H2,(H,22,24)(H,25,26).
What are the key properties of 3-[[3-(azepan-1-ylsulfonyl)-4-chlorobenzoyl]amino]benzoic acid?
3-[[3-(azepan-1-ylsulfonyl)-4-chlorobenzoyl]amino]benzoic acid has a molecular weight of 436.92 g/mol, XLogP of 3.86, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(azepan-1-ylsulfonyl)-4-chlorobenzoyl]amino]benzoic acid is sourced from PubChem (CID 1251694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).