2-[[5-(azepan-1-ylsulfonyl)-2-chlorobenzoyl]amino]benzoic acid

C20H21ClN2O5S — CID 1043267

IUPAC2-[[5-(azepan-1-ylsulfonyl)-2-chlorobenzoyl]amino]benzoic acid
SMILESO=C(Nc1ccccc1C(=O)O)c1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl
InChIInChI=1S/C20H21ClN2O5S/c21-17-10-9-14(29(27,28)23-11-5-1-2-6-12-23)13-16(17)19(24)22-18-8-4-3-7-15(18)20(25)26/h3-4,7-10,13H,1-2,5-6,11-12H2,(H,22,24)(H,25,26)
InChIKeyJQRCGDJYWZKQSE-UHFFFAOYSA-N
MW436.92 g/mol
LogP3.86
Rot. Bonds5

About 2-[[5-(azepan-1-ylsulfonyl)-2-chlorobenzoyl]amino]benzoic acid

2-[[5-(azepan-1-ylsulfonyl)-2-chlorobenzoyl]amino]benzoic acid (PubChem CID 1043267) has the molecular formula C20H21ClN2O5S and a molecular weight of 436.92 g/mol. Its IUPAC name is 2-[[5-(azepan-1-ylsulfonyl)-2-chlorobenzoyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[5-(azepan-1-ylsulfonyl)-2-chlorobenzoyl]amino]benzoic acid
PubChem CID1043267
Molecular FormulaC20H21ClN2O5S
Molecular Weight436.92 g/mol
Exact Mass436.09
IUPAC Name2-[[5-(azepan-1-ylsulfonyl)-2-chlorobenzoyl]amino]benzoic acid
SMILESO=C(Nc1ccccc1C(=O)O)c1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl
InChIInChI=1S/C20H21ClN2O5S/c21-17-10-9-14(29(27,28)23-11-5-1-2-6-12-23)13-16(17)19(24)22-18-8-4-3-7-15(18)20(25)26/h3-4,7-10,13H,1-2,5-6,11-12H2,(H,22,24)(H,25,26)
InChIKeyJQRCGDJYWZKQSE-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

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(azepan-1-ylsulfonyl)-2-chlorobenzoyl]amino]benzoic acid?
The IUPAC name of 2-[[5-(azepan-1-ylsulfonyl)-2-chlorobenzoyl]amino]benzoic acid (CID 1043267) is 2-[[5-(azepan-1-ylsulfonyl)-2-chlorobenzoyl]amino]benzoic acid.
What is the SMILES notation for 2-[[5-(azepan-1-ylsulfonyl)-2-chlorobenzoyl]amino]benzoic acid?
The canonical SMILES for 2-[[5-(azepan-1-ylsulfonyl)-2-chlorobenzoyl]amino]benzoic acid is O=C(Nc1ccccc1C(=O)O)c1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl.
What is the InChIKey of 2-[[5-(azepan-1-ylsulfonyl)-2-chlorobenzoyl]amino]benzoic acid?
The InChIKey is JQRCGDJYWZKQSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O5S/c21-17-10-9-14(29(27,28)23-11-5-1-2-6-12-23)13-16(17)19(24)22-18-8-4-3-7-15(18)20(25)26/h3-4,7-10,13H,1-2,5-6,11-12H2,(H,22,24)(H,25,26).
What are the key properties of 2-[[5-(azepan-1-ylsulfonyl)-2-chlorobenzoyl]amino]benzoic acid?
2-[[5-(azepan-1-ylsulfonyl)-2-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 2-[[5-(azepan-1-ylsulfonyl)-2-chlorobenzoyl]amino]benzoic acid is sourced from PubChem (CID 1043267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).