5-(azepan-1-yl)-2-[(2,4-dimethylphenyl)sulfonylamino]benzoic acid

C21H26N2O4S — CID 46325313

IUPAC5-(azepan-1-yl)-2-[(2,4-dimethylphenyl)sulfonylamino]benzoic acid
SMILESCc1ccc(S(=O)(=O)Nc2ccc(N3CCCCCC3)cc2C(=O)O)c(C)c1
InChIInChI=1S/C21H26N2O4S/c1-15-7-10-20(16(2)13-15)28(26,27)22-19-9-8-17(14-18(19)21(24)25)23-11-5-3-4-6-12-23/h7-10,13-14,22H,3-6,11-12H2,1-2H3,(H,24,25)
InChIKeyIOIOWGSZVZFDRF-UHFFFAOYSA-N
MW402.52 g/mol
LogP4.18
Rot. Bonds5

About 5-(azepan-1-yl)-2-[(2,4-dimethylphenyl)sulfonylamino]benzoic acid

5-(azepan-1-yl)-2-[(2,4-dimethylphenyl)sulfonylamino]benzoic acid (PubChem CID 46325313) has the molecular formula C21H26N2O4S and a molecular weight of 402.52 g/mol. Its IUPAC name is 5-(azepan-1-yl)-2-[(2,4-dimethylphenyl)sulfonylamino]benzoic acid.

Molecular Properties

Compound Name5-(azepan-1-yl)-2-[(2,4-dimethylphenyl)sulfonylamino]benzoic acid
PubChem CID46325313
Molecular FormulaC21H26N2O4S
Molecular Weight402.52 g/mol
Exact Mass402.16
IUPAC Name5-(azepan-1-yl)-2-[(2,4-dimethylphenyl)sulfonylamino]benzoic acid
SMILESCc1ccc(S(=O)(=O)Nc2ccc(N3CCCCCC3)cc2C(=O)O)c(C)c1
InChIInChI=1S/C21H26N2O4S/c1-15-7-10-20(16(2)13-15)28(26,27)22-19-9-8-17(14-18(19)21(24)25)23-11-5-3-4-6-12-23/h7-10,13-14,22H,3-6,11-12H2,1-2H3,(H,24,25)
InChIKeyIOIOWGSZVZFDRF-UHFFFAOYSA-N
XLogP4.18
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2-acetamido-5-methylphenyl)sulfonylamino]-5-(4-methyl-1,4-diazepan-1-yl)benzoic acid
CID 46325375
5-[4-(3-methylphenyl)piperazin-1-yl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]benzoic acid
CID 46325240
2-[(3,4-dimethylphenyl)sulfonylamino]-5-(4-methylpiperazin-1-yl)benzoic acid
CID 50780938
5-(azepan-1-yl)-2-[[4-(2-methylpropyl)phenyl]sulfonylamino]benzoic acid
CID 46325342
5-[(2,4-dimethylphenyl)sulfonylamino]-6-pyrrolidin-1-ylpyridine-3-carboxylic acid
CID 53056820
3-[(2,4-dimethylphenyl)sulfonylamino]-2-methylbenzoic acid
CID 166178665
2-[[4-(2-methylpropyl)phenyl]sulfonylamino]-5-pyrrolidin-1-ylbenzoic acid
CID 46325343
2-[(3,4-dimethylphenyl)sulfonylamino]-5-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)benzoic acid
CID 46325325
5-(4-benzylpiperidin-1-yl)-2-[(2-methylphenyl)sulfonylamino]benzoic acid
CID 46325359
2-(azocan-1-yl)-5-[(2,4-dimethylphenyl)sulfonylamino]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid
CID 146054705
3-[(2,4-dimethylphenyl)sulfonylamino]-4-[4-(4-fluorophenyl)piperazin-1-yl]benzoic acid
CID 46291907
2-[(2-fluoro-5-methylphenyl)sulfonylamino]-5-methylbenzoic acid
CID 51114826

Frequently Asked Questions

What is the IUPAC name of 5-(azepan-1-yl)-2-[(2,4-dimethylphenyl)sulfonylamino]benzoic acid?
The IUPAC name of 5-(azepan-1-yl)-2-[(2,4-dimethylphenyl)sulfonylamino]benzoic acid (CID 46325313) is 5-(azepan-1-yl)-2-[(2,4-dimethylphenyl)sulfonylamino]benzoic acid.
What is the SMILES notation for 5-(azepan-1-yl)-2-[(2,4-dimethylphenyl)sulfonylamino]benzoic acid?
The canonical SMILES for 5-(azepan-1-yl)-2-[(2,4-dimethylphenyl)sulfonylamino]benzoic acid is Cc1ccc(S(=O)(=O)Nc2ccc(N3CCCCCC3)cc2C(=O)O)c(C)c1.
What is the InChIKey of 5-(azepan-1-yl)-2-[(2,4-dimethylphenyl)sulfonylamino]benzoic acid?
The InChIKey is IOIOWGSZVZFDRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O4S/c1-15-7-10-20(16(2)13-15)28(26,27)22-19-9-8-17(14-18(19)21(24)25)23-11-5-3-4-6-12-23/h7-10,13-14,22H,3-6,11-12H2,1-2H3,(H,24,25).
What are the key properties of 5-(azepan-1-yl)-2-[(2,4-dimethylphenyl)sulfonylamino]benzoic acid?
5-(azepan-1-yl)-2-[(2,4-dimethylphenyl)sulfonylamino]benzoic acid has a molecular weight of 402.52 g/mol, XLogP of 4.18, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azepan-1-yl)-2-[(2,4-dimethylphenyl)sulfonylamino]benzoic acid is sourced from PubChem (CID 46325313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).