5-(azepan-1-yl)-2-[[4-(2-methylpropyl)phenyl]sulfonylamino]benzoic acid

C23H30N2O4S — CID 46325342

IUPAC5-(azepan-1-yl)-2-[[4-(2-methylpropyl)phenyl]sulfonylamino]benzoic acid
SMILESCC(C)Cc1ccc(S(=O)(=O)Nc2ccc(N3CCCCCC3)cc2C(=O)O)cc1
InChIInChI=1S/C23H30N2O4S/c1-17(2)15-18-7-10-20(11-8-18)30(28,29)24-22-12-9-19(16-21(22)23(26)27)25-13-5-3-4-6-14-25/h7-12,16-17,24H,3-6,13-15H2,1-2H3,(H,26,27)
InChIKeyAJSPRLZISXRURI-UHFFFAOYSA-N
MW430.57 g/mol
LogP4.76
Rot. Bonds7

About 5-(azepan-1-yl)-2-[[4-(2-methylpropyl)phenyl]sulfonylamino]benzoic acid

5-(azepan-1-yl)-2-[[4-(2-methylpropyl)phenyl]sulfonylamino]benzoic acid (PubChem CID 46325342) has the molecular formula C23H30N2O4S and a molecular weight of 430.57 g/mol. Its IUPAC name is 5-(azepan-1-yl)-2-[[4-(2-methylpropyl)phenyl]sulfonylamino]benzoic acid.

Molecular Properties

Compound Name5-(azepan-1-yl)-2-[[4-(2-methylpropyl)phenyl]sulfonylamino]benzoic acid
PubChem CID46325342
Molecular FormulaC23H30N2O4S
Molecular Weight430.57 g/mol
Exact Mass430.19
IUPAC Name5-(azepan-1-yl)-2-[[4-(2-methylpropyl)phenyl]sulfonylamino]benzoic acid
SMILESCC(C)Cc1ccc(S(=O)(=O)Nc2ccc(N3CCCCCC3)cc2C(=O)O)cc1
InChIInChI=1S/C23H30N2O4S/c1-17(2)15-18-7-10-20(11-8-18)30(28,29)24-22-12-9-19(16-21(22)23(26)27)25-13-5-3-4-6-14-25/h7-12,16-17,24H,3-6,13-15H2,1-2H3,(H,26,27)
InChIKeyAJSPRLZISXRURI-UHFFFAOYSA-N
XLogP4.76
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.57
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5-(azepan-1-yl)-2-[[4-(2-methylpropyl)phenyl]sulfonylamino]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

Related Compounds

2-[[4-(2-methylpropyl)phenyl]sulfonylamino]-5-pyrrolidin-1-ylbenzoic acid
CID 46325343
5-(4-ethylpiperazin-1-yl)-2-[[4-(2-methylpropyl)phenyl]sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146057807
5-(4-phenylpiperazin-1-yl)-2-[(4-propylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146057862
5-(4-benzylpiperidin-1-yl)-2-[(4-propan-2-ylphenyl)sulfonylamino]benzoic acid
CID 46325331
5-(azepan-1-yl)-2-[(2,4-dimethylphenyl)sulfonylamino]benzoic acid
CID 46325313
2-(benzenesulfonamido)-5-morpholin-4-ylbenzoic acid
CID 45302820
2-(benzenesulfonamido)-5-(4-phenylpiperazin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid
CID 146057681
2-[(4-ethoxyphenyl)sulfonylamino]-5-morpholin-4-ylbenzoic acid
CID 46325373
2-[(4-chlorophenyl)sulfonylamino]-5-(4-methylpiperazin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid
CID 146057692
2-[(3,4-dimethylphenyl)sulfonylamino]-5-(4-methylpiperazin-1-yl)benzoic acid
CID 50780938
4-(4-methylpiperazin-1-yl)-3-[[4-(2-methylpropyl)phenyl]sulfonylamino]benzoic acid
CID 46291741
3-[[4-(2-methylpropyl)phenyl]sulfonylamino]-4-(4-piperidin-1-ylpiperidin-1-yl)benzoic acid
CID 50767042

Frequently Asked Questions

What is the IUPAC name of 5-(azepan-1-yl)-2-[[4-(2-methylpropyl)phenyl]sulfonylamino]benzoic acid?
The IUPAC name of 5-(azepan-1-yl)-2-[[4-(2-methylpropyl)phenyl]sulfonylamino]benzoic acid (CID 46325342) is 5-(azepan-1-yl)-2-[[4-(2-methylpropyl)phenyl]sulfonylamino]benzoic acid.
What is the SMILES notation for 5-(azepan-1-yl)-2-[[4-(2-methylpropyl)phenyl]sulfonylamino]benzoic acid?
The canonical SMILES for 5-(azepan-1-yl)-2-[[4-(2-methylpropyl)phenyl]sulfonylamino]benzoic acid is CC(C)Cc1ccc(S(=O)(=O)Nc2ccc(N3CCCCCC3)cc2C(=O)O)cc1.
What is the InChIKey of 5-(azepan-1-yl)-2-[[4-(2-methylpropyl)phenyl]sulfonylamino]benzoic acid?
The InChIKey is AJSPRLZISXRURI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O4S/c1-17(2)15-18-7-10-20(11-8-18)30(28,29)24-22-12-9-19(16-21(22)23(26)27)25-13-5-3-4-6-14-25/h7-12,16-17,24H,3-6,13-15H2,1-2H3,(H,26,27).
What are the key properties of 5-(azepan-1-yl)-2-[[4-(2-methylpropyl)phenyl]sulfonylamino]benzoic acid?
5-(azepan-1-yl)-2-[[4-(2-methylpropyl)phenyl]sulfonylamino]benzoic acid has a molecular weight of 430.57 g/mol, XLogP of 4.76, 7 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-[[4-(2-methylpropyl)phenyl]sulfonylamino]benzoic acid is sourced from PubChem (CID 46325342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).