3-[[4-(benzenesulfonyl)-1,4-diazepan-1-yl]methyl]benzoic acid

C19H22N2O4S — CID 122028806

IUPAC3-[[4-(benzenesulfonyl)-1,4-diazepan-1-yl]methyl]benzoic acid
SMILESO=C(O)c1cccc(CN2CCCN(S(=O)(=O)c3ccccc3)CC2)c1
InChIInChI=1S/C19H22N2O4S/c22-19(23)17-7-4-6-16(14-17)15-20-10-5-11-21(13-12-20)26(24,25)18-8-2-1-3-9-18/h1-4,6-9,14H,5,10-13,15H2,(H,22,23)
InChIKeyDJGDXYYITUTTGJ-UHFFFAOYSA-N
MW374.46 g/mol
LogP2.28
Rot. Bonds5

About 3-[[4-(benzenesulfonyl)-1,4-diazepan-1-yl]methyl]benzoic acid

3-[[4-(benzenesulfonyl)-1,4-diazepan-1-yl]methyl]benzoic acid (PubChem CID 122028806) has the molecular formula C19H22N2O4S and a molecular weight of 374.46 g/mol. Its IUPAC name is 3-[[4-(benzenesulfonyl)-1,4-diazepan-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[4-(benzenesulfonyl)-1,4-diazepan-1-yl]methyl]benzoic acid
PubChem CID122028806
Molecular FormulaC19H22N2O4S
Molecular Weight374.46 g/mol
Exact Mass374.13
IUPAC Name3-[[4-(benzenesulfonyl)-1,4-diazepan-1-yl]methyl]benzoic acid
SMILESO=C(O)c1cccc(CN2CCCN(S(=O)(=O)c3ccccc3)CC2)c1
InChIInChI=1S/C19H22N2O4S/c22-19(23)17-7-4-6-16(14-17)15-20-10-5-11-21(13-12-20)26(24,25)18-8-2-1-3-9-18/h1-4,6-9,14H,5,10-13,15H2,(H,22,23)
InChIKeyDJGDXYYITUTTGJ-UHFFFAOYSA-N
XLogP2.28
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.46
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[[4-(benzenesulfonyl)-1,4-diazepan-1-yl]methyl]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

4-[(4-benzyl-1,4-diazepan-1-yl)sulfonyl]benzoic acid
CID 120613639
3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N,N-dimethylbenzamide
CID 43918658
3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-cyclooctylbenzamide
CID 38102818
3-(pyrrolidin-1-ylmethyl)benzoic acid
CID 16775864
N-(4-acetamidophenyl)-3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]benzamide
CID 43924269
1-(benzenesulfonyl)-4-[(3-chlorophenyl)methyl]piperazine
CID 1364863
3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-[4-(trifluoromethyl)phenyl]benzamide
CID 43924856
1-[4-(4-benzylpiperazin-1-yl)sulfonylphenyl]sulfonylazepane
CID 1167101
3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-(3,4-dichlorophenyl)benzamide
CID 38096110
3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-(2,4,6-trimethylphenyl)benzamide
CID 43923749
3-(azepan-1-ylmethyl)benzoic acid;hydrochloride
CID 138113123
3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-(3,4-dimethylphenyl)benzamide
CID 43919286

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(benzenesulfonyl)-1,4-diazepan-1-yl]methyl]benzoic acid?
The IUPAC name of 3-[[4-(benzenesulfonyl)-1,4-diazepan-1-yl]methyl]benzoic acid (CID 122028806) is 3-[[4-(benzenesulfonyl)-1,4-diazepan-1-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[4-(benzenesulfonyl)-1,4-diazepan-1-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[4-(benzenesulfonyl)-1,4-diazepan-1-yl]methyl]benzoic acid is O=C(O)c1cccc(CN2CCCN(S(=O)(=O)c3ccccc3)CC2)c1.
What is the InChIKey of 3-[[4-(benzenesulfonyl)-1,4-diazepan-1-yl]methyl]benzoic acid?
The InChIKey is DJGDXYYITUTTGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O4S/c22-19(23)17-7-4-6-16(14-17)15-20-10-5-11-21(13-12-20)26(24,25)18-8-2-1-3-9-18/h1-4,6-9,14H,5,10-13,15H2,(H,22,23).
What are the key properties of 3-[[4-(benzenesulfonyl)-1,4-diazepan-1-yl]methyl]benzoic acid?
3-[[4-(benzenesulfonyl)-1,4-diazepan-1-yl]methyl]benzoic acid has a molecular weight of 374.46 g/mol, XLogP of 2.28, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(benzenesulfonyl)-1,4-diazepan-1-yl]methyl]benzoic acid is sourced from PubChem (CID 122028806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).