4-[(4-benzyl-1,4-diazepan-1-yl)sulfonyl]benzoic acid

C19H22N2O4S — CID 120613639

IUPAC4-[(4-benzyl-1,4-diazepan-1-yl)sulfonyl]benzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)N2CCCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C19H22N2O4S/c22-19(23)17-7-9-18(10-8-17)26(24,25)21-12-4-11-20(13-14-21)15-16-5-2-1-3-6-16/h1-3,5-10H,4,11-15H2,(H,22,23)
InChIKeyLQCWWIULPWWFDN-UHFFFAOYSA-N
MW374.46 g/mol
LogP2.28
Rot. Bonds5

About 4-[(4-benzyl-1,4-diazepan-1-yl)sulfonyl]benzoic acid

4-[(4-benzyl-1,4-diazepan-1-yl)sulfonyl]benzoic acid (PubChem CID 120613639) has the molecular formula C19H22N2O4S and a molecular weight of 374.46 g/mol. Its IUPAC name is 4-[(4-benzyl-1,4-diazepan-1-yl)sulfonyl]benzoic acid.

Molecular Properties

Compound Name4-[(4-benzyl-1,4-diazepan-1-yl)sulfonyl]benzoic acid
PubChem CID120613639
Molecular FormulaC19H22N2O4S
Molecular Weight374.46 g/mol
Exact Mass374.13
IUPAC Name4-[(4-benzyl-1,4-diazepan-1-yl)sulfonyl]benzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)N2CCCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C19H22N2O4S/c22-19(23)17-7-9-18(10-8-17)26(24,25)21-12-4-11-20(13-14-21)15-16-5-2-1-3-6-16/h1-3,5-10H,4,11-15H2,(H,22,23)
InChIKeyLQCWWIULPWWFDN-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

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Related Compounds

3-[[4-(benzenesulfonyl)-1,4-diazepan-1-yl]methyl]benzoic acid
CID 122028806
1-[4-(4-benzylpiperazin-1-yl)sulfonylphenyl]sulfonylazepane
CID 1167101
1-benzyl-4-(4-propylphenyl)sulfonyl-1,4-diazepane
CID 3870068
[4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]phenyl]-(4-benzylpiperazin-1-yl)methanone
CID 43922265
1-benzyl-4-(4-fluorophenyl)sulfonylpiperazine
CID 563073
4-(4-benzylpiperazin-1-yl)sulfonyl-N-prop-2-enylbenzamide
CID 109058451
4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-propan-2-ylbenzamide
CID 43918409
4-(azocan-1-ylsulfonyl)benzoic acid
CID 23604687
ethyl 4-[[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]sulfonyl]benzoate
CID 17459639
1-(benzenesulfonyl)-4-[(4-fluorophenyl)methyl]piperazine;oxalic acid
CID 171154759
1-benzyl-4-(2-bromophenyl)sulfonyl-1,4-diazepane
CID 3819879
4-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-N-phenylbenzamide
CID 71902996

Frequently Asked Questions

What is the IUPAC name of 4-[(4-benzyl-1,4-diazepan-1-yl)sulfonyl]benzoic acid?
The IUPAC name of 4-[(4-benzyl-1,4-diazepan-1-yl)sulfonyl]benzoic acid (CID 120613639) is 4-[(4-benzyl-1,4-diazepan-1-yl)sulfonyl]benzoic acid.
What is the SMILES notation for 4-[(4-benzyl-1,4-diazepan-1-yl)sulfonyl]benzoic acid?
The canonical SMILES for 4-[(4-benzyl-1,4-diazepan-1-yl)sulfonyl]benzoic acid is O=C(O)c1ccc(S(=O)(=O)N2CCCN(Cc3ccccc3)CC2)cc1.
What is the InChIKey of 4-[(4-benzyl-1,4-diazepan-1-yl)sulfonyl]benzoic acid?
The InChIKey is LQCWWIULPWWFDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O4S/c22-19(23)17-7-9-18(10-8-17)26(24,25)21-12-4-11-20(13-14-21)15-16-5-2-1-3-6-16/h1-3,5-10H,4,11-15H2,(H,22,23).
What are the key properties of 4-[(4-benzyl-1,4-diazepan-1-yl)sulfonyl]benzoic acid?
4-[(4-benzyl-1,4-diazepan-1-yl)sulfonyl]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 4-[(4-benzyl-1,4-diazepan-1-yl)sulfonyl]benzoic acid is sourced from PubChem (CID 120613639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).