3-(1,4-diazepan-1-ylsulfonyl)benzoic acid

C12H16N2O4S — CID 61405195

IUPAC3-(1,4-diazepan-1-ylsulfonyl)benzoic acid
SMILESO=C(O)c1cccc(S(=O)(=O)N2CCCNCC2)c1
InChIInChI=1S/C12H16N2O4S/c15-12(16)10-3-1-4-11(9-10)19(17,18)14-7-2-5-13-6-8-14/h1,3-4,9,13H,2,5-8H2,(H,15,16)
InChIKeyWGBJANNLJXYEPC-UHFFFAOYSA-N
MW284.34 g/mol
LogP0.37
Rot. Bonds3

About 3-(1,4-diazepan-1-ylsulfonyl)benzoic acid

3-(1,4-diazepan-1-ylsulfonyl)benzoic acid (PubChem CID 61405195) has the molecular formula C12H16N2O4S and a molecular weight of 284.34 g/mol. Its IUPAC name is 3-(1,4-diazepan-1-ylsulfonyl)benzoic acid.

Molecular Properties

Compound Name3-(1,4-diazepan-1-ylsulfonyl)benzoic acid
PubChem CID61405195
Molecular FormulaC12H16N2O4S
Molecular Weight284.34 g/mol
Exact Mass284.08
IUPAC Name3-(1,4-diazepan-1-ylsulfonyl)benzoic acid
SMILESO=C(O)c1cccc(S(=O)(=O)N2CCCNCC2)c1
InChIInChI=1S/C12H16N2O4S/c15-12(16)10-3-1-4-11(9-10)19(17,18)14-7-2-5-13-6-8-14/h1,3-4,9,13H,2,5-8H2,(H,15,16)
InChIKeyWGBJANNLJXYEPC-UHFFFAOYSA-N
XLogP0.37
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-piperazin-1-ylsulfonylbenzoic acid
CID 18801880
1-[3-(1,4-diazepan-1-ylsulfonyl)phenyl]propan-1-one
CID 119963642
1-(3-phenylphenyl)sulfonyl-1,4-diazepane
CID 120999353
3-(1,4-diazepan-1-ylsulfonyl)-N-[(1S)-1-phenylethyl]benzamide
CID 97201245
methyl 3-piperazin-1-ylsulfonylbenzoate
CID 39384372
3-piperazin-1-ylsulfonylbenzohydrazide
CID 141457773
4-[3-(1,4-diazepane-1-carbonyl)phenyl]sulfonylpiperazin-2-one
CID 119418489
3-(1,4-diazepan-1-ylsulfonyl)-N,N-dimethylbenzenesulfonamide
CID 119963222
1-[3-(bromomethyl)phenyl]sulfonyl-1,4-diazepane
CID 71650578
3-(1,4-diazepan-1-ylsulfonyl)-4-methylbenzoic acid
CID 61405052
3-(4-hydroxypiperidin-1-yl)sulfonylbenzoic acid
CID 16783100
3-pyrrolidin-1-ylsulfonylbenzoyl chloride
CID 18801888

Frequently Asked Questions

What is the IUPAC name of 3-(1,4-diazepan-1-ylsulfonyl)benzoic acid?
The IUPAC name of 3-(1,4-diazepan-1-ylsulfonyl)benzoic acid (CID 61405195) is 3-(1,4-diazepan-1-ylsulfonyl)benzoic acid.
What is the SMILES notation for 3-(1,4-diazepan-1-ylsulfonyl)benzoic acid?
The canonical SMILES for 3-(1,4-diazepan-1-ylsulfonyl)benzoic acid is O=C(O)c1cccc(S(=O)(=O)N2CCCNCC2)c1.
What is the InChIKey of 3-(1,4-diazepan-1-ylsulfonyl)benzoic acid?
The InChIKey is WGBJANNLJXYEPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4S/c15-12(16)10-3-1-4-11(9-10)19(17,18)14-7-2-5-13-6-8-14/h1,3-4,9,13H,2,5-8H2,(H,15,16).
What are the key properties of 3-(1,4-diazepan-1-ylsulfonyl)benzoic acid?
3-(1,4-diazepan-1-ylsulfonyl)benzoic acid has a molecular weight of 284.34 g/mol, XLogP of 0.37, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,4-diazepan-1-ylsulfonyl)benzoic acid is sourced from PubChem (CID 61405195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).