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

C13H18N2O4S — CID 61405052

IUPAC3-(1,4-diazepan-1-ylsulfonyl)-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1S(=O)(=O)N1CCCNCC1
InChIInChI=1S/C13H18N2O4S/c1-10-3-4-11(13(16)17)9-12(10)20(18,19)15-7-2-5-14-6-8-15/h3-4,9,14H,2,5-8H2,1H3,(H,16,17)
InChIKeyGFGMFGKANLVQJF-UHFFFAOYSA-N
MW298.36 g/mol
LogP0.68
Rot. Bonds3

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

3-(1,4-diazepan-1-ylsulfonyl)-4-methylbenzoic acid (PubChem CID 61405052) has the molecular formula C13H18N2O4S and a molecular weight of 298.36 g/mol. Its IUPAC name is 3-(1,4-diazepan-1-ylsulfonyl)-4-methylbenzoic acid.

Molecular Properties

Compound Name3-(1,4-diazepan-1-ylsulfonyl)-4-methylbenzoic acid
PubChem CID61405052
Molecular FormulaC13H18N2O4S
Molecular Weight298.36 g/mol
Exact Mass298.10
IUPAC Name3-(1,4-diazepan-1-ylsulfonyl)-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1S(=O)(=O)N1CCCNCC1
InChIInChI=1S/C13H18N2O4S/c1-10-3-4-11(13(16)17)9-12(10)20(18,19)15-7-2-5-14-6-8-15/h3-4,9,14H,2,5-8H2,1H3,(H,16,17)
InChIKeyGFGMFGKANLVQJF-UHFFFAOYSA-N
XLogP0.68
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-methyl-3-piperazin-1-ylsulfonylbenzoate;hydrochloride
CID 119961823
methyl 4-(1,4-diazepan-1-ylsulfonyl)-3-methylbenzoate
CID 119963560
1-(2,5-dimethylphenyl)sulfonylpiperazine;hydrochloride
CID 119961871
1-(2,5-dimethylphenyl)sulfonyl-1,4,7-triazonane
CID 175127443
3-(1,4-diazepan-1-ylsulfonyl)benzoic acid
CID 61405195
4-methyl-N-(2-piperazin-1-ylethyl)-3-piperidin-1-ylsulfonylbenzamide
CID 119448829
4-methyl-3-piperidin-1-ylsulfonylbenzoate
CID 2057274
1-[2-methyl-4-(trifluoromethyl)phenyl]sulfonyl-1,4-diazepane;hydrochloride
CID 120999360
1-(4,5-dimethoxy-2-methylphenyl)sulfonyl-1,4-diazepane;hydrochloride
CID 119963342
3-methyl-4-(piperazin-1-ylsulfonylamino)benzoic acid
CID 61254687
N-cyclohexyl-4-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 1068516
3-(azepan-1-ylsulfonyl)-N-cycloheptyl-4-methylbenzamide
CID 9003730

Frequently Asked Questions

What is the IUPAC name of 3-(1,4-diazepan-1-ylsulfonyl)-4-methylbenzoic acid?
The IUPAC name of 3-(1,4-diazepan-1-ylsulfonyl)-4-methylbenzoic acid (CID 61405052) is 3-(1,4-diazepan-1-ylsulfonyl)-4-methylbenzoic acid.
What is the SMILES notation for 3-(1,4-diazepan-1-ylsulfonyl)-4-methylbenzoic acid?
The canonical SMILES for 3-(1,4-diazepan-1-ylsulfonyl)-4-methylbenzoic acid is Cc1ccc(C(=O)O)cc1S(=O)(=O)N1CCCNCC1.
What is the InChIKey of 3-(1,4-diazepan-1-ylsulfonyl)-4-methylbenzoic acid?
The InChIKey is GFGMFGKANLVQJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4S/c1-10-3-4-11(13(16)17)9-12(10)20(18,19)15-7-2-5-14-6-8-15/h3-4,9,14H,2,5-8H2,1H3,(H,16,17).
What are the key properties of 3-(1,4-diazepan-1-ylsulfonyl)-4-methylbenzoic acid?
3-(1,4-diazepan-1-ylsulfonyl)-4-methylbenzoic acid has a molecular weight of 298.36 g/mol, XLogP of 0.68, 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)-4-methylbenzoic acid is sourced from PubChem (CID 61405052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).