2-(benzenesulfonamidomethyl)-1,4-oxazepane-4-carboxylic acid

C13H18N2O5S — CID 123828781

IUPAC2-(benzenesulfonamidomethyl)-1,4-oxazepane-4-carboxylic acid
SMILESO=C(O)N1CCCOC(CNS(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C13H18N2O5S/c16-13(17)15-7-4-8-20-11(10-15)9-14-21(18,19)12-5-2-1-3-6-12/h1-3,5-6,11,14H,4,7-10H2,(H,16,17)
InChIKeyBPYIRFCZFWQXCQ-UHFFFAOYSA-N
MW314.36 g/mol
LogP0.73
Rot. Bonds4

About 2-(benzenesulfonamidomethyl)-1,4-oxazepane-4-carboxylic acid

2-(benzenesulfonamidomethyl)-1,4-oxazepane-4-carboxylic acid (PubChem CID 123828781) has the molecular formula C13H18N2O5S and a molecular weight of 314.36 g/mol. Its IUPAC name is 2-(benzenesulfonamidomethyl)-1,4-oxazepane-4-carboxylic acid.

Molecular Properties

Compound Name2-(benzenesulfonamidomethyl)-1,4-oxazepane-4-carboxylic acid
PubChem CID123828781
Molecular FormulaC13H18N2O5S
Molecular Weight314.36 g/mol
Exact Mass314.09
IUPAC Name2-(benzenesulfonamidomethyl)-1,4-oxazepane-4-carboxylic acid
SMILESO=C(O)N1CCCOC(CNS(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C13H18N2O5S/c16-13(17)15-7-4-8-20-11(10-15)9-14-21(18,19)12-5-2-1-3-6-12/h1-3,5-6,11,14H,4,7-10H2,(H,16,17)
InChIKeyBPYIRFCZFWQXCQ-UHFFFAOYSA-N
XLogP0.73
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[(2R)-oxolan-2-yl]methylsulfamoyl]benzoic acid
CID 796841
3-(azepane-1-carbonyl)-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 43002594
4-(benzenesulfonamido)-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide
CID 1025633
2-(benzenesulfonamido)-N-(oxolan-2-ylmethyl)acetamide
CID 2942219
N-[[(2R)-4-benzyl-1,4-oxazepan-2-yl]methyl]methanesulfonamide
CID 124623968
1-[4-(oxolan-2-ylmethylsulfamoyl)benzoyl]piperidine-4-carboxylic acid
CID 45341313
N-[[4-(pyrrolidine-1-carbonyl)cyclohexyl]methyl]benzenesulfonamide
CID 3444645
3-(4-formylpiperazine-1-carbonyl)-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 109063902
N-benzyl-3-(oxolan-2-ylmethylsulfamoyl)benzamide
CID 51160928
N-[[(2S)-4-acetylmorpholin-2-yl]methyl]-4-butylbenzenesulfonamide
CID 125435531
N-[(4-benzylmorpholin-2-yl)methyl]-3-(oxolan-2-ylmethylsulfamoyl)benzamide
CID 55526641
N-(1-benzylpyrrolidin-3-yl)-4-(oxolan-2-ylmethylsulfamoyl)benzamide
CID 24633069

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonamidomethyl)-1,4-oxazepane-4-carboxylic acid?
The IUPAC name of 2-(benzenesulfonamidomethyl)-1,4-oxazepane-4-carboxylic acid (CID 123828781) is 2-(benzenesulfonamidomethyl)-1,4-oxazepane-4-carboxylic acid.
What is the SMILES notation for 2-(benzenesulfonamidomethyl)-1,4-oxazepane-4-carboxylic acid?
The canonical SMILES for 2-(benzenesulfonamidomethyl)-1,4-oxazepane-4-carboxylic acid is O=C(O)N1CCCOC(CNS(=O)(=O)c2ccccc2)C1.
What is the InChIKey of 2-(benzenesulfonamidomethyl)-1,4-oxazepane-4-carboxylic acid?
The InChIKey is BPYIRFCZFWQXCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5S/c16-13(17)15-7-4-8-20-11(10-15)9-14-21(18,19)12-5-2-1-3-6-12/h1-3,5-6,11,14H,4,7-10H2,(H,16,17).
What are the key properties of 2-(benzenesulfonamidomethyl)-1,4-oxazepane-4-carboxylic acid?
2-(benzenesulfonamidomethyl)-1,4-oxazepane-4-carboxylic acid has a molecular weight of 314.36 g/mol, XLogP of 0.73, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonamidomethyl)-1,4-oxazepane-4-carboxylic acid is sourced from PubChem (CID 123828781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).