5-methyl-2-(2-oxoazepan-3-yl)oxybenzenesulfonamide

C13H18N2O4S — CID 82921367

IUPAC5-methyl-2-(2-oxoazepan-3-yl)oxybenzenesulfonamide
SMILESCc1ccc(OC2CCCCNC2=O)c(S(N)(=O)=O)c1
InChIInChI=1S/C13H18N2O4S/c1-9-5-6-10(12(8-9)20(14,17)18)19-11-4-2-3-7-15-13(11)16/h5-6,8,11H,2-4,7H2,1H3,(H,15,16)(H2,14,17,18)
InChIKeySCNLXHFUXQOUII-UHFFFAOYSA-N
MW298.36 g/mol
LogP0.69
Rot. Bonds3

About 5-methyl-2-(2-oxoazepan-3-yl)oxybenzenesulfonamide

5-methyl-2-(2-oxoazepan-3-yl)oxybenzenesulfonamide (PubChem CID 82921367) has the molecular formula C13H18N2O4S and a molecular weight of 298.36 g/mol. Its IUPAC name is 5-methyl-2-(2-oxoazepan-3-yl)oxybenzenesulfonamide.

Molecular Properties

Compound Name5-methyl-2-(2-oxoazepan-3-yl)oxybenzenesulfonamide
PubChem CID82921367
Molecular FormulaC13H18N2O4S
Molecular Weight298.36 g/mol
Exact Mass298.10
IUPAC Name5-methyl-2-(2-oxoazepan-3-yl)oxybenzenesulfonamide
SMILESCc1ccc(OC2CCCCNC2=O)c(S(N)(=O)=O)c1
InChIInChI=1S/C13H18N2O4S/c1-9-5-6-10(12(8-9)20(14,17)18)19-11-4-2-3-7-15-13(11)16/h5-6,8,11H,2-4,7H2,1H3,(H,15,16)(H2,14,17,18)
InChIKeySCNLXHFUXQOUII-UHFFFAOYSA-N
XLogP0.69
TPSA98.49 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 ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-(2-oxoazepan-3-yl)oxybenzenesulfonamide?
The IUPAC name of 5-methyl-2-(2-oxoazepan-3-yl)oxybenzenesulfonamide (CID 82921367) is 5-methyl-2-(2-oxoazepan-3-yl)oxybenzenesulfonamide.
What is the SMILES notation for 5-methyl-2-(2-oxoazepan-3-yl)oxybenzenesulfonamide?
The canonical SMILES for 5-methyl-2-(2-oxoazepan-3-yl)oxybenzenesulfonamide is Cc1ccc(OC2CCCCNC2=O)c(S(N)(=O)=O)c1.
What is the InChIKey of 5-methyl-2-(2-oxoazepan-3-yl)oxybenzenesulfonamide?
The InChIKey is SCNLXHFUXQOUII-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4S/c1-9-5-6-10(12(8-9)20(14,17)18)19-11-4-2-3-7-15-13(11)16/h5-6,8,11H,2-4,7H2,1H3,(H,15,16)(H2,14,17,18).
What are the key properties of 5-methyl-2-(2-oxoazepan-3-yl)oxybenzenesulfonamide?
5-methyl-2-(2-oxoazepan-3-yl)oxybenzenesulfonamide has a molecular weight of 298.36 g/mol, XLogP of 0.69, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-(2-oxoazepan-3-yl)oxybenzenesulfonamide is sourced from PubChem (CID 82921367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).