2-methyl-4-(2-oxoazepan-3-yl)oxybenzenesulfonamide

C13H18N2O4S — CID 82914661

IUPAC2-methyl-4-(2-oxoazepan-3-yl)oxybenzenesulfonamide
SMILESCc1cc(OC2CCCCNC2=O)ccc1S(N)(=O)=O
InChIInChI=1S/C13H18N2O4S/c1-9-8-10(5-6-12(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)
InChIKeyNDIYHNHUCNUDHV-UHFFFAOYSA-N
MW298.36 g/mol
LogP0.69
Rot. Bonds3

About 2-methyl-4-(2-oxoazepan-3-yl)oxybenzenesulfonamide

2-methyl-4-(2-oxoazepan-3-yl)oxybenzenesulfonamide (PubChem CID 82914661) has the molecular formula C13H18N2O4S and a molecular weight of 298.36 g/mol. Its IUPAC name is 2-methyl-4-(2-oxoazepan-3-yl)oxybenzenesulfonamide.

Molecular Properties

Compound Name2-methyl-4-(2-oxoazepan-3-yl)oxybenzenesulfonamide
PubChem CID82914661
Molecular FormulaC13H18N2O4S
Molecular Weight298.36 g/mol
Exact Mass298.10
IUPAC Name2-methyl-4-(2-oxoazepan-3-yl)oxybenzenesulfonamide
SMILESCc1cc(OC2CCCCNC2=O)ccc1S(N)(=O)=O
InChIInChI=1S/C13H18N2O4S/c1-9-8-10(5-6-12(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)
InChIKeyNDIYHNHUCNUDHV-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 2-methyl-4-(2-oxoazepan-3-yl)oxybenzenesulfonamide?
The IUPAC name of 2-methyl-4-(2-oxoazepan-3-yl)oxybenzenesulfonamide (CID 82914661) is 2-methyl-4-(2-oxoazepan-3-yl)oxybenzenesulfonamide.
What is the SMILES notation for 2-methyl-4-(2-oxoazepan-3-yl)oxybenzenesulfonamide?
The canonical SMILES for 2-methyl-4-(2-oxoazepan-3-yl)oxybenzenesulfonamide is Cc1cc(OC2CCCCNC2=O)ccc1S(N)(=O)=O.
What is the InChIKey of 2-methyl-4-(2-oxoazepan-3-yl)oxybenzenesulfonamide?
The InChIKey is NDIYHNHUCNUDHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4S/c1-9-8-10(5-6-12(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 2-methyl-4-(2-oxoazepan-3-yl)oxybenzenesulfonamide?
2-methyl-4-(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 2-methyl-4-(2-oxoazepan-3-yl)oxybenzenesulfonamide is sourced from PubChem (CID 82914661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).