3-(azepane-1-carbonyl)-N-methyl-N-(oxolan-3-ylmethyl)benzenesulfonamide

C19H28N2O4S — CID 72858134

IUPAC3-(azepane-1-carbonyl)-N-methyl-N-(oxolan-3-ylmethyl)benzenesulfonamide
SMILESCN(CC1CCOC1)S(=O)(=O)c1cccc(C(=O)N2CCCCCC2)c1
InChIInChI=1S/C19H28N2O4S/c1-20(14-16-9-12-25-15-16)26(23,24)18-8-6-7-17(13-18)19(22)21-10-4-2-3-5-11-21/h6-8,13,16H,2-5,9-12,14-15H2,1H3
InChIKeyRXSXOKOEFJBSEM-UHFFFAOYSA-N
MW380.51 g/mol
LogP2.36
Rot. Bonds5

About 3-(azepane-1-carbonyl)-N-methyl-N-(oxolan-3-ylmethyl)benzenesulfonamide

3-(azepane-1-carbonyl)-N-methyl-N-(oxolan-3-ylmethyl)benzenesulfonamide (PubChem CID 72858134) has the molecular formula C19H28N2O4S and a molecular weight of 380.51 g/mol. Its IUPAC name is 3-(azepane-1-carbonyl)-N-methyl-N-(oxolan-3-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-(azepane-1-carbonyl)-N-methyl-N-(oxolan-3-ylmethyl)benzenesulfonamide
PubChem CID72858134
Molecular FormulaC19H28N2O4S
Molecular Weight380.51 g/mol
Exact Mass380.18
IUPAC Name3-(azepane-1-carbonyl)-N-methyl-N-(oxolan-3-ylmethyl)benzenesulfonamide
SMILESCN(CC1CCOC1)S(=O)(=O)c1cccc(C(=O)N2CCCCCC2)c1
InChIInChI=1S/C19H28N2O4S/c1-20(14-16-9-12-25-15-16)26(23,24)18-8-6-7-17(13-18)19(22)21-10-4-2-3-5-11-21/h6-8,13,16H,2-5,9-12,14-15H2,1H3
InChIKeyRXSXOKOEFJBSEM-UHFFFAOYSA-N
XLogP2.36
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.51
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(azetidine-1-carbonyl)-N-[[(3R)-oxolan-3-yl]methyl]benzenesulfonamide
CID 99936530
N-benzyl-N-methyl-3-(piperidine-1-carbonyl)benzenesulfonamide
CID 109063284
3-acetyl-N-ethyl-N-(oxolan-3-ylmethyl)benzenesulfonamide
CID 61253542
3-(azepane-1-carbonyl)-N-methyl-N-propan-2-ylbenzenesulfonamide
CID 35810133
3-[methyl(oxan-4-ylmethyl)sulfamoyl]benzenecarbothioamide
CID 63706866
N-methyl-N-(oxolan-3-ylmethyl)-3-(trifluoromethyl)benzenesulfonamide
CID 91905749
N-butyl-N-methyl-3-(morpholine-4-carbonyl)benzenesulfonamide
CID 110677161
3-(1-aminoethyl)-N-methyl-N-(oxan-3-ylmethyl)benzenesulfonamide
CID 63706048
3-cyano-N-methyl-N-(oxan-3-ylmethyl)benzenesulfonamide
CID 63708026
3-(azetidine-1-carbonyl)-N-methyl-N-(thian-4-yl)benzenesulfonamide
CID 77083695
3-acetyl-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]benzenesulfonamide
CID 63274742
N-butyl-N-methyl-3-(4-methylpiperidine-1-carbonyl)benzenesulfonamide
CID 109063489

Frequently Asked Questions

What is the IUPAC name of 3-(azepane-1-carbonyl)-N-methyl-N-(oxolan-3-ylmethyl)benzenesulfonamide?
The IUPAC name of 3-(azepane-1-carbonyl)-N-methyl-N-(oxolan-3-ylmethyl)benzenesulfonamide (CID 72858134) is 3-(azepane-1-carbonyl)-N-methyl-N-(oxolan-3-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 3-(azepane-1-carbonyl)-N-methyl-N-(oxolan-3-ylmethyl)benzenesulfonamide?
The canonical SMILES for 3-(azepane-1-carbonyl)-N-methyl-N-(oxolan-3-ylmethyl)benzenesulfonamide is CN(CC1CCOC1)S(=O)(=O)c1cccc(C(=O)N2CCCCCC2)c1.
What is the InChIKey of 3-(azepane-1-carbonyl)-N-methyl-N-(oxolan-3-ylmethyl)benzenesulfonamide?
The InChIKey is RXSXOKOEFJBSEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O4S/c1-20(14-16-9-12-25-15-16)26(23,24)18-8-6-7-17(13-18)19(22)21-10-4-2-3-5-11-21/h6-8,13,16H,2-5,9-12,14-15H2,1H3.
What are the key properties of 3-(azepane-1-carbonyl)-N-methyl-N-(oxolan-3-ylmethyl)benzenesulfonamide?
3-(azepane-1-carbonyl)-N-methyl-N-(oxolan-3-ylmethyl)benzenesulfonamide has a molecular weight of 380.51 g/mol, XLogP of 2.36, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepane-1-carbonyl)-N-methyl-N-(oxolan-3-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 72858134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).