3-(azepan-1-ylsulfonyl)-N-methyl-N-(2-phenoxyethyl)benzamide

C22H28N2O4S — CID 31213484

IUPAC3-(azepan-1-ylsulfonyl)-N-methyl-N-(2-phenoxyethyl)benzamide
SMILESCN(CCOc1ccccc1)C(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1
InChIInChI=1S/C22H28N2O4S/c1-23(16-17-28-20-11-5-4-6-12-20)22(25)19-10-9-13-21(18-19)29(26,27)24-14-7-2-3-8-15-24/h4-6,9-13,18H,2-3,7-8,14-17H2,1H3
InChIKeyQJUFSLSPXZWHKV-UHFFFAOYSA-N
MW416.54 g/mol
LogP3.40
Rot. Bonds7

About 3-(azepan-1-ylsulfonyl)-N-methyl-N-(2-phenoxyethyl)benzamide

3-(azepan-1-ylsulfonyl)-N-methyl-N-(2-phenoxyethyl)benzamide (PubChem CID 31213484) has the molecular formula C22H28N2O4S and a molecular weight of 416.54 g/mol. Its IUPAC name is 3-(azepan-1-ylsulfonyl)-N-methyl-N-(2-phenoxyethyl)benzamide.

Molecular Properties

Compound Name3-(azepan-1-ylsulfonyl)-N-methyl-N-(2-phenoxyethyl)benzamide
PubChem CID31213484
Molecular FormulaC22H28N2O4S
Molecular Weight416.54 g/mol
Exact Mass416.18
IUPAC Name3-(azepan-1-ylsulfonyl)-N-methyl-N-(2-phenoxyethyl)benzamide
SMILESCN(CCOc1ccccc1)C(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1
InChIInChI=1S/C22H28N2O4S/c1-23(16-17-28-20-11-5-4-6-12-20)22(25)19-10-9-13-21(18-19)29(26,27)24-14-7-2-3-8-15-24/h4-6,9-13,18H,2-3,7-8,14-17H2,1H3
InChIKeyQJUFSLSPXZWHKV-UHFFFAOYSA-N
XLogP3.40
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.54
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(azepan-1-ylsulfonyl)-N-methyl-N-(2-phenoxyethyl)benzamide
CID 8960788
N-methyl-3-methylsulfonyl-N-(2-phenoxyethyl)benzamide
CID 27822055
N-methyl-N-(3-phenoxypropyl)-4-pyrrolidin-1-ylsulfonylbenzamide
CID 38580276
N-[2-(3-chlorophenoxy)ethyl]-N-methyl-4-pyrrolidin-1-ylsulfonylbenzamide
CID 9246729
N-[2-(dimethylamino)-2-oxoethyl]-N-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 9226975
N,4-dimethyl-N-[2-(3-methylphenoxy)ethyl]-3-piperidin-1-ylsulfonylbenzamide
CID 27447023
3-(azepan-1-ylsulfonyl)-N-(cyclohexylmethyl)-N-methylbenzamide
CID 36553254
N-[(4-methoxyphenyl)methyl]-N-methyl-3-pyrrolidin-1-ylsulfonylbenzamide
CID 26250316
N-[2-(2-chlorophenoxy)ethyl]-N-methyl-4-piperidin-1-ylsulfonylbenzamide
CID 24551180
N-[2-(4-methoxyphenoxy)ethyl]-N,2-dimethyl-5-piperidin-1-ylsulfonylbenzamide
CID 31285060
4-fluoro-N-[2-(4-fluorophenoxy)ethyl]-N-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 26994062
phenyl 3-pyrrolidin-1-ylsulfonylbenzoate
CID 3927953

Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-ylsulfonyl)-N-methyl-N-(2-phenoxyethyl)benzamide?
The IUPAC name of 3-(azepan-1-ylsulfonyl)-N-methyl-N-(2-phenoxyethyl)benzamide (CID 31213484) is 3-(azepan-1-ylsulfonyl)-N-methyl-N-(2-phenoxyethyl)benzamide.
What is the SMILES notation for 3-(azepan-1-ylsulfonyl)-N-methyl-N-(2-phenoxyethyl)benzamide?
The canonical SMILES for 3-(azepan-1-ylsulfonyl)-N-methyl-N-(2-phenoxyethyl)benzamide is CN(CCOc1ccccc1)C(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1.
What is the InChIKey of 3-(azepan-1-ylsulfonyl)-N-methyl-N-(2-phenoxyethyl)benzamide?
The InChIKey is QJUFSLSPXZWHKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O4S/c1-23(16-17-28-20-11-5-4-6-12-20)22(25)19-10-9-13-21(18-19)29(26,27)24-14-7-2-3-8-15-24/h4-6,9-13,18H,2-3,7-8,14-17H2,1H3.
What are the key properties of 3-(azepan-1-ylsulfonyl)-N-methyl-N-(2-phenoxyethyl)benzamide?
3-(azepan-1-ylsulfonyl)-N-methyl-N-(2-phenoxyethyl)benzamide has a molecular weight of 416.54 g/mol, XLogP of 3.40, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-1-ylsulfonyl)-N-methyl-N-(2-phenoxyethyl)benzamide is sourced from PubChem (CID 31213484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).