3-(azepan-1-ylsulfonyl)-N-[1-(4-methoxyphenyl)ethyl]benzamide

C22H28N2O4S — CID 53285817

IUPAC3-(azepan-1-ylsulfonyl)-N-[1-(4-methoxyphenyl)ethyl]benzamide
SMILESCOc1ccc(C(C)NC(=O)c2cccc(S(=O)(=O)N3CCCCCC3)c2)cc1
InChIInChI=1S/C22H28N2O4S/c1-17(18-10-12-20(28-2)13-11-18)23-22(25)19-8-7-9-21(16-19)29(26,27)24-14-5-3-4-6-15-24/h7-13,16-17H,3-6,14-15H2,1-2H3,(H,23,25)
InChIKeyWAZGQANDTOSQMB-UHFFFAOYSA-N
MW416.54 g/mol
LogP3.75
Rot. Bonds6

About 3-(azepan-1-ylsulfonyl)-N-[1-(4-methoxyphenyl)ethyl]benzamide

3-(azepan-1-ylsulfonyl)-N-[1-(4-methoxyphenyl)ethyl]benzamide (PubChem CID 53285817) has the molecular formula C22H28N2O4S and a molecular weight of 416.54 g/mol. Its IUPAC name is 3-(azepan-1-ylsulfonyl)-N-[1-(4-methoxyphenyl)ethyl]benzamide.

Molecular Properties

Compound Name3-(azepan-1-ylsulfonyl)-N-[1-(4-methoxyphenyl)ethyl]benzamide
PubChem CID53285817
Molecular FormulaC22H28N2O4S
Molecular Weight416.54 g/mol
Exact Mass416.18
IUPAC Name3-(azepan-1-ylsulfonyl)-N-[1-(4-methoxyphenyl)ethyl]benzamide
SMILESCOc1ccc(C(C)NC(=O)c2cccc(S(=O)(=O)N3CCCCCC3)c2)cc1
InChIInChI=1S/C22H28N2O4S/c1-17(18-10-12-20(28-2)13-11-18)23-22(25)19-8-7-9-21(16-19)29(26,27)24-14-5-3-4-6-15-24/h7-13,16-17H,3-6,14-15H2,1-2H3,(H,23,25)
InChIKeyWAZGQANDTOSQMB-UHFFFAOYSA-N
XLogP3.75
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.54
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(4-methoxyphenyl)ethyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 53285830
3-(azepan-1-ylsulfonyl)-N-[1-(4-methoxyphenoxy)propan-2-yl]benzamide
CID 132673817
N-[1-(2,4-dimethoxyphenyl)ethyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 55579424
N-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 7936606
N-[1-(4-methoxyphenyl)ethyl]-2-methyl-5-piperidin-1-ylsulfonylbenzamide
CID 53281847
5-(azepan-1-ylsulfonyl)-2-methoxy-N-[(1S)-1-(4-methoxyphenyl)ethyl]benzamide
CID 92671765
5-(azepan-1-ylsulfonyl)-2-methoxy-N-[(1R)-1-(4-methoxyphenyl)ethyl]benzamide
CID 92671764
3-(azepan-1-ylsulfonyl)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]benzamide
CID 133190863
N-[(1S)-1-(2-methoxyphenyl)ethyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 7719095
3-(azepan-1-ylsulfonyl)-N-[(2S)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]benzamide
CID 25350857
3-(azepan-1-ylsulfonyl)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]benzamide
CID 92547331
3-(azepan-1-ylsulfonyl)-N-(1-pyridin-3-ylethyl)benzamide
CID 51193124

Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-ylsulfonyl)-N-[1-(4-methoxyphenyl)ethyl]benzamide?
The IUPAC name of 3-(azepan-1-ylsulfonyl)-N-[1-(4-methoxyphenyl)ethyl]benzamide (CID 53285817) is 3-(azepan-1-ylsulfonyl)-N-[1-(4-methoxyphenyl)ethyl]benzamide.
What is the SMILES notation for 3-(azepan-1-ylsulfonyl)-N-[1-(4-methoxyphenyl)ethyl]benzamide?
The canonical SMILES for 3-(azepan-1-ylsulfonyl)-N-[1-(4-methoxyphenyl)ethyl]benzamide is COc1ccc(C(C)NC(=O)c2cccc(S(=O)(=O)N3CCCCCC3)c2)cc1.
What is the InChIKey of 3-(azepan-1-ylsulfonyl)-N-[1-(4-methoxyphenyl)ethyl]benzamide?
The InChIKey is WAZGQANDTOSQMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O4S/c1-17(18-10-12-20(28-2)13-11-18)23-22(25)19-8-7-9-21(16-19)29(26,27)24-14-5-3-4-6-15-24/h7-13,16-17H,3-6,14-15H2,1-2H3,(H,23,25).
What are the key properties of 3-(azepan-1-ylsulfonyl)-N-[1-(4-methoxyphenyl)ethyl]benzamide?
3-(azepan-1-ylsulfonyl)-N-[1-(4-methoxyphenyl)ethyl]benzamide has a molecular weight of 416.54 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-1-ylsulfonyl)-N-[1-(4-methoxyphenyl)ethyl]benzamide is sourced from PubChem (CID 53285817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).