3-(azepan-1-ylsulfonyl)-N-[(2S)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]benzamide

C27H37N3O4S — CID 25350857

IUPAC3-(azepan-1-ylsulfonyl)-N-[(2S)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]benzamide
SMILESCOc1ccc([C@@H](CNC(=O)c2cccc(S(=O)(=O)N3CCCCCC3)c2)N2CCCCC2)cc1
InChIInChI=1S/C27H37N3O4S/c1-34-24-14-12-22(13-15-24)26(29-16-5-4-6-17-29)21-28-27(31)23-10-9-11-25(20-23)35(32,33)30-18-7-2-3-8-19-30/h9-15,20,26H,2-8,16-19,21H2,1H3,(H,28,31)/t26-/m1/s1
InChIKeyRKNPRRAVMSDWLC-AREMUKBSSA-N
MW499.68 g/mol
LogP4.22
Rot. Bonds8

About 3-(azepan-1-ylsulfonyl)-N-[(2S)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]benzamide

3-(azepan-1-ylsulfonyl)-N-[(2S)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]benzamide (PubChem CID 25350857) has the molecular formula C27H37N3O4S and a molecular weight of 499.68 g/mol. Its IUPAC name is 3-(azepan-1-ylsulfonyl)-N-[(2S)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]benzamide.

Molecular Properties

Compound Name3-(azepan-1-ylsulfonyl)-N-[(2S)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]benzamide
PubChem CID25350857
Molecular FormulaC27H37N3O4S
Molecular Weight499.68 g/mol
Exact Mass499.25
IUPAC Name3-(azepan-1-ylsulfonyl)-N-[(2S)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]benzamide
SMILESCOc1ccc([C@@H](CNC(=O)c2cccc(S(=O)(=O)N3CCCCCC3)c2)N2CCCCC2)cc1
InChIInChI=1S/C27H37N3O4S/c1-34-24-14-12-22(13-15-24)26(29-16-5-4-6-17-29)21-28-27(31)23-10-9-11-25(20-23)35(32,33)30-18-7-2-3-8-19-30/h9-15,20,26H,2-8,16-19,21H2,1H3,(H,28,31)/t26-/m1/s1
InChIKeyRKNPRRAVMSDWLC-AREMUKBSSA-N
XLogP4.22
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.68
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-piperidin-1-ylsulfonylbenzamide
CID 43006287
N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methyl-5-piperidin-1-ylsulfonylbenzamide
CID 43006589
N-[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-5-piperidin-1-ylsulfonylbenzamide
CID 41155776
N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-3-(prop-2-enylsulfamoyl)benzamide
CID 43006606
3-fluoro-N-[(2R)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]benzamide
CID 2521454
4-chloro-N-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 25435903
3-[(4-fluorophenyl)sulfamoyl]-N-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzamide
CID 27771815
3-(azepan-1-ylsulfonyl)-N-[1-(4-methoxyphenyl)ethyl]benzamide
CID 53285817
3-(dimethylsulfamoyl)-N-[2-[[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-2-oxoethyl]benzamide
CID 24544194
3-(dimethylamino)-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzamide
CID 2997566
N-[1-(4-methoxyphenyl)ethyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 53285830
N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-3,5-bis(trifluoromethyl)benzamide
CID 4841220

Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-ylsulfonyl)-N-[(2S)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]benzamide?
The IUPAC name of 3-(azepan-1-ylsulfonyl)-N-[(2S)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]benzamide (CID 25350857) is 3-(azepan-1-ylsulfonyl)-N-[(2S)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]benzamide.
What is the SMILES notation for 3-(azepan-1-ylsulfonyl)-N-[(2S)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]benzamide?
The canonical SMILES for 3-(azepan-1-ylsulfonyl)-N-[(2S)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]benzamide is COc1ccc([C@@H](CNC(=O)c2cccc(S(=O)(=O)N3CCCCCC3)c2)N2CCCCC2)cc1.
What is the InChIKey of 3-(azepan-1-ylsulfonyl)-N-[(2S)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]benzamide?
The InChIKey is RKNPRRAVMSDWLC-AREMUKBSSA-N. The full InChI is InChI=1S/C27H37N3O4S/c1-34-24-14-12-22(13-15-24)26(29-16-5-4-6-17-29)21-28-27(31)23-10-9-11-25(20-23)35(32,33)30-18-7-2-3-8-19-30/h9-15,20,26H,2-8,16-19,21H2,1H3,(H,28,31)/t26-/m1/s1.
What are the key properties of 3-(azepan-1-ylsulfonyl)-N-[(2S)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]benzamide?
3-(azepan-1-ylsulfonyl)-N-[(2S)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]benzamide has a molecular weight of 499.68 g/mol, XLogP of 4.22, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-1-ylsulfonyl)-N-[(2S)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]benzamide is sourced from PubChem (CID 25350857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).