N-[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-5-piperidin-1-ylsulfonylbenzamide

C26H35N3O4S — CID 41155776

IUPACN-[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-5-piperidin-1-ylsulfonylbenzamide
SMILESCOc1ccc([C@@H](CNC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2C)N2CCCC2)cc1
InChIInChI=1S/C26H35N3O4S/c1-20-8-13-23(34(31,32)29-16-4-3-5-17-29)18-24(20)26(30)27-19-25(28-14-6-7-15-28)21-9-11-22(33-2)12-10-21/h8-13,18,25H,3-7,14-17,19H2,1-2H3,(H,27,30)/t25-/m1/s1
InChIKeyDJBJFGLGULOEOI-RUZDIDTESA-N
MW485.65 g/mol
LogP3.75
Rot. Bonds8

About N-[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-5-piperidin-1-ylsulfonylbenzamide

N-[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-5-piperidin-1-ylsulfonylbenzamide (PubChem CID 41155776) has the molecular formula C26H35N3O4S and a molecular weight of 485.65 g/mol. Its IUPAC name is N-[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-5-piperidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-5-piperidin-1-ylsulfonylbenzamide
PubChem CID41155776
Molecular FormulaC26H35N3O4S
Molecular Weight485.65 g/mol
Exact Mass485.23
IUPAC NameN-[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-5-piperidin-1-ylsulfonylbenzamide
SMILESCOc1ccc([C@@H](CNC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2C)N2CCCC2)cc1
InChIInChI=1S/C26H35N3O4S/c1-20-8-13-23(34(31,32)29-16-4-3-5-17-29)18-24(20)26(30)27-19-25(28-14-6-7-15-28)21-9-11-22(33-2)12-10-21/h8-13,18,25H,3-7,14-17,19H2,1-2H3,(H,27,30)/t25-/m1/s1
InChIKeyDJBJFGLGULOEOI-RUZDIDTESA-N
XLogP3.75
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.65
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methyl-5-piperidin-1-ylsulfonylbenzamide
CID 43006589
N-[(2S)-2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methyl-5-pyrrolidin-1-ylsulfonylbenzamide
CID 31404566
N-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-5-sulfamoylbenzamide
CID 27772015
5-amino-N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methylbenzamide;dihydrochloride
CID 120639768
3-(azepan-1-ylsulfonyl)-N-[(2S)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]benzamide
CID 25350857
N-[1-(4-methoxyphenyl)ethyl]-2-methyl-5-piperidin-1-ylsulfonylbenzamide
CID 53281847
N-[(2R)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2,4-dimethylbenzamide
CID 25486072
5-(azepan-1-ylsulfonyl)-N-(4-methoxyphenyl)-2-methylbenzamide
CID 53281671
N-[(2,5-dimethoxyphenyl)methyl]-2-methyl-5-piperidin-1-ylsulfonylbenzamide
CID 33112136
N-[(2R)-2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-5-morpholin-4-ylsulfonylbenzamide
CID 41218768
N-[(2S)-2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-5-morpholin-4-ylsulfonylbenzamide
CID 41218773
N-[(2S)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2,3-dimethylbenzamide
CID 35047300

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-5-piperidin-1-ylsulfonylbenzamide?
The IUPAC name of N-[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-5-piperidin-1-ylsulfonylbenzamide (CID 41155776) is N-[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-5-piperidin-1-ylsulfonylbenzamide.
What is the SMILES notation for N-[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-5-piperidin-1-ylsulfonylbenzamide?
The canonical SMILES for N-[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-5-piperidin-1-ylsulfonylbenzamide is COc1ccc([C@@H](CNC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2C)N2CCCC2)cc1.
What is the InChIKey of N-[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-5-piperidin-1-ylsulfonylbenzamide?
The InChIKey is DJBJFGLGULOEOI-RUZDIDTESA-N. The full InChI is InChI=1S/C26H35N3O4S/c1-20-8-13-23(34(31,32)29-16-4-3-5-17-29)18-24(20)26(30)27-19-25(28-14-6-7-15-28)21-9-11-22(33-2)12-10-21/h8-13,18,25H,3-7,14-17,19H2,1-2H3,(H,27,30)/t25-/m1/s1.
What are the key properties of N-[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-5-piperidin-1-ylsulfonylbenzamide?
N-[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-5-piperidin-1-ylsulfonylbenzamide has a molecular weight of 485.65 g/mol, XLogP of 3.75, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-5-piperidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 41155776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).