N-[(2S)-2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-[(4-methylphenyl)sulfamoyl]benzamide

C27H31N3O4S — CID 25335377

IUPACN-[(2S)-2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-[(4-methylphenyl)sulfamoyl]benzamide
SMILESCOc1ccccc1[C@@H](CNC(=O)c1cccc(S(=O)(=O)Nc2ccc(C)cc2)c1)N1CCCC1
InChIInChI=1S/C27H31N3O4S/c1-20-12-14-22(15-13-20)29-35(32,33)23-9-7-8-21(18-23)27(31)28-19-25(30-16-5-6-17-30)24-10-3-4-11-26(24)34-2/h3-4,7-15,18,25,29H,5-6,16-17,19H2,1-2H3,(H,28,31)/t25-/m1/s1
InChIKeyJQOQVCKGINEELE-RUZDIDTESA-N
MW493.63 g/mol
LogP4.37
Rot. Bonds9

About N-[(2S)-2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-[(4-methylphenyl)sulfamoyl]benzamide

N-[(2S)-2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-[(4-methylphenyl)sulfamoyl]benzamide (PubChem CID 25335377) has the molecular formula C27H31N3O4S and a molecular weight of 493.63 g/mol. Its IUPAC name is N-[(2S)-2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-[(4-methylphenyl)sulfamoyl]benzamide.

Molecular Properties

Compound NameN-[(2S)-2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-[(4-methylphenyl)sulfamoyl]benzamide
PubChem CID25335377
Molecular FormulaC27H31N3O4S
Molecular Weight493.63 g/mol
Exact Mass493.20
IUPAC NameN-[(2S)-2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-[(4-methylphenyl)sulfamoyl]benzamide
SMILESCOc1ccccc1[C@@H](CNC(=O)c1cccc(S(=O)(=O)Nc2ccc(C)cc2)c1)N1CCCC1
InChIInChI=1S/C27H31N3O4S/c1-20-12-14-22(15-13-20)29-35(32,33)23-9-7-8-21(18-23)27(31)28-19-25(30-16-5-6-17-30)24-10-3-4-11-26(24)34-2/h3-4,7-15,18,25,29H,5-6,16-17,19H2,1-2H3,(H,28,31)/t25-/m1/s1
InChIKeyJQOQVCKGINEELE-RUZDIDTESA-N
XLogP4.37
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.63
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-piperidin-1-ylsulfonylbenzamide
CID 43006287
3-(methanesulfonamido)-N-[2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]benzamide
CID 55950743
4-[(4-ethoxyphenyl)sulfamoyl]-N-[(2R)-2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzamide
CID 25335595
3-[(4-fluorophenyl)sulfamoyl]-N-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzamide
CID 27771815
3-fluoro-N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzamide
CID 43006303
3-chloro-N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzamide
CID 46422201
N-[(1R)-1-(2-methoxyphenyl)ethyl]-N-methyl-3-[(4-methylphenyl)sulfamoyl]benzamide
CID 39687761
3-methoxy-N-[2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]-4-methylbenzamide
CID 60533969
2-methoxy-N-[2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]-5-methylbenzamide
CID 55887390
N-[(2R)-2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 41187538
3-fluoro-N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-methylbenzamide
CID 43044899
N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2,4,6-trimethylbenzamide
CID 112810457

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-[(4-methylphenyl)sulfamoyl]benzamide?
The IUPAC name of N-[(2S)-2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-[(4-methylphenyl)sulfamoyl]benzamide (CID 25335377) is N-[(2S)-2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-[(4-methylphenyl)sulfamoyl]benzamide.
What is the SMILES notation for N-[(2S)-2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-[(4-methylphenyl)sulfamoyl]benzamide?
The canonical SMILES for N-[(2S)-2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-[(4-methylphenyl)sulfamoyl]benzamide is COc1ccccc1[C@@H](CNC(=O)c1cccc(S(=O)(=O)Nc2ccc(C)cc2)c1)N1CCCC1.
What is the InChIKey of N-[(2S)-2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-[(4-methylphenyl)sulfamoyl]benzamide?
The InChIKey is JQOQVCKGINEELE-RUZDIDTESA-N. The full InChI is InChI=1S/C27H31N3O4S/c1-20-12-14-22(15-13-20)29-35(32,33)23-9-7-8-21(18-23)27(31)28-19-25(30-16-5-6-17-30)24-10-3-4-11-26(24)34-2/h3-4,7-15,18,25,29H,5-6,16-17,19H2,1-2H3,(H,28,31)/t25-/m1/s1.
What are the key properties of N-[(2S)-2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-[(4-methylphenyl)sulfamoyl]benzamide?
N-[(2S)-2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-[(4-methylphenyl)sulfamoyl]benzamide has a molecular weight of 493.63 g/mol, XLogP of 4.37, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-[(4-methylphenyl)sulfamoyl]benzamide is sourced from PubChem (CID 25335377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).