4-[2-[(3-methoxyphenyl)methyl]pyrrolidine-1-carbonyl]-N-(4-methylphenyl)benzenesulfonamide

C26H28N2O4S — CID 55955903

IUPAC4-[2-[(3-methoxyphenyl)methyl]pyrrolidine-1-carbonyl]-N-(4-methylphenyl)benzenesulfonamide
SMILESCOc1cccc(CC2CCCN2C(=O)c2ccc(S(=O)(=O)Nc3ccc(C)cc3)cc2)c1
InChIInChI=1S/C26H28N2O4S/c1-19-8-12-22(13-9-19)27-33(30,31)25-14-10-21(11-15-25)26(29)28-16-4-6-23(28)17-20-5-3-7-24(18-20)32-2/h3,5,7-15,18,23,27H,4,6,16-17H2,1-2H3
InChIKeyIDRXFMYAFONBAX-UHFFFAOYSA-N
MW464.59 g/mol
LogP4.65
Rot. Bonds7

About 4-[2-[(3-methoxyphenyl)methyl]pyrrolidine-1-carbonyl]-N-(4-methylphenyl)benzenesulfonamide

4-[2-[(3-methoxyphenyl)methyl]pyrrolidine-1-carbonyl]-N-(4-methylphenyl)benzenesulfonamide (PubChem CID 55955903) has the molecular formula C26H28N2O4S and a molecular weight of 464.59 g/mol. Its IUPAC name is 4-[2-[(3-methoxyphenyl)methyl]pyrrolidine-1-carbonyl]-N-(4-methylphenyl)benzenesulfonamide.

Molecular Properties

Compound Name4-[2-[(3-methoxyphenyl)methyl]pyrrolidine-1-carbonyl]-N-(4-methylphenyl)benzenesulfonamide
PubChem CID55955903
Molecular FormulaC26H28N2O4S
Molecular Weight464.59 g/mol
Exact Mass464.18
IUPAC Name4-[2-[(3-methoxyphenyl)methyl]pyrrolidine-1-carbonyl]-N-(4-methylphenyl)benzenesulfonamide
SMILESCOc1cccc(CC2CCCN2C(=O)c2ccc(S(=O)(=O)Nc3ccc(C)cc3)cc2)c1
InChIInChI=1S/C26H28N2O4S/c1-19-8-12-22(13-9-19)27-33(30,31)25-14-10-21(11-15-25)26(29)28-16-4-6-23(28)17-20-5-3-7-24(18-20)32-2/h3,5,7-15,18,23,27H,4,6,16-17H2,1-2H3
InChIKeyIDRXFMYAFONBAX-UHFFFAOYSA-N
XLogP4.65
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.59
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-acetamido-5-[2-[(3-methoxyphenyl)methyl]pyrrolidine-1-carbonyl]phenyl]acetamide
CID 55955262
N-cyclopentyl-2-methoxy-5-[2-[(3-methoxyphenyl)methyl]pyrrolidine-1-carbonyl]benzenesulfonamide
CID 55898155
N-[4-(4-benzylpiperidine-1-carbonyl)phenyl]-3-methoxybenzenesulfonamide
CID 984649
N-[4-[(2R)-2-benzylpyrrolidine-1-carbonyl]phenyl]-4-methyl-3-nitrobenzenesulfonamide
CID 25390882
N-[4-(azepane-1-carbonyl)phenyl]-3-methoxybenzenesulfonamide
CID 984646
N-[4-[2-(aminomethyl)pyrrolidine-1-carbonyl]phenyl]benzenesulfonamide
CID 119633913
N-[4-[[2-[2-[(3-methoxyphenyl)methyl]pyrrolidin-1-yl]-2-oxoethyl]-methylsulfamoyl]phenyl]acetamide
CID 55897771
N-butyl-1-[4-[(3-methoxyphenyl)sulfonylamino]benzoyl]pyrrolidine-2-carboxamide
CID 50830822
(2-chloroquinolin-6-yl)-[2-[(3-methoxyphenyl)methyl]pyrrolidin-1-yl]methanone
CID 55957054
(2R)-N-(3-acetylphenyl)-2-[(3-methoxyphenyl)methyl]pyrrolidine-1-carboxamide
CID 96998424
[(2R)-2-[(3-methoxyphenyl)methyl]pyrrolidin-1-yl]-(1-oxidopyridin-1-ium-2-yl)methanone
CID 97313584
4-[(2S)-2-benzylpyrrolidine-1-carbonyl]-N-(2-methoxy-5-nitrophenyl)benzenesulfonamide
CID 25375184

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(3-methoxyphenyl)methyl]pyrrolidine-1-carbonyl]-N-(4-methylphenyl)benzenesulfonamide?
The IUPAC name of 4-[2-[(3-methoxyphenyl)methyl]pyrrolidine-1-carbonyl]-N-(4-methylphenyl)benzenesulfonamide (CID 55955903) is 4-[2-[(3-methoxyphenyl)methyl]pyrrolidine-1-carbonyl]-N-(4-methylphenyl)benzenesulfonamide.
What is the SMILES notation for 4-[2-[(3-methoxyphenyl)methyl]pyrrolidine-1-carbonyl]-N-(4-methylphenyl)benzenesulfonamide?
The canonical SMILES for 4-[2-[(3-methoxyphenyl)methyl]pyrrolidine-1-carbonyl]-N-(4-methylphenyl)benzenesulfonamide is COc1cccc(CC2CCCN2C(=O)c2ccc(S(=O)(=O)Nc3ccc(C)cc3)cc2)c1.
What is the InChIKey of 4-[2-[(3-methoxyphenyl)methyl]pyrrolidine-1-carbonyl]-N-(4-methylphenyl)benzenesulfonamide?
The InChIKey is IDRXFMYAFONBAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O4S/c1-19-8-12-22(13-9-19)27-33(30,31)25-14-10-21(11-15-25)26(29)28-16-4-6-23(28)17-20-5-3-7-24(18-20)32-2/h3,5,7-15,18,23,27H,4,6,16-17H2,1-2H3.
What are the key properties of 4-[2-[(3-methoxyphenyl)methyl]pyrrolidine-1-carbonyl]-N-(4-methylphenyl)benzenesulfonamide?
4-[2-[(3-methoxyphenyl)methyl]pyrrolidine-1-carbonyl]-N-(4-methylphenyl)benzenesulfonamide has a molecular weight of 464.59 g/mol, XLogP of 4.65, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(3-methoxyphenyl)methyl]pyrrolidine-1-carbonyl]-N-(4-methylphenyl)benzenesulfonamide is sourced from PubChem (CID 55955903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).