N-[(4-ethylsulfonylphenyl)methyl]-3,4-diphenylpyrrolidine-1-carboxamide

C26H28N2O3S — CID 135136426

IUPACN-[(4-ethylsulfonylphenyl)methyl]-3,4-diphenylpyrrolidine-1-carboxamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)N2CC(c3ccccc3)C(c3ccccc3)C2)cc1
InChIInChI=1S/C26H28N2O3S/c1-2-32(30,31)23-15-13-20(14-16-23)17-27-26(29)28-18-24(21-9-5-3-6-10-21)25(19-28)22-11-7-4-8-12-22/h3-16,24-25H,2,17-19H2,1H3,(H,27,29)
InChIKeyXACDGDCXLPSAGK-UHFFFAOYSA-N
MW448.59 g/mol
LogP4.57
Rot. Bonds6

About N-[(4-ethylsulfonylphenyl)methyl]-3,4-diphenylpyrrolidine-1-carboxamide

N-[(4-ethylsulfonylphenyl)methyl]-3,4-diphenylpyrrolidine-1-carboxamide (PubChem CID 135136426) has the molecular formula C26H28N2O3S and a molecular weight of 448.59 g/mol. Its IUPAC name is N-[(4-ethylsulfonylphenyl)methyl]-3,4-diphenylpyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-[(4-ethylsulfonylphenyl)methyl]-3,4-diphenylpyrrolidine-1-carboxamide
PubChem CID135136426
Molecular FormulaC26H28N2O3S
Molecular Weight448.59 g/mol
Exact Mass448.18
IUPAC NameN-[(4-ethylsulfonylphenyl)methyl]-3,4-diphenylpyrrolidine-1-carboxamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)N2CC(c3ccccc3)C(c3ccccc3)C2)cc1
InChIInChI=1S/C26H28N2O3S/c1-2-32(30,31)23-15-13-20(14-16-23)17-27-26(29)28-18-24(21-9-5-3-6-10-21)25(19-28)22-11-7-4-8-12-22/h3-16,24-25H,2,17-19H2,1H3,(H,27,29)
InChIKeyXACDGDCXLPSAGK-UHFFFAOYSA-N
XLogP4.57
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.59
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(5-cyclopropyl-2-propan-2-yltriazol-4-yl)-N-[(4-ethylsulfonylphenyl)methyl]-4-phenylpyrrolidine-1-carboxamide
CID 135136409
3-(3-tert-butyl-1-propan-2-ylpyrazol-5-yl)-N-[(4-ethylsulfonylphenyl)methyl]-4-phenylpyrrolidine-1-carboxamide
CID 146430665
N-[(4-ethylsulfanylphenyl)methyl]-3,4-diphenylpyrrolidine-1-carboxamide
CID 135136433
4-[[[(3S,4S)-3-methoxycarbonyl-4-phenylpyrrolidine-1-carbonyl]amino]methyl]benzoic acid
CID 122019923
3-(3-tert-butyl-1-cyclopropylpyrazol-4-yl)-N-[[4-(methylsulfamoyl)phenyl]methyl]-4-phenylpyrrolidine-1-carboxamide
CID 135136451
(3R,4R)-N-[(4-ethylsulfonylphenyl)methyl]-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-3-phenylpyrrolidine-1-carboxamide
CID 153313938
3-[3-cyclopropyl-1-(cyclopropylmethyl)pyrazol-5-yl]-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-4-phenylpyrrolidine-1-carboxamide
CID 135136661
3-(4-ethylsulfonylphenyl)-1-[3-phenyl-4-(2-phenylpyrazol-3-yl)pyrrolidin-1-yl]propan-1-one
CID 157411200
N-[(4-ethylsulfonylphenyl)methyl]carbamoyl chloride
CID 115194677
benzyl N-[(4-ethylsulfonylphenyl)methyl]carbamate
CID 110784595
4-methyl-N-[(4-methylsulfonylphenyl)methyl]-2-phenylpiperazine-1-carboxamide
CID 136577422
N-[(4-ethylsulfonylphenyl)methyl]-2-oxopropanamide
CID 115175667

Frequently Asked Questions

What is the IUPAC name of N-[(4-ethylsulfonylphenyl)methyl]-3,4-diphenylpyrrolidine-1-carboxamide?
The IUPAC name of N-[(4-ethylsulfonylphenyl)methyl]-3,4-diphenylpyrrolidine-1-carboxamide (CID 135136426) is N-[(4-ethylsulfonylphenyl)methyl]-3,4-diphenylpyrrolidine-1-carboxamide.
What is the SMILES notation for N-[(4-ethylsulfonylphenyl)methyl]-3,4-diphenylpyrrolidine-1-carboxamide?
The canonical SMILES for N-[(4-ethylsulfonylphenyl)methyl]-3,4-diphenylpyrrolidine-1-carboxamide is CCS(=O)(=O)c1ccc(CNC(=O)N2CC(c3ccccc3)C(c3ccccc3)C2)cc1.
What is the InChIKey of N-[(4-ethylsulfonylphenyl)methyl]-3,4-diphenylpyrrolidine-1-carboxamide?
The InChIKey is XACDGDCXLPSAGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O3S/c1-2-32(30,31)23-15-13-20(14-16-23)17-27-26(29)28-18-24(21-9-5-3-6-10-21)25(19-28)22-11-7-4-8-12-22/h3-16,24-25H,2,17-19H2,1H3,(H,27,29).
What are the key properties of N-[(4-ethylsulfonylphenyl)methyl]-3,4-diphenylpyrrolidine-1-carboxamide?
N-[(4-ethylsulfonylphenyl)methyl]-3,4-diphenylpyrrolidine-1-carboxamide has a molecular weight of 448.59 g/mol, XLogP of 4.57, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethylsulfonylphenyl)methyl]-3,4-diphenylpyrrolidine-1-carboxamide is sourced from PubChem (CID 135136426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).