1-[3-(methylsulfonylmethyl)phenyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)urea

C21H27N3O3S — CID 60603381

IUPAC1-[3-(methylsulfonylmethyl)phenyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)urea
SMILESCS(=O)(=O)Cc1cccc(NC(=O)NCC(c2ccccc2)N2CCCC2)c1
InChIInChI=1S/C21H27N3O3S/c1-28(26,27)16-17-8-7-11-19(14-17)23-21(25)22-15-20(24-12-5-6-13-24)18-9-3-2-4-10-18/h2-4,7-11,14,20H,5-6,12-13,15-16H2,1H3,(H2,22,23,25)
InChIKeyGHPJKMKWSIMCOK-UHFFFAOYSA-N
MW401.53 g/mol
LogP3.19
Rot. Bonds7

About 1-[3-(methylsulfonylmethyl)phenyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)urea

1-[3-(methylsulfonylmethyl)phenyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)urea (PubChem CID 60603381) has the molecular formula C21H27N3O3S and a molecular weight of 401.53 g/mol. Its IUPAC name is 1-[3-(methylsulfonylmethyl)phenyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)urea.

Molecular Properties

Compound Name1-[3-(methylsulfonylmethyl)phenyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)urea
PubChem CID60603381
Molecular FormulaC21H27N3O3S
Molecular Weight401.53 g/mol
Exact Mass401.18
IUPAC Name1-[3-(methylsulfonylmethyl)phenyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)urea
SMILESCS(=O)(=O)Cc1cccc(NC(=O)NCC(c2ccccc2)N2CCCC2)c1
InChIInChI=1S/C21H27N3O3S/c1-28(26,27)16-17-8-7-11-19(14-17)23-21(25)22-15-20(24-12-5-6-13-24)18-9-3-2-4-10-18/h2-4,7-11,14,20H,5-6,12-13,15-16H2,1H3,(H2,22,23,25)
InChIKeyGHPJKMKWSIMCOK-UHFFFAOYSA-N
XLogP3.19
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.53
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[3-(methylsulfonylmethyl)phenyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2-phenyl-2-pyrrolidin-1-ylethyl)-3-pyridin-3-ylurea
CID 18101910
1-[2-(azepan-1-yl)-2-phenylethyl]-3-pyridin-3-ylurea
CID 118775624
1-(3-chlorophenyl)-3-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]urea
CID 7496603
4-(phenylcarbamoylamino)-N-(2-phenyl-2-pyrrolidin-1-ylethyl)benzamide
CID 55436420
1-[[3-(dimethylamino)phenyl]methyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)urea
CID 60607590
N-[3-(benzenesulfonylmethyl)phenyl]-2-phenyl-2-pyrrolidin-1-ylacetamide
CID 86934038
1-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-3-[3-(methoxymethyl)phenyl]urea
CID 86988689
3-amino-2-methyl-N-[3-(methylsulfonylmethyl)phenyl]-3-phenylpropanamide
CID 86813957
1-(2-phenyl-2-pyrrolidin-1-ylethyl)-3-[3-(2-pyrazol-1-ylethoxy)phenyl]urea
CID 55835952
1-[(2S)-2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]-3-phenylurea
CID 7384639
1-[(4-methylphenyl)methyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)urea
CID 46555638
1-(4-methylphenyl)sulfonyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)urea
CID 112503252

Frequently Asked Questions

What is the IUPAC name of 1-[3-(methylsulfonylmethyl)phenyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)urea?
The IUPAC name of 1-[3-(methylsulfonylmethyl)phenyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)urea (CID 60603381) is 1-[3-(methylsulfonylmethyl)phenyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)urea.
What is the SMILES notation for 1-[3-(methylsulfonylmethyl)phenyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)urea?
The canonical SMILES for 1-[3-(methylsulfonylmethyl)phenyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)urea is CS(=O)(=O)Cc1cccc(NC(=O)NCC(c2ccccc2)N2CCCC2)c1.
What is the InChIKey of 1-[3-(methylsulfonylmethyl)phenyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)urea?
The InChIKey is GHPJKMKWSIMCOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3S/c1-28(26,27)16-17-8-7-11-19(14-17)23-21(25)22-15-20(24-12-5-6-13-24)18-9-3-2-4-10-18/h2-4,7-11,14,20H,5-6,12-13,15-16H2,1H3,(H2,22,23,25).
What are the key properties of 1-[3-(methylsulfonylmethyl)phenyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)urea?
1-[3-(methylsulfonylmethyl)phenyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)urea has a molecular weight of 401.53 g/mol, XLogP of 3.19, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(methylsulfonylmethyl)phenyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)urea is sourced from PubChem (CID 60603381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).