1-[(S)-(3-chlorophenyl)-cyclopentylmethyl]-3-(3-methylsulfinylcyclopentyl)urea

C19H27ClN2O2S — CID 170579704

IUPAC1-[(S)-(3-chlorophenyl)-cyclopentylmethyl]-3-(3-methylsulfinylcyclopentyl)urea
SMILESCS(=O)C1CCC(NC(=O)N[C@H](c2cccc(Cl)c2)C2CCCC2)C1
InChIInChI=1S/C19H27ClN2O2S/c1-25(24)17-10-9-16(12-17)21-19(23)22-18(13-5-2-3-6-13)14-7-4-8-15(20)11-14/h4,7-8,11,13,16-18H,2-3,5-6,9-10,12H2,1H3,(H2,21,22,23)/t16?,17?,18-,25?/m0/s1
InChIKeyYZFSYYWACHBEQM-ZEEORUNRSA-N
MW382.96 g/mol
LogP4.17
Rot. Bonds5

About 1-[(S)-(3-chlorophenyl)-cyclopentylmethyl]-3-(3-methylsulfinylcyclopentyl)urea

1-[(S)-(3-chlorophenyl)-cyclopentylmethyl]-3-(3-methylsulfinylcyclopentyl)urea (PubChem CID 170579704) has the molecular formula C19H27ClN2O2S and a molecular weight of 382.96 g/mol. Its IUPAC name is 1-[(S)-(3-chlorophenyl)-cyclopentylmethyl]-3-(3-methylsulfinylcyclopentyl)urea.

Molecular Properties

Compound Name1-[(S)-(3-chlorophenyl)-cyclopentylmethyl]-3-(3-methylsulfinylcyclopentyl)urea
PubChem CID170579704
Molecular FormulaC19H27ClN2O2S
Molecular Weight382.96 g/mol
Exact Mass382.15
IUPAC Name1-[(S)-(3-chlorophenyl)-cyclopentylmethyl]-3-(3-methylsulfinylcyclopentyl)urea
SMILESCS(=O)C1CCC(NC(=O)N[C@H](c2cccc(Cl)c2)C2CCCC2)C1
InChIInChI=1S/C19H27ClN2O2S/c1-25(24)17-10-9-16(12-17)21-19(23)22-18(13-5-2-3-6-13)14-7-4-8-15(20)11-14/h4,7-8,11,13,16-18H,2-3,5-6,9-10,12H2,1H3,(H2,21,22,23)/t16?,17?,18-,25?/m0/s1
InChIKeyYZFSYYWACHBEQM-ZEEORUNRSA-N
XLogP4.17
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.96
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[1-(3-Chlorophenyl)ethyl]-3-[3-[methyl(methylsulfonyl)amino]propyl]urea
CID 51081782
N-[1-(2-chlorophenyl)-2-methylpropyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide
CID 72012390
1-[3-(3-Chlorophenyl)cyclobutyl]-3-(3-methylsulfonylpropyl)urea
CID 75533947
1-[1-(2-Chloro-4-fluorophenyl)ethyl]-3-[(1,1-dioxothiolan-2-yl)methyl]urea
CID 71915987
3-[1-(3-Chlorophenyl)propyl]-1-methyl-1-(1-methylsulfonylpropan-2-yl)urea
CID 72018006
N-[1-(3-chlorophenyl)propyl]-3-methyl-1,1-dioxo-1,4-thiazinane-4-carboxamide
CID 72129324
1-[(4-chloro-3-fluorophenyl)methyl]-1-methyl-3-[(2S)-1-methylsulfonylpropan-2-yl]urea
CID 97248896
(2S,4R)-2-(3-chlorophenyl)-4-(1,1-difluoroethyl)-N-[(E,2S)-4-methylsulfonylbut-3-en-2-yl]piperidine-1-carboxamide
CID 170718462
(2R,4S)-2-(3-chlorophenyl)-4-(1,1-difluoroethyl)-N-[(E,2S)-4-methylsulfonylbut-3-en-2-yl]piperidine-1-carboxamide
CID 170718680
(2S,4R)-2-(3-chlorophenyl)-4-(1,1-difluoroethyl)-N-[(E)-4-methylsulfonylbut-3-en-2-yl]piperidine-1-carboxamide
CID 174201154
(2R,4S)-2-(3-chlorophenyl)-4-(1,1-difluoroethyl)-N-[(E)-4-methylsulfonylbut-3-en-2-yl]piperidine-1-carboxamide
CID 174202404
1-(2-Tert-butylsulfinylethyl)-3-[1-(3-chloro-4-fluorophenyl)ethyl]urea
CID 72011324

Frequently Asked Questions

What is the IUPAC name of 1-[(S)-(3-chlorophenyl)-cyclopentylmethyl]-3-(3-methylsulfinylcyclopentyl)urea?
The IUPAC name of 1-[(S)-(3-chlorophenyl)-cyclopentylmethyl]-3-(3-methylsulfinylcyclopentyl)urea (CID 170579704) is 1-[(S)-(3-chlorophenyl)-cyclopentylmethyl]-3-(3-methylsulfinylcyclopentyl)urea.
What is the SMILES notation for 1-[(S)-(3-chlorophenyl)-cyclopentylmethyl]-3-(3-methylsulfinylcyclopentyl)urea?
The canonical SMILES for 1-[(S)-(3-chlorophenyl)-cyclopentylmethyl]-3-(3-methylsulfinylcyclopentyl)urea is CS(=O)C1CCC(NC(=O)N[C@H](c2cccc(Cl)c2)C2CCCC2)C1.
What is the InChIKey of 1-[(S)-(3-chlorophenyl)-cyclopentylmethyl]-3-(3-methylsulfinylcyclopentyl)urea?
The InChIKey is YZFSYYWACHBEQM-ZEEORUNRSA-N. The full InChI is InChI=1S/C19H27ClN2O2S/c1-25(24)17-10-9-16(12-17)21-19(23)22-18(13-5-2-3-6-13)14-7-4-8-15(20)11-14/h4,7-8,11,13,16-18H,2-3,5-6,9-10,12H2,1H3,(H2,21,22,23)/t16?,17?,18-,25?/m0/s1.
What are the key properties of 1-[(S)-(3-chlorophenyl)-cyclopentylmethyl]-3-(3-methylsulfinylcyclopentyl)urea?
1-[(S)-(3-chlorophenyl)-cyclopentylmethyl]-3-(3-methylsulfinylcyclopentyl)urea has a molecular weight of 382.96 g/mol, XLogP of 4.17, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(S)-(3-chlorophenyl)-cyclopentylmethyl]-3-(3-methylsulfinylcyclopentyl)urea is sourced from PubChem (CID 170579704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).