1-[(1R,2R)-2-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]cyclopentyl]-3-(3-methylsulfonylphenyl)urea

C25H32ClN3O3S — CID 23587533

IUPAC1-[(1R,2R)-2-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]cyclopentyl]-3-(3-methylsulfonylphenyl)urea
SMILESCS(=O)(=O)c1cccc(NC(=O)N[C@@H]2CCC[C@H]2N2CCC(Cc3ccc(Cl)cc3)CC2)c1
InChIInChI=1S/C25H32ClN3O3S/c1-33(31,32)22-5-2-4-21(17-22)27-25(30)28-23-6-3-7-24(23)29-14-12-19(13-15-29)16-18-8-10-20(26)11-9-18/h2,4-5,8-11,17,19,23-24H,3,6-7,12-16H2,1H3,(H2,27,28,30)/t23-,24-/m1/s1
InChIKeyMGPXTTJIHCLSTO-DNQXCXABSA-N
MW490.07 g/mol
LogP4.74
Rot. Bonds6

About 1-[(1R,2R)-2-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]cyclopentyl]-3-(3-methylsulfonylphenyl)urea

1-[(1R,2R)-2-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]cyclopentyl]-3-(3-methylsulfonylphenyl)urea (PubChem CID 23587533) has the molecular formula C25H32ClN3O3S and a molecular weight of 490.07 g/mol. Its IUPAC name is 1-[(1R,2R)-2-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]cyclopentyl]-3-(3-methylsulfonylphenyl)urea.

Molecular Properties

Compound Name1-[(1R,2R)-2-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]cyclopentyl]-3-(3-methylsulfonylphenyl)urea
PubChem CID23587533
Molecular FormulaC25H32ClN3O3S
Molecular Weight490.07 g/mol
Exact Mass489.19
IUPAC Name1-[(1R,2R)-2-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]cyclopentyl]-3-(3-methylsulfonylphenyl)urea
SMILESCS(=O)(=O)c1cccc(NC(=O)N[C@@H]2CCC[C@H]2N2CCC(Cc3ccc(Cl)cc3)CC2)c1
InChIInChI=1S/C25H32ClN3O3S/c1-33(31,32)22-5-2-4-21(17-22)27-25(30)28-23-6-3-7-24(23)29-14-12-19(13-15-29)16-18-8-10-20(26)11-9-18/h2,4-5,8-11,17,19,23-24H,3,6-7,12-16H2,1H3,(H2,27,28,30)/t23-,24-/m1/s1
InChIKeyMGPXTTJIHCLSTO-DNQXCXABSA-N
XLogP4.74
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.07
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-bromophenyl)-3-[(1R,2R)-2-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]cyclopentyl]urea
CID 23587574
1-[(1R,2R)-2-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]cyclopentyl]-3-(3,5-dichlorophenyl)urea
CID 23587527
1-[(1R,2R)-2-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]cyclopentyl]-3-(3,4,5-trimethoxyphenyl)urea
CID 23587523
1-[(1R,2S)-2-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]cyclohexyl]-3-(3,4,5-trimethoxyphenyl)urea
CID 23587481
1-[(1R,2R)-2-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]cyclopentyl]-3-naphthalen-1-ylurea
CID 141069770
1-[(1R,2R)-2-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]cyclopentyl]-3-(2-methylquinolin-6-yl)urea
CID 23587517
1-[(2-chlorophenyl)methyl]-3-[2-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]cyclopentyl]urea
CID 22266289
3-N-[(1R,2R)-2-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]cyclopentyl]benzene-1,3-dicarboxamide
CID 142667565
1-[2-[3-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-3-(3-methylsulfonylphenyl)urea
CID 23542374
2,4-dichloro-N-[(1R,2R)-2-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]cyclopentyl]benzamide
CID 23587593
(3S,4S)-3-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-4-[(3,4,5-trimethoxyphenyl)carbamoylamino]pyrrolidine-1-sulfonic acid
CID 23587599
N-[(1R,2S)-2-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]cyclohexyl]-4-methylsulfonylbenzamide;cis-(1R,2S)-2-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]cyclohexan-1-amine;4-methylsulfonylbenzoic acid;hydrochloride
CID 159124964

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2R)-2-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]cyclopentyl]-3-(3-methylsulfonylphenyl)urea?
The IUPAC name of 1-[(1R,2R)-2-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]cyclopentyl]-3-(3-methylsulfonylphenyl)urea (CID 23587533) is 1-[(1R,2R)-2-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]cyclopentyl]-3-(3-methylsulfonylphenyl)urea.
What is the SMILES notation for 1-[(1R,2R)-2-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]cyclopentyl]-3-(3-methylsulfonylphenyl)urea?
The canonical SMILES for 1-[(1R,2R)-2-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]cyclopentyl]-3-(3-methylsulfonylphenyl)urea is CS(=O)(=O)c1cccc(NC(=O)N[C@@H]2CCC[C@H]2N2CCC(Cc3ccc(Cl)cc3)CC2)c1.
What is the InChIKey of 1-[(1R,2R)-2-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]cyclopentyl]-3-(3-methylsulfonylphenyl)urea?
The InChIKey is MGPXTTJIHCLSTO-DNQXCXABSA-N. The full InChI is InChI=1S/C25H32ClN3O3S/c1-33(31,32)22-5-2-4-21(17-22)27-25(30)28-23-6-3-7-24(23)29-14-12-19(13-15-29)16-18-8-10-20(26)11-9-18/h2,4-5,8-11,17,19,23-24H,3,6-7,12-16H2,1H3,(H2,27,28,30)/t23-,24-/m1/s1.
What are the key properties of 1-[(1R,2R)-2-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]cyclopentyl]-3-(3-methylsulfonylphenyl)urea?
1-[(1R,2R)-2-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]cyclopentyl]-3-(3-methylsulfonylphenyl)urea has a molecular weight of 490.07 g/mol, XLogP of 4.74, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2R)-2-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]cyclopentyl]-3-(3-methylsulfonylphenyl)urea is sourced from PubChem (CID 23587533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).