(4-chloro-3-piperidin-1-ylsulfonylphenyl)-(2-cyclohexylpyrrolidin-1-yl)methanone

C22H31ClN2O3S — CID 47063019

IUPAC(4-chloro-3-piperidin-1-ylsulfonylphenyl)-(2-cyclohexylpyrrolidin-1-yl)methanone
SMILESO=C(c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1)N1CCCC1C1CCCCC1
InChIInChI=1S/C22H31ClN2O3S/c23-19-12-11-18(16-21(19)29(27,28)24-13-5-2-6-14-24)22(26)25-15-7-10-20(25)17-8-3-1-4-9-17/h11-12,16-17,20H,1-10,13-15H2
InChIKeyYCOLRFGJPVFMJR-UHFFFAOYSA-N
MW439.02 g/mol
LogP4.70
Rot. Bonds4

About (4-chloro-3-piperidin-1-ylsulfonylphenyl)-(2-cyclohexylpyrrolidin-1-yl)methanone

(4-chloro-3-piperidin-1-ylsulfonylphenyl)-(2-cyclohexylpyrrolidin-1-yl)methanone (PubChem CID 47063019) has the molecular formula C22H31ClN2O3S and a molecular weight of 439.02 g/mol. Its IUPAC name is (4-chloro-3-piperidin-1-ylsulfonylphenyl)-(2-cyclohexylpyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name(4-chloro-3-piperidin-1-ylsulfonylphenyl)-(2-cyclohexylpyrrolidin-1-yl)methanone
PubChem CID47063019
Molecular FormulaC22H31ClN2O3S
Molecular Weight439.02 g/mol
Exact Mass438.17
IUPAC Name(4-chloro-3-piperidin-1-ylsulfonylphenyl)-(2-cyclohexylpyrrolidin-1-yl)methanone
SMILESO=C(c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1)N1CCCC1C1CCCCC1
InChIInChI=1S/C22H31ClN2O3S/c23-19-12-11-18(16-21(19)29(27,28)24-13-5-2-6-14-24)22(26)25-15-7-10-20(25)17-8-3-1-4-9-17/h11-12,16-17,20H,1-10,13-15H2
InChIKeyYCOLRFGJPVFMJR-UHFFFAOYSA-N
XLogP4.70
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.02
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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[1-(4-chloro-3-piperidin-1-ylsulfonylbenzoyl)piperidin-4-yl]-pyrrolidin-1-ylmethanone
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cyclohexyl 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
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(4-chloro-3-piperidin-1-ylsulfonylphenyl)-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methanone
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2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(3-bromo-4-chlorophenyl)methanone
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Frequently Asked Questions

What is the IUPAC name of (4-chloro-3-piperidin-1-ylsulfonylphenyl)-(2-cyclohexylpyrrolidin-1-yl)methanone?
The IUPAC name of (4-chloro-3-piperidin-1-ylsulfonylphenyl)-(2-cyclohexylpyrrolidin-1-yl)methanone (CID 47063019) is (4-chloro-3-piperidin-1-ylsulfonylphenyl)-(2-cyclohexylpyrrolidin-1-yl)methanone.
What is the SMILES notation for (4-chloro-3-piperidin-1-ylsulfonylphenyl)-(2-cyclohexylpyrrolidin-1-yl)methanone?
The canonical SMILES for (4-chloro-3-piperidin-1-ylsulfonylphenyl)-(2-cyclohexylpyrrolidin-1-yl)methanone is O=C(c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1)N1CCCC1C1CCCCC1.
What is the InChIKey of (4-chloro-3-piperidin-1-ylsulfonylphenyl)-(2-cyclohexylpyrrolidin-1-yl)methanone?
The InChIKey is YCOLRFGJPVFMJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31ClN2O3S/c23-19-12-11-18(16-21(19)29(27,28)24-13-5-2-6-14-24)22(26)25-15-7-10-20(25)17-8-3-1-4-9-17/h11-12,16-17,20H,1-10,13-15H2.
What are the key properties of (4-chloro-3-piperidin-1-ylsulfonylphenyl)-(2-cyclohexylpyrrolidin-1-yl)methanone?
(4-chloro-3-piperidin-1-ylsulfonylphenyl)-(2-cyclohexylpyrrolidin-1-yl)methanone has a molecular weight of 439.02 g/mol, XLogP of 4.70, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-3-piperidin-1-ylsulfonylphenyl)-(2-cyclohexylpyrrolidin-1-yl)methanone is sourced from PubChem (CID 47063019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).