1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]-2-(4-pyrrolidin-1-ylphenyl)ethanone

C22H33NO3S — CID 58144336

IUPAC1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]-2-(4-pyrrolidin-1-ylphenyl)ethanone
SMILESCC(C)S(=O)(=O)CC1CCC(C(=O)Cc2ccc(N3CCCC3)cc2)CC1
InChIInChI=1S/C22H33NO3S/c1-17(2)27(25,26)16-19-5-9-20(10-6-19)22(24)15-18-7-11-21(12-8-18)23-13-3-4-14-23/h7-8,11-12,17,19-20H,3-6,9-10,13-16H2,1-2H3
InChIKeyPJRPVTNEPWHHSI-UHFFFAOYSA-N
MW391.58 g/mol
LogP4.03
Rot. Bonds7

About 1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]-2-(4-pyrrolidin-1-ylphenyl)ethanone

1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]-2-(4-pyrrolidin-1-ylphenyl)ethanone (PubChem CID 58144336) has the molecular formula C22H33NO3S and a molecular weight of 391.58 g/mol. Its IUPAC name is 1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]-2-(4-pyrrolidin-1-ylphenyl)ethanone.

Molecular Properties

Compound Name1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]-2-(4-pyrrolidin-1-ylphenyl)ethanone
PubChem CID58144336
Molecular FormulaC22H33NO3S
Molecular Weight391.58 g/mol
Exact Mass391.22
IUPAC Name1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]-2-(4-pyrrolidin-1-ylphenyl)ethanone
SMILESCC(C)S(=O)(=O)CC1CCC(C(=O)Cc2ccc(N3CCCC3)cc2)CC1
InChIInChI=1S/C22H33NO3S/c1-17(2)27(25,26)16-19-5-9-20(10-6-19)22(24)15-18-7-11-21(12-8-18)23-13-3-4-14-23/h7-8,11-12,17,19-20H,3-6,9-10,13-16H2,1-2H3
InChIKeyPJRPVTNEPWHHSI-UHFFFAOYSA-N
XLogP4.03
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.58
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

1-[4-(2-methylbutan-2-ylsulfonylmethyl)cyclohexyl]-2-(4-pyrrolidin-1-ylphenyl)ethanone
CID 58145673
2-(4-benzoylphenyl)-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone
CID 58145056
N-tert-butyl-4-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]benzamide
CID 58145372
2-(3-fluoro-4-methylphenyl)-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone
CID 58143982
1-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-oxoethyl]phenyl]piperidin-4-one
CID 58144066
1-[3-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]propan-2-one
CID 58145544
1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]-2-[4-(thiadiazol-4-yl)phenyl]ethanone
CID 58145488
2-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-fluorophenyl]-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone
CID 58145410
2-(1-benzothiophen-5-yl)-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone
CID 58143898
2-(9H-fluoren-9-yl)-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone
CID 58145395
1-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-oxoethyl]phenyl]piperidin-2-one
CID 58145747
(2S,6R)-2,6-dimethyl-4-[4-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]morpholine
CID 158176073

Frequently Asked Questions

What is the IUPAC name of 1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]-2-(4-pyrrolidin-1-ylphenyl)ethanone?
The IUPAC name of 1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]-2-(4-pyrrolidin-1-ylphenyl)ethanone (CID 58144336) is 1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]-2-(4-pyrrolidin-1-ylphenyl)ethanone.
What is the SMILES notation for 1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]-2-(4-pyrrolidin-1-ylphenyl)ethanone?
The canonical SMILES for 1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]-2-(4-pyrrolidin-1-ylphenyl)ethanone is CC(C)S(=O)(=O)CC1CCC(C(=O)Cc2ccc(N3CCCC3)cc2)CC1.
What is the InChIKey of 1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]-2-(4-pyrrolidin-1-ylphenyl)ethanone?
The InChIKey is PJRPVTNEPWHHSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33NO3S/c1-17(2)27(25,26)16-19-5-9-20(10-6-19)22(24)15-18-7-11-21(12-8-18)23-13-3-4-14-23/h7-8,11-12,17,19-20H,3-6,9-10,13-16H2,1-2H3.
What are the key properties of 1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]-2-(4-pyrrolidin-1-ylphenyl)ethanone?
1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]-2-(4-pyrrolidin-1-ylphenyl)ethanone has a molecular weight of 391.58 g/mol, XLogP of 4.03, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]-2-(4-pyrrolidin-1-ylphenyl)ethanone is sourced from PubChem (CID 58144336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).