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

C24H37NO3S — CID 58145673

IUPAC1-[4-(2-methylbutan-2-ylsulfonylmethyl)cyclohexyl]-2-(4-pyrrolidin-1-ylphenyl)ethanone
SMILESCCC(C)(C)S(=O)(=O)CC1CCC(C(=O)Cc2ccc(N3CCCC3)cc2)CC1
InChIInChI=1S/C24H37NO3S/c1-4-24(2,3)29(27,28)18-20-7-11-21(12-8-20)23(26)17-19-9-13-22(14-10-19)25-15-5-6-16-25/h9-10,13-14,20-21H,4-8,11-12,15-18H2,1-3H3
InChIKeyOQMQBXLZYFMYOI-UHFFFAOYSA-N
MW419.63 g/mol
LogP4.81
Rot. Bonds8

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

1-[4-(2-methylbutan-2-ylsulfonylmethyl)cyclohexyl]-2-(4-pyrrolidin-1-ylphenyl)ethanone (PubChem CID 58145673) has the molecular formula C24H37NO3S and a molecular weight of 419.63 g/mol. Its IUPAC name is 1-[4-(2-methylbutan-2-ylsulfonylmethyl)cyclohexyl]-2-(4-pyrrolidin-1-ylphenyl)ethanone.

Molecular Properties

Compound Name1-[4-(2-methylbutan-2-ylsulfonylmethyl)cyclohexyl]-2-(4-pyrrolidin-1-ylphenyl)ethanone
PubChem CID58145673
Molecular FormulaC24H37NO3S
Molecular Weight419.63 g/mol
Exact Mass419.25
IUPAC Name1-[4-(2-methylbutan-2-ylsulfonylmethyl)cyclohexyl]-2-(4-pyrrolidin-1-ylphenyl)ethanone
SMILESCCC(C)(C)S(=O)(=O)CC1CCC(C(=O)Cc2ccc(N3CCCC3)cc2)CC1
InChIInChI=1S/C24H37NO3S/c1-4-24(2,3)29(27,28)18-20-7-11-21(12-8-20)23(26)17-19-9-13-22(14-10-19)25-15-5-6-16-25/h9-10,13-14,20-21H,4-8,11-12,15-18H2,1-3H3
InChIKeyOQMQBXLZYFMYOI-UHFFFAOYSA-N
XLogP4.81
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.63
LogP ≤ 54.81
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-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-oxoethyl]phenyl]piperidin-4-one
CID 58144066
1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]-2-(4-pyrrolidin-1-ylphenyl)ethanone
CID 58144336
1-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-oxoethyl]phenyl]piperidin-2-one
CID 58145747
2-(4-tert-butylphenyl)-1-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethanone
CID 58145202
1-[4-(2-methylbutan-2-ylsulfonylmethyl)cyclohexyl]-2-[3-(3-methylbutyl)phenyl]ethanone
CID 58145055
2-(2,3-dihydro-1H-inden-5-yl)-1-[4-(3-methylpentan-3-ylsulfonylmethyl)cyclohexyl]ethanone
CID 58144883
1-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-(4-cyclopentyloxyphenyl)ethanone
CID 58144218
N-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-oxoethyl]phenyl]-N-methylacetamide
CID 58144500
2-(3-aminophenyl)-1-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethanone
CID 58145405
2-methyl-N-[4-[(4-pyrrolidin-1-ylanilino)methyl]cyclohexyl]butane-2-sulfonamide
CID 70939620
1-[4-(aminomethyl)cyclohexyl]-2-(4-tert-butylphenyl)ethanone
CID 116592436
N-tert-butyl-4-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]benzamide
CID 58145372

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-methylbutan-2-ylsulfonylmethyl)cyclohexyl]-2-(4-pyrrolidin-1-ylphenyl)ethanone?
The IUPAC name of 1-[4-(2-methylbutan-2-ylsulfonylmethyl)cyclohexyl]-2-(4-pyrrolidin-1-ylphenyl)ethanone (CID 58145673) is 1-[4-(2-methylbutan-2-ylsulfonylmethyl)cyclohexyl]-2-(4-pyrrolidin-1-ylphenyl)ethanone.
What is the SMILES notation for 1-[4-(2-methylbutan-2-ylsulfonylmethyl)cyclohexyl]-2-(4-pyrrolidin-1-ylphenyl)ethanone?
The canonical SMILES for 1-[4-(2-methylbutan-2-ylsulfonylmethyl)cyclohexyl]-2-(4-pyrrolidin-1-ylphenyl)ethanone is CCC(C)(C)S(=O)(=O)CC1CCC(C(=O)Cc2ccc(N3CCCC3)cc2)CC1.
What is the InChIKey of 1-[4-(2-methylbutan-2-ylsulfonylmethyl)cyclohexyl]-2-(4-pyrrolidin-1-ylphenyl)ethanone?
The InChIKey is OQMQBXLZYFMYOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37NO3S/c1-4-24(2,3)29(27,28)18-20-7-11-21(12-8-20)23(26)17-19-9-13-22(14-10-19)25-15-5-6-16-25/h9-10,13-14,20-21H,4-8,11-12,15-18H2,1-3H3.
What are the key properties of 1-[4-(2-methylbutan-2-ylsulfonylmethyl)cyclohexyl]-2-(4-pyrrolidin-1-ylphenyl)ethanone?
1-[4-(2-methylbutan-2-ylsulfonylmethyl)cyclohexyl]-2-(4-pyrrolidin-1-ylphenyl)ethanone has a molecular weight of 419.63 g/mol, XLogP of 4.81, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-methylbutan-2-ylsulfonylmethyl)cyclohexyl]-2-(4-pyrrolidin-1-ylphenyl)ethanone is sourced from PubChem (CID 58145673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).