N-tert-butyl-4-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]benzamide

C23H35NO4S — CID 58145372

IUPACN-tert-butyl-4-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]benzamide
SMILESCC(C)S(=O)(=O)CC1CCC(C(=O)Cc2ccc(C(=O)NC(C)(C)C)cc2)CC1
InChIInChI=1S/C23H35NO4S/c1-16(2)29(27,28)15-18-8-10-19(11-9-18)21(25)14-17-6-12-20(13-7-17)22(26)24-23(3,4)5/h6-7,12-13,16,18-19H,8-11,14-15H2,1-5H3,(H,24,26)
InChIKeyINUOMFGHRCPXJI-UHFFFAOYSA-N
MW421.60 g/mol
LogP3.96
Rot. Bonds7

About N-tert-butyl-4-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]benzamide

N-tert-butyl-4-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]benzamide (PubChem CID 58145372) has the molecular formula C23H35NO4S and a molecular weight of 421.60 g/mol. Its IUPAC name is N-tert-butyl-4-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]benzamide.

Molecular Properties

Compound NameN-tert-butyl-4-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]benzamide
PubChem CID58145372
Molecular FormulaC23H35NO4S
Molecular Weight421.60 g/mol
Exact Mass421.23
IUPAC NameN-tert-butyl-4-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]benzamide
SMILESCC(C)S(=O)(=O)CC1CCC(C(=O)Cc2ccc(C(=O)NC(C)(C)C)cc2)CC1
InChIInChI=1S/C23H35NO4S/c1-16(2)29(27,28)15-18-8-10-19(11-9-18)21(25)14-17-6-12-20(13-7-17)22(26)24-23(3,4)5/h6-7,12-13,16,18-19H,8-11,14-15H2,1-5H3,(H,24,26)
InChIKeyINUOMFGHRCPXJI-UHFFFAOYSA-N
XLogP3.96
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.60
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-benzoylphenyl)-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone
CID 58145056
1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]-2-(4-pyrrolidin-1-ylphenyl)ethanone
CID 58144336
2-(3-fluoro-4-methylphenyl)-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone
CID 58143982
1-[3-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]propan-2-one
CID 58145544
2-(4-tert-butylphenyl)-1-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethanone
CID 58145202
1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]-2-[4-(thiadiazol-4-yl)phenyl]ethanone
CID 58145488
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
N-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-oxoethyl]phenyl]-N-methylacetamide
CID 58144500
3-acetyl-6-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]chromen-2-one
CID 58143893
2-anthracen-1-yl-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone
CID 58145744
1-[4-(aminomethyl)cyclohexyl]-2-(4-tert-butylphenyl)ethanone
CID 116592436

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-4-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]benzamide?
The IUPAC name of N-tert-butyl-4-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]benzamide (CID 58145372) is N-tert-butyl-4-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]benzamide.
What is the SMILES notation for N-tert-butyl-4-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]benzamide?
The canonical SMILES for N-tert-butyl-4-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]benzamide is CC(C)S(=O)(=O)CC1CCC(C(=O)Cc2ccc(C(=O)NC(C)(C)C)cc2)CC1.
What is the InChIKey of N-tert-butyl-4-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]benzamide?
The InChIKey is INUOMFGHRCPXJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35NO4S/c1-16(2)29(27,28)15-18-8-10-19(11-9-18)21(25)14-17-6-12-20(13-7-17)22(26)24-23(3,4)5/h6-7,12-13,16,18-19H,8-11,14-15H2,1-5H3,(H,24,26).
What are the key properties of N-tert-butyl-4-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]benzamide?
N-tert-butyl-4-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]benzamide has a molecular weight of 421.60 g/mol, XLogP of 3.96, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-4-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]benzamide is sourced from PubChem (CID 58145372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).