3-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]-N-propan-2-ylbenzamide

C23H37NO3S — CID 59545980

IUPAC3-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]-N-propan-2-ylbenzamide
SMILESCC(C)NC(=O)c1cccc(CCC2CCC(CS(=O)(=O)C(C)(C)C)CC2)c1
InChIInChI=1S/C23H37NO3S/c1-17(2)24-22(25)21-8-6-7-19(15-21)12-9-18-10-13-20(14-11-18)16-28(26,27)23(3,4)5/h6-8,15,17-18,20H,9-14,16H2,1-5H3,(H,24,25)
InChIKeyIFOXUHJFBPTMIC-UHFFFAOYSA-N
MW407.62 g/mol
LogP4.78
Rot. Bonds7

About 3-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]-N-propan-2-ylbenzamide

3-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]-N-propan-2-ylbenzamide (PubChem CID 59545980) has the molecular formula C23H37NO3S and a molecular weight of 407.62 g/mol. Its IUPAC name is 3-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name3-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]-N-propan-2-ylbenzamide
PubChem CID59545980
Molecular FormulaC23H37NO3S
Molecular Weight407.62 g/mol
Exact Mass407.25
IUPAC Name3-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]-N-propan-2-ylbenzamide
SMILESCC(C)NC(=O)c1cccc(CCC2CCC(CS(=O)(=O)C(C)(C)C)CC2)c1
InChIInChI=1S/C23H37NO3S/c1-17(2)24-22(25)21-8-6-7-19(15-21)12-9-18-10-13-20(14-11-18)16-28(26,27)23(3,4)5/h6-8,15,17-18,20H,9-14,16H2,1-5H3,(H,24,25)
InChIKeyIFOXUHJFBPTMIC-UHFFFAOYSA-N
XLogP4.78
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.62
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]aniline
CID 159572210
3-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]benzamide
CID 59545342
3-[2-[4-(tert-butylsulfonylmethyl)phenyl]-2-oxoethyl]-N-propan-2-ylbenzamide
CID 58145111
4-[2-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-oxoethyl]-3-methyl-N-propan-2-ylbenzamide
CID 58144586
3-(7-tert-butylsulfonyl-2-oxoheptyl)-N-propan-2-ylbenzamide
CID 58144582
3-[3-(methanesulfonamido)propyl]-N-propan-2-ylbenzamide
CID 173042024
1-tert-butyl-4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]benzene
CID 159436569
3-[5-[4-(tert-butylsulfonylmethyl)cyclohexyl]pentyl]aniline
CID 161164676
4-[4-[4-(tert-butylsulfonylmethyl)cyclohexyl]butyl]benzenesulfonamide;3-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]benzamide;6-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]-1,3-benzothiazole;5-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]-1,3-benzoxazole;5-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]-2,3-dihydro-1H-indene;4-[[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]phenyl]methyl]pyridine;3-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]-N-propan-2-ylbenzamide
CID 158670475
N-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]phenyl]benzenesulfonamide
CID 159676905
6-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]-1-benzothiophene
CID 59546154
2-(3-aminophenyl)-1-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethanone
CID 58145405

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]-N-propan-2-ylbenzamide?
The IUPAC name of 3-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]-N-propan-2-ylbenzamide (CID 59545980) is 3-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]-N-propan-2-ylbenzamide.
What is the SMILES notation for 3-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]-N-propan-2-ylbenzamide?
The canonical SMILES for 3-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]-N-propan-2-ylbenzamide is CC(C)NC(=O)c1cccc(CCC2CCC(CS(=O)(=O)C(C)(C)C)CC2)c1.
What is the InChIKey of 3-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]-N-propan-2-ylbenzamide?
The InChIKey is IFOXUHJFBPTMIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37NO3S/c1-17(2)24-22(25)21-8-6-7-19(15-21)12-9-18-10-13-20(14-11-18)16-28(26,27)23(3,4)5/h6-8,15,17-18,20H,9-14,16H2,1-5H3,(H,24,25).
What are the key properties of 3-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]-N-propan-2-ylbenzamide?
3-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]-N-propan-2-ylbenzamide has a molecular weight of 407.62 g/mol, XLogP of 4.78, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]-N-propan-2-ylbenzamide is sourced from PubChem (CID 59545980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).