N-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-oxoethyl]phenyl]-N-methylacetamide

C22H33NO4S — CID 58144500

IUPACN-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-oxoethyl]phenyl]-N-methylacetamide
SMILESCC(=O)N(C)c1ccc(CC(=O)C2CCC(CS(=O)(=O)C(C)(C)C)CC2)cc1
InChIInChI=1S/C22H33NO4S/c1-16(24)23(5)20-12-8-17(9-13-20)14-21(25)19-10-6-18(7-11-19)15-28(26,27)22(2,3)4/h8-9,12-13,18-19H,6-7,10-11,14-15H2,1-5H3
InChIKeyZAYIVJNBQGIRIF-UHFFFAOYSA-N
MW407.58 g/mol
LogP3.80
Rot. Bonds6

About N-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-oxoethyl]phenyl]-N-methylacetamide

N-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-oxoethyl]phenyl]-N-methylacetamide (PubChem CID 58144500) has the molecular formula C22H33NO4S and a molecular weight of 407.58 g/mol. Its IUPAC name is N-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-oxoethyl]phenyl]-N-methylacetamide.

Molecular Properties

Compound NameN-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-oxoethyl]phenyl]-N-methylacetamide
PubChem CID58144500
Molecular FormulaC22H33NO4S
Molecular Weight407.58 g/mol
Exact Mass407.21
IUPAC NameN-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-oxoethyl]phenyl]-N-methylacetamide
SMILESCC(=O)N(C)c1ccc(CC(=O)C2CCC(CS(=O)(=O)C(C)(C)C)CC2)cc1
InChIInChI=1S/C22H33NO4S/c1-16(24)23(5)20-12-8-17(9-13-20)14-21(25)19-10-6-18(7-11-19)15-28(26,27)22(2,3)4/h8-9,12-13,18-19H,6-7,10-11,14-15H2,1-5H3
InChIKeyZAYIVJNBQGIRIF-UHFFFAOYSA-N
XLogP3.80
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.58
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-oxoethyl]phenyl]-N-methylacetamide?
The IUPAC name of N-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-oxoethyl]phenyl]-N-methylacetamide (CID 58144500) is N-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-oxoethyl]phenyl]-N-methylacetamide.
What is the SMILES notation for N-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-oxoethyl]phenyl]-N-methylacetamide?
The canonical SMILES for N-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-oxoethyl]phenyl]-N-methylacetamide is CC(=O)N(C)c1ccc(CC(=O)C2CCC(CS(=O)(=O)C(C)(C)C)CC2)cc1.
What is the InChIKey of N-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-oxoethyl]phenyl]-N-methylacetamide?
The InChIKey is ZAYIVJNBQGIRIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33NO4S/c1-16(24)23(5)20-12-8-17(9-13-20)14-21(25)19-10-6-18(7-11-19)15-28(26,27)22(2,3)4/h8-9,12-13,18-19H,6-7,10-11,14-15H2,1-5H3.
What are the key properties of N-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-oxoethyl]phenyl]-N-methylacetamide?
N-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-oxoethyl]phenyl]-N-methylacetamide has a molecular weight of 407.58 g/mol, XLogP of 3.80, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-oxoethyl]phenyl]-N-methylacetamide is sourced from PubChem (CID 58144500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).