2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanyl-N-[4-(difluoromethylsulfonyl)phenyl]benzamide

C23H26F2N2O4S2 — CID 26898139

IUPAC2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanyl-N-[4-(difluoromethylsulfonyl)phenyl]benzamide
SMILESO=C(CSc1ccccc1C(=O)Nc1ccc(S(=O)(=O)C(F)F)cc1)NCC1CCCCC1
InChIInChI=1S/C23H26F2N2O4S2/c24-23(25)33(30,31)18-12-10-17(11-13-18)27-22(29)19-8-4-5-9-20(19)32-15-21(28)26-14-16-6-2-1-3-7-16/h4-5,8-13,16,23H,1-3,6-7,14-15H2,(H,26,28)(H,27,29)
InChIKeyBDBLLCMMCACCLN-UHFFFAOYSA-N
MW496.60 g/mol
LogP4.72
Rot. Bonds9

About 2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanyl-N-[4-(difluoromethylsulfonyl)phenyl]benzamide

2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanyl-N-[4-(difluoromethylsulfonyl)phenyl]benzamide (PubChem CID 26898139) has the molecular formula C23H26F2N2O4S2 and a molecular weight of 496.60 g/mol. Its IUPAC name is 2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanyl-N-[4-(difluoromethylsulfonyl)phenyl]benzamide.

Molecular Properties

Compound Name2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanyl-N-[4-(difluoromethylsulfonyl)phenyl]benzamide
PubChem CID26898139
Molecular FormulaC23H26F2N2O4S2
Molecular Weight496.60 g/mol
Exact Mass496.13
IUPAC Name2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanyl-N-[4-(difluoromethylsulfonyl)phenyl]benzamide
SMILESO=C(CSc1ccccc1C(=O)Nc1ccc(S(=O)(=O)C(F)F)cc1)NCC1CCCCC1
InChIInChI=1S/C23H26F2N2O4S2/c24-23(25)33(30,31)18-12-10-17(11-13-18)27-22(29)19-8-4-5-9-20(19)32-15-21(28)26-14-16-6-2-1-3-7-16/h4-5,8-13,16,23H,1-3,6-7,14-15H2,(H,26,28)(H,27,29)
InChIKeyBDBLLCMMCACCLN-UHFFFAOYSA-N
XLogP4.72
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.60
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanyl-N-[4-(propan-2-ylcarbamoyl)phenyl]benzamide
CID 55887919
2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanyl-N-(3,4-dimethylphenyl)benzamide
CID 26915377
methyl 2-[4-[[2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanylbenzoyl]amino]phenoxy]acetate
CID 55725815
2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanyl-N-pyridin-3-ylbenzamide
CID 51162122
N-(2-aminoethyl)-2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanylbenzamide
CID 119384780
2-[2-[[(2-chlorobenzoyl)amino]carbamoyl]phenyl]sulfanyl-N-(cyclohexylmethyl)acetamide
CID 55333923
2-[2-(cyclooctylamino)-2-oxoethyl]sulfanyl-N-[4-(methylsulfamoyl)phenyl]benzamide
CID 4791296
methyl 2-[[3-[[2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanylbenzoyl]amino]benzoyl]amino]acetate
CID 55750553
N-[6-(benzimidazol-1-yl)-3-pyridinyl]-2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanylbenzamide
CID 55581884
4-[[2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanylbenzoyl]amino]butanoic acid
CID 119170730
N-(cyclohexylmethyl)-2-[2-[(3-methylbutanoylamino)carbamoyl]phenyl]sulfanylacetamide
CID 18164498
2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanyl-N-(2-methylcyclohexyl)benzamide
CID 112793176

Frequently Asked Questions

What is the IUPAC name of 2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanyl-N-[4-(difluoromethylsulfonyl)phenyl]benzamide?
The IUPAC name of 2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanyl-N-[4-(difluoromethylsulfonyl)phenyl]benzamide (CID 26898139) is 2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanyl-N-[4-(difluoromethylsulfonyl)phenyl]benzamide.
What is the SMILES notation for 2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanyl-N-[4-(difluoromethylsulfonyl)phenyl]benzamide?
The canonical SMILES for 2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanyl-N-[4-(difluoromethylsulfonyl)phenyl]benzamide is O=C(CSc1ccccc1C(=O)Nc1ccc(S(=O)(=O)C(F)F)cc1)NCC1CCCCC1.
What is the InChIKey of 2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanyl-N-[4-(difluoromethylsulfonyl)phenyl]benzamide?
The InChIKey is BDBLLCMMCACCLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F2N2O4S2/c24-23(25)33(30,31)18-12-10-17(11-13-18)27-22(29)19-8-4-5-9-20(19)32-15-21(28)26-14-16-6-2-1-3-7-16/h4-5,8-13,16,23H,1-3,6-7,14-15H2,(H,26,28)(H,27,29).
What are the key properties of 2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanyl-N-[4-(difluoromethylsulfonyl)phenyl]benzamide?
2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanyl-N-[4-(difluoromethylsulfonyl)phenyl]benzamide has a molecular weight of 496.60 g/mol, XLogP of 4.72, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanyl-N-[4-(difluoromethylsulfonyl)phenyl]benzamide is sourced from PubChem (CID 26898139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).