2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanyl-N-[4-(difluoromethoxy)phenyl]benzamide

C23H26F2N2O3S — CID 55332093

IUPAC2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanyl-N-[4-(difluoromethoxy)phenyl]benzamide
SMILESCN(C(=O)CSc1ccccc1C(=O)Nc1ccc(OC(F)F)cc1)C1CCCCC1
InChIInChI=1S/C23H26F2N2O3S/c1-27(17-7-3-2-4-8-17)21(28)15-31-20-10-6-5-9-19(20)22(29)26-16-11-13-18(14-12-16)30-23(24)25/h5-6,9-14,17,23H,2-4,7-8,15H2,1H3,(H,26,29)
InChIKeyQBNDDEKLWUWLKV-UHFFFAOYSA-N
MW448.54 g/mol
LogP5.42
Rot. Bonds8

About 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanyl-N-[4-(difluoromethoxy)phenyl]benzamide

2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanyl-N-[4-(difluoromethoxy)phenyl]benzamide (PubChem CID 55332093) has the molecular formula C23H26F2N2O3S and a molecular weight of 448.54 g/mol. Its IUPAC name is 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanyl-N-[4-(difluoromethoxy)phenyl]benzamide.

Molecular Properties

Compound Name2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanyl-N-[4-(difluoromethoxy)phenyl]benzamide
PubChem CID55332093
Molecular FormulaC23H26F2N2O3S
Molecular Weight448.54 g/mol
Exact Mass448.16
IUPAC Name2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanyl-N-[4-(difluoromethoxy)phenyl]benzamide
SMILESCN(C(=O)CSc1ccccc1C(=O)Nc1ccc(OC(F)F)cc1)C1CCCCC1
InChIInChI=1S/C23H26F2N2O3S/c1-27(17-7-3-2-4-8-17)21(28)15-31-20-10-6-5-9-19(20)22(29)26-16-11-13-18(14-12-16)30-23(24)25/h5-6,9-14,17,23H,2-4,7-8,15H2,1H3,(H,26,29)
InChIKeyQBNDDEKLWUWLKV-UHFFFAOYSA-N
XLogP5.42
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.54
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanyl-N-[4-(propan-2-ylcarbamoyl)phenyl]benzamide
CID 55887920
ethyl 4-[[2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylbenzoyl]amino]benzoate
CID 3253986
2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanyl-N-[4-(sulfamoylmethyl)phenyl]benzamide
CID 55551435
2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanyl-N-(1-methylpyrazol-3-yl)benzamide
CID 51237876
N-butan-2-yl-2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylbenzamide
CID 55334635
3-[[2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylbenzoyl]amino]propanoic acid
CID 119177043
2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanyl-N-[3-(4,5-dimethyl-1,3-oxazol-2-yl)phenyl]benzamide
CID 55857671
2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanyl-N-piperidin-4-ylbenzamide
CID 119388889
2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)benzamide
CID 112765032
2-[2-(dimethylamino)-2-oxoethyl]sulfanyl-N-[4-(2,2,2-trifluoroethoxy)phenyl]benzamide
CID 17469397
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[2-[[4-(difluoromethoxy)phenyl]carbamoyl]phenyl]sulfanylacetate
CID 51872996
1-cyclohexyl-3-[4-(difluoromethoxy)phenyl]-1-methylthiourea
CID 7109259

Frequently Asked Questions

What is the IUPAC name of 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanyl-N-[4-(difluoromethoxy)phenyl]benzamide?
The IUPAC name of 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanyl-N-[4-(difluoromethoxy)phenyl]benzamide (CID 55332093) is 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanyl-N-[4-(difluoromethoxy)phenyl]benzamide.
What is the SMILES notation for 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanyl-N-[4-(difluoromethoxy)phenyl]benzamide?
The canonical SMILES for 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanyl-N-[4-(difluoromethoxy)phenyl]benzamide is CN(C(=O)CSc1ccccc1C(=O)Nc1ccc(OC(F)F)cc1)C1CCCCC1.
What is the InChIKey of 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanyl-N-[4-(difluoromethoxy)phenyl]benzamide?
The InChIKey is QBNDDEKLWUWLKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F2N2O3S/c1-27(17-7-3-2-4-8-17)21(28)15-31-20-10-6-5-9-19(20)22(29)26-16-11-13-18(14-12-16)30-23(24)25/h5-6,9-14,17,23H,2-4,7-8,15H2,1H3,(H,26,29).
What are the key properties of 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanyl-N-[4-(difluoromethoxy)phenyl]benzamide?
2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanyl-N-[4-(difluoromethoxy)phenyl]benzamide has a molecular weight of 448.54 g/mol, XLogP of 5.42, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanyl-N-[4-(difluoromethoxy)phenyl]benzamide is sourced from PubChem (CID 55332093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).