2-(ethylcarbamoylamino)-N-[2-[[(1S,2R)-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide

C27H33F3N4O5S2 — CID 10175423

IUPAC2-(ethylcarbamoylamino)-N-[2-[[(1S,2R)-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide
SMILESCCNC(=O)Nc1ccc(C(F)(F)F)cc1C(=O)NCC(=O)N[C@H]1CCCC[C@H]1CS(=O)(=O)c1ccc(SC)cc1
InChIInChI=1S/C27H33F3N4O5S2/c1-3-31-26(37)34-23-13-8-18(27(28,29)30)14-21(23)25(36)32-15-24(35)33-22-7-5-4-6-17(22)16-41(38,39)20-11-9-19(40-2)10-12-20/h8-14,17,22H,3-7,15-16H2,1-2H3,(H,32,36)(H,33,35)(H2,31,34,37)/t17-,22-/m0/s1
InChIKeyXUBJVNAJFOTKCB-JTSKRJEESA-N
MW614.71 g/mol
LogP4.45
Rot. Bonds10

About 2-(ethylcarbamoylamino)-N-[2-[[(1S,2R)-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide

2-(ethylcarbamoylamino)-N-[2-[[(1S,2R)-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide (PubChem CID 10175423) has the molecular formula C27H33F3N4O5S2 and a molecular weight of 614.71 g/mol. Its IUPAC name is 2-(ethylcarbamoylamino)-N-[2-[[(1S,2R)-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-(ethylcarbamoylamino)-N-[2-[[(1S,2R)-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide
PubChem CID10175423
Molecular FormulaC27H33F3N4O5S2
Molecular Weight614.71 g/mol
Exact Mass614.18
IUPAC Name2-(ethylcarbamoylamino)-N-[2-[[(1S,2R)-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide
SMILESCCNC(=O)Nc1ccc(C(F)(F)F)cc1C(=O)NCC(=O)N[C@H]1CCCC[C@H]1CS(=O)(=O)c1ccc(SC)cc1
InChIInChI=1S/C27H33F3N4O5S2/c1-3-31-26(37)34-23-13-8-18(27(28,29)30)14-21(23)25(36)32-15-24(35)33-22-7-5-4-6-17(22)16-41(38,39)20-11-9-19(40-2)10-12-20/h8-14,17,22H,3-7,15-16H2,1-2H3,(H,32,36)(H,33,35)(H2,31,34,37)/t17-,22-/m0/s1
InChIKeyXUBJVNAJFOTKCB-JTSKRJEESA-N
XLogP4.45
TPSA133.47 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.71
LogP ≤ 54.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

2-(cyclohexanecarbonylamino)-N-[2-oxo-2-[[(1S,2R)-2-[(4-sulfamoylbenzoyl)amino]cyclohexyl]amino]ethyl]-5-(trifluoromethyl)benzamide
CID 24801689
Bms ccr2 22
CID 24801690
2-(3,3-diethylureido)-N-(2-((1S,2R)-2-((4-(methylthio)phenylsulfonyl)methyl)cyclohexylamino)-2-oxoethyl)-5-(trifluoromethyl)benzamide
CID 10129343
tert-butyl 2-(2-((1S,2R)-2-((4-(methylthio)phenylsulfonyl)methyl)cyclohexylamino)-2-oxoethylcarbamoyl)-4-(trifluoromethyl)phenylcarbamate
CID 10153431
2-amino-N-(2-((1S,2R,4R)-4-(isopropyl(methyl)amino)-2-((4-(methylthio)phenylsulfonyl)methyl)cyclohexylamino)-2-oxoethyl)-5-(trifluoromethyl)benzamide
CID 10175425
2-(3-isopropylureido)-N-(2-((1S,2R)-2-((4-(methylthio)phenylsulfonyl)methyl)cyclohexylamino)-2-oxoethyl)-5-(trifluoromethyl)benzamide
CID 10196988
2-amino-N-(2-((1S,2R)-2-((4-(methylthio)phenylsulfonyl)methyl)cyclohexylamino)-2-oxoethyl)-5-(trifluoromethyl)benzamide
CID 10239671
2-(3-cyclopentylureido)-N-(2-((1S,2R)-2-((4-(methylthio)phenylsulfonyl)methyl)cyclohexylamino)-2-oxoethyl)-5-(trifluoromethyl)benzamide
CID 10240278
2-(3,3-dimethylureido)-N-(2-((1S,2R)-2-((4-(methylthio)phenylsulfonyl)methyl)cyclohexylamino)-2-oxoethyl)-5-(trifluoromethyl)benzamide
CID 10312346
2-(methylcarbamoylamino)-N-[2-[[4-[(4-methylsulfanylphenyl)methylamino]-1-propylpiperidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide
CID 22143112
(+/-)-2-amino-N-(2-(4-(4-(ethylthio)benzylamino)piperidin-3-ylamino)-2-oxoethyl)-5-(trifluoromethyl)benzamide
CID 22143308
N-[2-[[2-[[4-[(4-methylsulfanylphenyl)methylamino]-1-propylpiperidin-3-yl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide
CID 22143346

Frequently Asked Questions

What is the IUPAC name of 2-(ethylcarbamoylamino)-N-[2-[[(1S,2R)-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide?
The IUPAC name of 2-(ethylcarbamoylamino)-N-[2-[[(1S,2R)-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide (CID 10175423) is 2-(ethylcarbamoylamino)-N-[2-[[(1S,2R)-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-(ethylcarbamoylamino)-N-[2-[[(1S,2R)-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide?
The canonical SMILES for 2-(ethylcarbamoylamino)-N-[2-[[(1S,2R)-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide is CCNC(=O)Nc1ccc(C(F)(F)F)cc1C(=O)NCC(=O)N[C@H]1CCCC[C@H]1CS(=O)(=O)c1ccc(SC)cc1.
What is the InChIKey of 2-(ethylcarbamoylamino)-N-[2-[[(1S,2R)-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide?
The InChIKey is XUBJVNAJFOTKCB-JTSKRJEESA-N. The full InChI is InChI=1S/C27H33F3N4O5S2/c1-3-31-26(37)34-23-13-8-18(27(28,29)30)14-21(23)25(36)32-15-24(35)33-22-7-5-4-6-17(22)16-41(38,39)20-11-9-19(40-2)10-12-20/h8-14,17,22H,3-7,15-16H2,1-2H3,(H,32,36)(H,33,35)(H2,31,34,37)/t17-,22-/m0/s1.
What are the key properties of 2-(ethylcarbamoylamino)-N-[2-[[(1S,2R)-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide?
2-(ethylcarbamoylamino)-N-[2-[[(1S,2R)-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide has a molecular weight of 614.71 g/mol, XLogP of 4.45, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethylcarbamoylamino)-N-[2-[[(1S,2R)-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 10175423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).