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

C28H35F3N4O5S2 — CID 10196988

IUPACN-[2-[[(1S,2R)-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]-2-(propan-2-ylcarbamoylamino)-5-(trifluoromethyl)benzamide
SMILESCSc1ccc(S(=O)(=O)C[C@@H]2CCCC[C@@H]2NC(=O)CNC(=O)c2cc(C(F)(F)F)ccc2NC(=O)NC(C)C)cc1
InChIInChI=1S/C28H35F3N4O5S2/c1-17(2)33-27(38)35-24-13-8-19(28(29,30)31)14-22(24)26(37)32-15-25(36)34-23-7-5-4-6-18(23)16-42(39,40)21-11-9-20(41-3)10-12-21/h8-14,17-18,23H,4-7,15-16H2,1-3H3,(H,32,37)(H,34,36)(H2,33,35,38)/t18-,23-/m0/s1
InChIKeyIKAKBMYWLUXCTP-MBSDFSHPSA-N
MW628.74 g/mol
LogP4.84
Rot. Bonds10

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

N-[2-[[(1S,2R)-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]-2-(propan-2-ylcarbamoylamino)-5-(trifluoromethyl)benzamide (PubChem CID 10196988) has the molecular formula C28H35F3N4O5S2 and a molecular weight of 628.74 g/mol. Its IUPAC name is N-[2-[[(1S,2R)-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]-2-(propan-2-ylcarbamoylamino)-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-[[(1S,2R)-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]-2-(propan-2-ylcarbamoylamino)-5-(trifluoromethyl)benzamide
PubChem CID10196988
Molecular FormulaC28H35F3N4O5S2
Molecular Weight628.74 g/mol
Exact Mass628.20
IUPAC NameN-[2-[[(1S,2R)-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]-2-(propan-2-ylcarbamoylamino)-5-(trifluoromethyl)benzamide
SMILESCSc1ccc(S(=O)(=O)C[C@@H]2CCCC[C@@H]2NC(=O)CNC(=O)c2cc(C(F)(F)F)ccc2NC(=O)NC(C)C)cc1
InChIInChI=1S/C28H35F3N4O5S2/c1-17(2)33-27(38)35-24-13-8-19(28(29,30)31)14-22(24)26(37)32-15-25(36)34-23-7-5-4-6-18(23)16-42(39,40)21-11-9-20(41-3)10-12-21/h8-14,17-18,23H,4-7,15-16H2,1-3H3,(H,32,37)(H,34,36)(H2,33,35,38)/t18-,23-/m0/s1
InChIKeyIKAKBMYWLUXCTP-MBSDFSHPSA-N
XLogP4.84
TPSA133.47 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500628.74
LogP ≤ 54.84
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-(3-ethylureido)-N-(2-((1S,2R)-2-((4-(methylthio)phenylsulfonyl)methyl)cyclohexylamino)-2-oxoethyl)-5-(trifluoromethyl)benzamide
CID 10175423
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-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 N-[2-[[(1S,2R)-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]-2-(propan-2-ylcarbamoylamino)-5-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-[[(1S,2R)-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]-2-(propan-2-ylcarbamoylamino)-5-(trifluoromethyl)benzamide (CID 10196988) is N-[2-[[(1S,2R)-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]-2-(propan-2-ylcarbamoylamino)-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-[[(1S,2R)-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]-2-(propan-2-ylcarbamoylamino)-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-[[(1S,2R)-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]-2-(propan-2-ylcarbamoylamino)-5-(trifluoromethyl)benzamide is CSc1ccc(S(=O)(=O)C[C@@H]2CCCC[C@@H]2NC(=O)CNC(=O)c2cc(C(F)(F)F)ccc2NC(=O)NC(C)C)cc1.
What is the InChIKey of N-[2-[[(1S,2R)-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]-2-(propan-2-ylcarbamoylamino)-5-(trifluoromethyl)benzamide?
The InChIKey is IKAKBMYWLUXCTP-MBSDFSHPSA-N. The full InChI is InChI=1S/C28H35F3N4O5S2/c1-17(2)33-27(38)35-24-13-8-19(28(29,30)31)14-22(24)26(37)32-15-25(36)34-23-7-5-4-6-18(23)16-42(39,40)21-11-9-20(41-3)10-12-21/h8-14,17-18,23H,4-7,15-16H2,1-3H3,(H,32,37)(H,34,36)(H2,33,35,38)/t18-,23-/m0/s1.
What are the key properties of N-[2-[[(1S,2R)-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]-2-(propan-2-ylcarbamoylamino)-5-(trifluoromethyl)benzamide?
N-[2-[[(1S,2R)-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]-2-(propan-2-ylcarbamoylamino)-5-(trifluoromethyl)benzamide has a molecular weight of 628.74 g/mol, XLogP of 4.84, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(1S,2R)-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]-2-(propan-2-ylcarbamoylamino)-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 10196988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).