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

C27H33F3N4O5S2 — CID 10312346

IUPAC2-(dimethylcarbamoylamino)-N-[2-[[(1S,2R)-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide
SMILESCSc1ccc(S(=O)(=O)C[C@@H]2CCCC[C@@H]2NC(=O)CNC(=O)c2cc(C(F)(F)F)ccc2NC(=O)N(C)C)cc1
InChIInChI=1S/C27H33F3N4O5S2/c1-34(2)26(37)33-23-13-8-18(27(28,29)30)14-21(23)25(36)31-15-24(35)32-22-7-5-4-6-17(22)16-41(38,39)20-11-9-19(40-3)10-12-20/h8-14,17,22H,4-7,15-16H2,1-3H3,(H,31,36)(H,32,35)(H,33,37)/t17-,22-/m0/s1
InChIKeyIJCRJKKXFRMQMS-JTSKRJEESA-N
MW614.71 g/mol
LogP4.40
Rot. Bonds9

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

2-(dimethylcarbamoylamino)-N-[2-[[(1S,2R)-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide (PubChem CID 10312346) has the molecular formula C27H33F3N4O5S2 and a molecular weight of 614.71 g/mol. Its IUPAC name is 2-(dimethylcarbamoylamino)-N-[2-[[(1S,2R)-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-(dimethylcarbamoylamino)-N-[2-[[(1S,2R)-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide
PubChem CID10312346
Molecular FormulaC27H33F3N4O5S2
Molecular Weight614.71 g/mol
Exact Mass614.18
IUPAC Name2-(dimethylcarbamoylamino)-N-[2-[[(1S,2R)-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide
SMILESCSc1ccc(S(=O)(=O)C[C@@H]2CCCC[C@@H]2NC(=O)CNC(=O)c2cc(C(F)(F)F)ccc2NC(=O)N(C)C)cc1
InChIInChI=1S/C27H33F3N4O5S2/c1-34(2)26(37)33-23-13-8-18(27(28,29)30)14-21(23)25(36)31-15-24(35)32-22-7-5-4-6-17(22)16-41(38,39)20-11-9-19(40-3)10-12-20/h8-14,17,22H,4-7,15-16H2,1-3H3,(H,31,36)(H,32,35)(H,33,37)/t17-,22-/m0/s1
InChIKeyIJCRJKKXFRMQMS-JTSKRJEESA-N
XLogP4.40
TPSA124.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.71
LogP ≤ 54.40
H-Bond Donors ≤ 53
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-(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-(methylcarbamoylamino)-N-[2-[[4-[(4-methylsulfanylphenyl)methylamino]-1-propylpiperidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide
CID 22143112
2-amino-N-[2-[[1-butyl-4-[(4-methylsulfanylphenyl)methylamino]piperidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide
CID 22143294
(+/-)-2-amino-N-(2-(4-(4-(ethylthio)benzylamino)piperidin-3-ylamino)-2-oxoethyl)-5-(trifluoromethyl)benzamide
CID 22143308

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylcarbamoylamino)-N-[2-[[(1S,2R)-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide?
The IUPAC name of 2-(dimethylcarbamoylamino)-N-[2-[[(1S,2R)-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide (CID 10312346) is 2-(dimethylcarbamoylamino)-N-[2-[[(1S,2R)-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-(dimethylcarbamoylamino)-N-[2-[[(1S,2R)-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide?
The canonical SMILES for 2-(dimethylcarbamoylamino)-N-[2-[[(1S,2R)-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]-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)N(C)C)cc1.
What is the InChIKey of 2-(dimethylcarbamoylamino)-N-[2-[[(1S,2R)-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide?
The InChIKey is IJCRJKKXFRMQMS-JTSKRJEESA-N. The full InChI is InChI=1S/C27H33F3N4O5S2/c1-34(2)26(37)33-23-13-8-18(27(28,29)30)14-21(23)25(36)31-15-24(35)32-22-7-5-4-6-17(22)16-41(38,39)20-11-9-19(40-3)10-12-20/h8-14,17,22H,4-7,15-16H2,1-3H3,(H,31,36)(H,32,35)(H,33,37)/t17-,22-/m0/s1.
What are the key properties of 2-(dimethylcarbamoylamino)-N-[2-[[(1S,2R)-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide?
2-(dimethylcarbamoylamino)-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 4.40, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylcarbamoylamino)-N-[2-[[(1S,2R)-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 10312346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).