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

C29H37F3N4O5S2 — CID 10129343

IUPAC2-(diethylcarbamoylamino)-N-[2-[[(1S,2R)-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide
SMILESCCN(CC)C(=O)Nc1ccc(C(F)(F)F)cc1C(=O)NCC(=O)N[C@H]1CCCC[C@H]1CS(=O)(=O)c1ccc(SC)cc1
InChIInChI=1S/C29H37F3N4O5S2/c1-4-36(5-2)28(39)35-25-15-10-20(29(30,31)32)16-23(25)27(38)33-17-26(37)34-24-9-7-6-8-19(24)18-43(40,41)22-13-11-21(42-3)12-14-22/h10-16,19,24H,4-9,17-18H2,1-3H3,(H,33,38)(H,34,37)(H,35,39)/t19-,24-/m0/s1
InChIKeyLHNBMUDCLLPILK-CYFREDJKSA-N
MW642.77 g/mol
LogP5.18
Rot. Bonds11

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

2-(diethylcarbamoylamino)-N-[2-[[(1S,2R)-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide (PubChem CID 10129343) has the molecular formula C29H37F3N4O5S2 and a molecular weight of 642.77 g/mol. Its IUPAC name is 2-(diethylcarbamoylamino)-N-[2-[[(1S,2R)-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-(diethylcarbamoylamino)-N-[2-[[(1S,2R)-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide
PubChem CID10129343
Molecular FormulaC29H37F3N4O5S2
Molecular Weight642.77 g/mol
Exact Mass642.22
IUPAC Name2-(diethylcarbamoylamino)-N-[2-[[(1S,2R)-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide
SMILESCCN(CC)C(=O)Nc1ccc(C(F)(F)F)cc1C(=O)NCC(=O)N[C@H]1CCCC[C@H]1CS(=O)(=O)c1ccc(SC)cc1
InChIInChI=1S/C29H37F3N4O5S2/c1-4-36(5-2)28(39)35-25-15-10-20(29(30,31)32)16-23(25)27(38)33-17-26(37)34-24-9-7-6-8-19(24)18-43(40,41)22-13-11-21(42-3)12-14-22/h10-16,19,24H,4-9,17-18H2,1-3H3,(H,33,38)(H,34,37)(H,35,39)/t19-,24-/m0/s1
InChIKeyLHNBMUDCLLPILK-CYFREDJKSA-N
XLogP5.18
TPSA124.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.77
LogP ≤ 55.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(diethylcarbamoylamino)-N-[2-[[(1S,2R)-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide?
The IUPAC name of 2-(diethylcarbamoylamino)-N-[2-[[(1S,2R)-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide (CID 10129343) is 2-(diethylcarbamoylamino)-N-[2-[[(1S,2R)-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-(diethylcarbamoylamino)-N-[2-[[(1S,2R)-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide?
The canonical SMILES for 2-(diethylcarbamoylamino)-N-[2-[[(1S,2R)-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide is CCN(CC)C(=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-(diethylcarbamoylamino)-N-[2-[[(1S,2R)-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide?
The InChIKey is LHNBMUDCLLPILK-CYFREDJKSA-N. The full InChI is InChI=1S/C29H37F3N4O5S2/c1-4-36(5-2)28(39)35-25-15-10-20(29(30,31)32)16-23(25)27(38)33-17-26(37)34-24-9-7-6-8-19(24)18-43(40,41)22-13-11-21(42-3)12-14-22/h10-16,19,24H,4-9,17-18H2,1-3H3,(H,33,38)(H,34,37)(H,35,39)/t19-,24-/m0/s1.
What are the key properties of 2-(diethylcarbamoylamino)-N-[2-[[(1S,2R)-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide?
2-(diethylcarbamoylamino)-N-[2-[[(1S,2R)-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide has a molecular weight of 642.77 g/mol, XLogP of 5.18, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylcarbamoylamino)-N-[2-[[(1S,2R)-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 10129343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).