[(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 3-[benzyl-[3-(trifluoromethyl)phenyl]sulfamoyl]benzoate

C31H32F3N3O6S — CID 98418982

IUPAC[(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 3-[benzyl-[3-(trifluoromethyl)phenyl]sulfamoyl]benzoate
SMILESC[C@H](OC(=O)c1cccc(S(=O)(=O)N(Cc2ccccc2)c2cccc(C(F)(F)F)c2)c1)C(=O)NC(=O)NC1CCCCC1
InChIInChI=1S/C31H32F3N3O6S/c1-21(28(38)36-30(40)35-25-14-6-3-7-15-25)43-29(39)23-12-8-17-27(18-23)44(41,42)37(20-22-10-4-2-5-11-22)26-16-9-13-24(19-26)31(32,33)34/h2,4-5,8-13,16-19,21,25H,3,6-7,14-15,20H2,1H3,(H2,35,36,38,40)/t21-/m0/s1
InChIKeyFUERRJUJSSZPFM-NRFANRHFSA-N
MW631.67 g/mol
LogP5.80
Rot. Bonds9

About [(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 3-[benzyl-[3-(trifluoromethyl)phenyl]sulfamoyl]benzoate

[(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 3-[benzyl-[3-(trifluoromethyl)phenyl]sulfamoyl]benzoate (PubChem CID 98418982) has the molecular formula C31H32F3N3O6S and a molecular weight of 631.67 g/mol. Its IUPAC name is [(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 3-[benzyl-[3-(trifluoromethyl)phenyl]sulfamoyl]benzoate.

Molecular Properties

Compound Name[(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 3-[benzyl-[3-(trifluoromethyl)phenyl]sulfamoyl]benzoate
PubChem CID98418982
Molecular FormulaC31H32F3N3O6S
Molecular Weight631.67 g/mol
Exact Mass631.20
IUPAC Name[(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 3-[benzyl-[3-(trifluoromethyl)phenyl]sulfamoyl]benzoate
SMILESC[C@H](OC(=O)c1cccc(S(=O)(=O)N(Cc2ccccc2)c2cccc(C(F)(F)F)c2)c1)C(=O)NC(=O)NC1CCCCC1
InChIInChI=1S/C31H32F3N3O6S/c1-21(28(38)36-30(40)35-25-14-6-3-7-15-25)43-29(39)23-12-8-17-27(18-23)44(41,42)37(20-22-10-4-2-5-11-22)26-16-9-13-24(19-26)31(32,33)34/h2,4-5,8-13,16-19,21,25H,3,6-7,14-15,20H2,1H3,(H2,35,36,38,40)/t21-/m0/s1
InChIKeyFUERRJUJSSZPFM-NRFANRHFSA-N
XLogP5.80
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.67
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 3-(trifluoromethyl)benzoate
CID 7506538
[1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 3-[butyl(phenyl)sulfamoyl]benzoate
CID 4841740
2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-benzylamino]-N-cyclohexylbutanamide
CID 132638242
(2R)-2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-benzylamino]-N-cyclohexyl-3-phenylpropanamide
CID 125088044
[(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 3-(methoxymethyl)benzoate
CID 9065157
2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-cyclopentylpropanamide
CID 133196220
[(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 3-(methoxymethyl)benzoate
CID 8998692
3-oxobutan-2-yl 3-[benzyl(phenyl)sulfamoyl]benzoate
CID 18286020
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-[cyclohexyl(methyl)sulfamoyl]benzoate
CID 40972763
2-[benzyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133196587
[(2R)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 3-(prop-2-enylsulfamoyl)benzoate
CID 8987385
2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133177274

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 3-[benzyl-[3-(trifluoromethyl)phenyl]sulfamoyl]benzoate?
The IUPAC name of [(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 3-[benzyl-[3-(trifluoromethyl)phenyl]sulfamoyl]benzoate (CID 98418982) is [(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 3-[benzyl-[3-(trifluoromethyl)phenyl]sulfamoyl]benzoate.
What is the SMILES notation for [(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 3-[benzyl-[3-(trifluoromethyl)phenyl]sulfamoyl]benzoate?
The canonical SMILES for [(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 3-[benzyl-[3-(trifluoromethyl)phenyl]sulfamoyl]benzoate is C[C@H](OC(=O)c1cccc(S(=O)(=O)N(Cc2ccccc2)c2cccc(C(F)(F)F)c2)c1)C(=O)NC(=O)NC1CCCCC1.
What is the InChIKey of [(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 3-[benzyl-[3-(trifluoromethyl)phenyl]sulfamoyl]benzoate?
The InChIKey is FUERRJUJSSZPFM-NRFANRHFSA-N. The full InChI is InChI=1S/C31H32F3N3O6S/c1-21(28(38)36-30(40)35-25-14-6-3-7-15-25)43-29(39)23-12-8-17-27(18-23)44(41,42)37(20-22-10-4-2-5-11-22)26-16-9-13-24(19-26)31(32,33)34/h2,4-5,8-13,16-19,21,25H,3,6-7,14-15,20H2,1H3,(H2,35,36,38,40)/t21-/m0/s1.
What are the key properties of [(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 3-[benzyl-[3-(trifluoromethyl)phenyl]sulfamoyl]benzoate?
[(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 3-[benzyl-[3-(trifluoromethyl)phenyl]sulfamoyl]benzoate has a molecular weight of 631.67 g/mol, XLogP of 5.80, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 3-[benzyl-[3-(trifluoromethyl)phenyl]sulfamoyl]benzoate is sourced from PubChem (CID 98418982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).