methyl N-[4-[[[3,5-bis(trifluoromethyl)benzoyl]sulfamoyl-ethylamino]methyl]cyclohexyl]-N-phenylcarbamate

C26H29F6N3O5S — CID 91458506

IUPACmethyl N-[4-[[[3,5-bis(trifluoromethyl)benzoyl]sulfamoyl-ethylamino]methyl]cyclohexyl]-N-phenylcarbamate
SMILESCCN(CC1CCC(N(C(=O)OC)c2ccccc2)CC1)S(=O)(=O)NC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C26H29F6N3O5S/c1-3-34(16-17-9-11-22(12-10-17)35(24(37)40-2)21-7-5-4-6-8-21)41(38,39)33-23(36)18-13-19(25(27,28)29)15-20(14-18)26(30,31)32/h4-8,13-15,17,22H,3,9-12,16H2,1-2H3,(H,33,36)
InChIKeyZRTPWAYIPNAJBT-UHFFFAOYSA-N
MW609.59 g/mol
LogP5.85
Rot. Bonds8

About methyl N-[4-[[[3,5-bis(trifluoromethyl)benzoyl]sulfamoyl-ethylamino]methyl]cyclohexyl]-N-phenylcarbamate

methyl N-[4-[[[3,5-bis(trifluoromethyl)benzoyl]sulfamoyl-ethylamino]methyl]cyclohexyl]-N-phenylcarbamate (PubChem CID 91458506) has the molecular formula C26H29F6N3O5S and a molecular weight of 609.59 g/mol. Its IUPAC name is methyl N-[4-[[[3,5-bis(trifluoromethyl)benzoyl]sulfamoyl-ethylamino]methyl]cyclohexyl]-N-phenylcarbamate.

Molecular Properties

Compound Namemethyl N-[4-[[[3,5-bis(trifluoromethyl)benzoyl]sulfamoyl-ethylamino]methyl]cyclohexyl]-N-phenylcarbamate
PubChem CID91458506
Molecular FormulaC26H29F6N3O5S
Molecular Weight609.59 g/mol
Exact Mass609.17
IUPAC Namemethyl N-[4-[[[3,5-bis(trifluoromethyl)benzoyl]sulfamoyl-ethylamino]methyl]cyclohexyl]-N-phenylcarbamate
SMILESCCN(CC1CCC(N(C(=O)OC)c2ccccc2)CC1)S(=O)(=O)NC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C26H29F6N3O5S/c1-3-34(16-17-9-11-22(12-10-17)35(24(37)40-2)21-7-5-4-6-8-21)41(38,39)33-23(36)18-13-19(25(27,28)29)15-20(14-18)26(30,31)32/h4-8,13-15,17,22H,3,9-12,16H2,1-2H3,(H,33,36)
InChIKeyZRTPWAYIPNAJBT-UHFFFAOYSA-N
XLogP5.85
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.59
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[benzyl-[(4-methylcyclohexyl)methyl]sulfamoyl]-3,5-bis(trifluoromethyl)benzamide
CID 91438762
[4-[[benzyl-[[3,5-bis(trifluoromethyl)benzoyl]sulfamoyl]amino]methyl]cyclohexyl]methyl methanesulfonate
CID 22574476
methyl N-benzyl-N-[4-[[[benzyl-[3,5-bis(trifluoromethyl)benzoyl]sulfamoyl]amino]methyl]cyclohexyl]carbamate
CID 90919545
[6-[[benzyl-[[3,5-bis(trifluoromethyl)benzoyl]sulfamoyl]amino]methyl]spiro[2.5]octan-2-yl] N-(2-phenylethyl)carbamate
CID 163724391
methyl 2-[[[3,5-bis(trifluoromethyl)benzoyl]amino]methyl]cyclohexane-1-carboxylate
CID 108767618
N'-(2-cyclohexylacetyl)-3,5-bis(trifluoromethyl)benzohydrazide
CID 3977040
benzyl N-(4-methylcyclohexyl)-N-phenylcarbamate
CID 71093991
2-[cyclopropylmethyl(ethyl)sulfamoyl]benzoic acid
CID 63955952
3-[cyclopropylmethyl(ethyl)amino]benzoic acid
CID 102823020
2-bromo-5-[cyclopropylmethyl(ethyl)sulfamoyl]benzoic acid
CID 63954323
chloro N-cyclopropyl-N-phenylcarbamate
CID 174185498
N-[ethyl(phenyl)sulfamoyl]-1-[3-(trifluoromethyl)phenyl]triazole-4-carboxamide
CID 155950022

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[[[3,5-bis(trifluoromethyl)benzoyl]sulfamoyl-ethylamino]methyl]cyclohexyl]-N-phenylcarbamate?
The IUPAC name of methyl N-[4-[[[3,5-bis(trifluoromethyl)benzoyl]sulfamoyl-ethylamino]methyl]cyclohexyl]-N-phenylcarbamate (CID 91458506) is methyl N-[4-[[[3,5-bis(trifluoromethyl)benzoyl]sulfamoyl-ethylamino]methyl]cyclohexyl]-N-phenylcarbamate.
What is the SMILES notation for methyl N-[4-[[[3,5-bis(trifluoromethyl)benzoyl]sulfamoyl-ethylamino]methyl]cyclohexyl]-N-phenylcarbamate?
The canonical SMILES for methyl N-[4-[[[3,5-bis(trifluoromethyl)benzoyl]sulfamoyl-ethylamino]methyl]cyclohexyl]-N-phenylcarbamate is CCN(CC1CCC(N(C(=O)OC)c2ccccc2)CC1)S(=O)(=O)NC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of methyl N-[4-[[[3,5-bis(trifluoromethyl)benzoyl]sulfamoyl-ethylamino]methyl]cyclohexyl]-N-phenylcarbamate?
The InChIKey is ZRTPWAYIPNAJBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F6N3O5S/c1-3-34(16-17-9-11-22(12-10-17)35(24(37)40-2)21-7-5-4-6-8-21)41(38,39)33-23(36)18-13-19(25(27,28)29)15-20(14-18)26(30,31)32/h4-8,13-15,17,22H,3,9-12,16H2,1-2H3,(H,33,36).
What are the key properties of methyl N-[4-[[[3,5-bis(trifluoromethyl)benzoyl]sulfamoyl-ethylamino]methyl]cyclohexyl]-N-phenylcarbamate?
methyl N-[4-[[[3,5-bis(trifluoromethyl)benzoyl]sulfamoyl-ethylamino]methyl]cyclohexyl]-N-phenylcarbamate has a molecular weight of 609.59 g/mol, XLogP of 5.85, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[[[3,5-bis(trifluoromethyl)benzoyl]sulfamoyl-ethylamino]methyl]cyclohexyl]-N-phenylcarbamate is sourced from PubChem (CID 91458506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).