methyl N-benzyl-N-[4-[[[benzyl-[3,5-bis(trifluoromethyl)benzoyl]sulfamoyl]amino]methyl]cyclohexyl]carbamate

C32H33F6N3O5S — CID 90919545

IUPACmethyl N-benzyl-N-[4-[[[benzyl-[3,5-bis(trifluoromethyl)benzoyl]sulfamoyl]amino]methyl]cyclohexyl]carbamate
SMILESCOC(=O)N(Cc1ccccc1)C1CCC(CNS(=O)(=O)N(Cc2ccccc2)C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C32H33F6N3O5S/c1-46-30(43)40(20-23-8-4-2-5-9-23)28-14-12-22(13-15-28)19-39-47(44,45)41(21-24-10-6-3-7-11-24)29(42)25-16-26(31(33,34)35)18-27(17-25)32(36,37)38/h2-11,16-18,22,28,39H,12-15,19-21H2,1H3
InChIKeyDOEQZRQKWYJULN-UHFFFAOYSA-N
MW685.69 g/mol
LogP7.03
Rot. Bonds10

About methyl N-benzyl-N-[4-[[[benzyl-[3,5-bis(trifluoromethyl)benzoyl]sulfamoyl]amino]methyl]cyclohexyl]carbamate

methyl N-benzyl-N-[4-[[[benzyl-[3,5-bis(trifluoromethyl)benzoyl]sulfamoyl]amino]methyl]cyclohexyl]carbamate (PubChem CID 90919545) has the molecular formula C32H33F6N3O5S and a molecular weight of 685.69 g/mol. Its IUPAC name is methyl N-benzyl-N-[4-[[[benzyl-[3,5-bis(trifluoromethyl)benzoyl]sulfamoyl]amino]methyl]cyclohexyl]carbamate.

Molecular Properties

Compound Namemethyl N-benzyl-N-[4-[[[benzyl-[3,5-bis(trifluoromethyl)benzoyl]sulfamoyl]amino]methyl]cyclohexyl]carbamate
PubChem CID90919545
Molecular FormulaC32H33F6N3O5S
Molecular Weight685.69 g/mol
Exact Mass685.20
IUPAC Namemethyl N-benzyl-N-[4-[[[benzyl-[3,5-bis(trifluoromethyl)benzoyl]sulfamoyl]amino]methyl]cyclohexyl]carbamate
SMILESCOC(=O)N(Cc1ccccc1)C1CCC(CNS(=O)(=O)N(Cc2ccccc2)C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C32H33F6N3O5S/c1-46-30(43)40(20-23-8-4-2-5-9-23)28-14-12-22(13-15-28)19-39-47(44,45)41(21-24-10-6-3-7-11-24)29(42)25-16-26(31(33,34)35)18-27(17-25)32(36,37)38/h2-11,16-18,22,28,39H,12-15,19-21H2,1H3
InChIKeyDOEQZRQKWYJULN-UHFFFAOYSA-N
XLogP7.03
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.69
LogP ≤ 57.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl N-benzyl-N-[4-[[[benzyl-[3,5-bis(trifluoromethyl)benzoyl]sulfamoyl]amino]methyl]cyclohexyl]carbamate?
The IUPAC name of methyl N-benzyl-N-[4-[[[benzyl-[3,5-bis(trifluoromethyl)benzoyl]sulfamoyl]amino]methyl]cyclohexyl]carbamate (CID 90919545) is methyl N-benzyl-N-[4-[[[benzyl-[3,5-bis(trifluoromethyl)benzoyl]sulfamoyl]amino]methyl]cyclohexyl]carbamate.
What is the SMILES notation for methyl N-benzyl-N-[4-[[[benzyl-[3,5-bis(trifluoromethyl)benzoyl]sulfamoyl]amino]methyl]cyclohexyl]carbamate?
The canonical SMILES for methyl N-benzyl-N-[4-[[[benzyl-[3,5-bis(trifluoromethyl)benzoyl]sulfamoyl]amino]methyl]cyclohexyl]carbamate is COC(=O)N(Cc1ccccc1)C1CCC(CNS(=O)(=O)N(Cc2ccccc2)C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1.
What is the InChIKey of methyl N-benzyl-N-[4-[[[benzyl-[3,5-bis(trifluoromethyl)benzoyl]sulfamoyl]amino]methyl]cyclohexyl]carbamate?
The InChIKey is DOEQZRQKWYJULN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33F6N3O5S/c1-46-30(43)40(20-23-8-4-2-5-9-23)28-14-12-22(13-15-28)19-39-47(44,45)41(21-24-10-6-3-7-11-24)29(42)25-16-26(31(33,34)35)18-27(17-25)32(36,37)38/h2-11,16-18,22,28,39H,12-15,19-21H2,1H3.
What are the key properties of methyl N-benzyl-N-[4-[[[benzyl-[3,5-bis(trifluoromethyl)benzoyl]sulfamoyl]amino]methyl]cyclohexyl]carbamate?
methyl N-benzyl-N-[4-[[[benzyl-[3,5-bis(trifluoromethyl)benzoyl]sulfamoyl]amino]methyl]cyclohexyl]carbamate has a molecular weight of 685.69 g/mol, XLogP of 7.03, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-benzyl-N-[4-[[[benzyl-[3,5-bis(trifluoromethyl)benzoyl]sulfamoyl]amino]methyl]cyclohexyl]carbamate is sourced from PubChem (CID 90919545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).