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

C25H28F6N2O6S2 — CID 22574476

IUPAC[4-[[benzyl-[[3,5-bis(trifluoromethyl)benzoyl]sulfamoyl]amino]methyl]cyclohexyl]methyl methanesulfonate
SMILESCS(=O)(=O)OCC1CCC(CN(Cc2ccccc2)S(=O)(=O)NC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C25H28F6N2O6S2/c1-40(35,36)39-16-19-9-7-18(8-10-19)15-33(14-17-5-3-2-4-6-17)41(37,38)32-23(34)20-11-21(24(26,27)28)13-22(12-20)25(29,30)31/h2-6,11-13,18-19H,7-10,14-16H2,1H3,(H,32,34)
InChIKeyGSBWFMWXFNYODS-UHFFFAOYSA-N
MW630.63 g/mol
LogP4.98
Rot. Bonds10

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

[4-[[benzyl-[[3,5-bis(trifluoromethyl)benzoyl]sulfamoyl]amino]methyl]cyclohexyl]methyl methanesulfonate (PubChem CID 22574476) has the molecular formula C25H28F6N2O6S2 and a molecular weight of 630.63 g/mol. Its IUPAC name is [4-[[benzyl-[[3,5-bis(trifluoromethyl)benzoyl]sulfamoyl]amino]methyl]cyclohexyl]methyl methanesulfonate.

Molecular Properties

Compound Name[4-[[benzyl-[[3,5-bis(trifluoromethyl)benzoyl]sulfamoyl]amino]methyl]cyclohexyl]methyl methanesulfonate
PubChem CID22574476
Molecular FormulaC25H28F6N2O6S2
Molecular Weight630.63 g/mol
Exact Mass630.13
IUPAC Name[4-[[benzyl-[[3,5-bis(trifluoromethyl)benzoyl]sulfamoyl]amino]methyl]cyclohexyl]methyl methanesulfonate
SMILESCS(=O)(=O)OCC1CCC(CN(Cc2ccccc2)S(=O)(=O)NC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C25H28F6N2O6S2/c1-40(35,36)39-16-19-9-7-18(8-10-19)15-33(14-17-5-3-2-4-6-17)41(37,38)32-23(34)20-11-21(24(26,27)28)13-22(12-20)25(29,30)31/h2-6,11-13,18-19H,7-10,14-16H2,1H3,(H,32,34)
InChIKeyGSBWFMWXFNYODS-UHFFFAOYSA-N
XLogP4.98
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500630.63
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[[benzyl-[[3,5-bis(trifluoromethyl)benzoyl]sulfamoyl]amino]methyl]cyclohexyl]methyl methanesulfonate?
The IUPAC name of [4-[[benzyl-[[3,5-bis(trifluoromethyl)benzoyl]sulfamoyl]amino]methyl]cyclohexyl]methyl methanesulfonate (CID 22574476) is [4-[[benzyl-[[3,5-bis(trifluoromethyl)benzoyl]sulfamoyl]amino]methyl]cyclohexyl]methyl methanesulfonate.
What is the SMILES notation for [4-[[benzyl-[[3,5-bis(trifluoromethyl)benzoyl]sulfamoyl]amino]methyl]cyclohexyl]methyl methanesulfonate?
The canonical SMILES for [4-[[benzyl-[[3,5-bis(trifluoromethyl)benzoyl]sulfamoyl]amino]methyl]cyclohexyl]methyl methanesulfonate is CS(=O)(=O)OCC1CCC(CN(Cc2ccccc2)S(=O)(=O)NC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1.
What is the InChIKey of [4-[[benzyl-[[3,5-bis(trifluoromethyl)benzoyl]sulfamoyl]amino]methyl]cyclohexyl]methyl methanesulfonate?
The InChIKey is GSBWFMWXFNYODS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F6N2O6S2/c1-40(35,36)39-16-19-9-7-18(8-10-19)15-33(14-17-5-3-2-4-6-17)41(37,38)32-23(34)20-11-21(24(26,27)28)13-22(12-20)25(29,30)31/h2-6,11-13,18-19H,7-10,14-16H2,1H3,(H,32,34).
What are the key properties of [4-[[benzyl-[[3,5-bis(trifluoromethyl)benzoyl]sulfamoyl]amino]methyl]cyclohexyl]methyl methanesulfonate?
[4-[[benzyl-[[3,5-bis(trifluoromethyl)benzoyl]sulfamoyl]amino]methyl]cyclohexyl]methyl methanesulfonate has a molecular weight of 630.63 g/mol, XLogP of 4.98, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[benzyl-[[3,5-bis(trifluoromethyl)benzoyl]sulfamoyl]amino]methyl]cyclohexyl]methyl methanesulfonate is sourced from PubChem (CID 22574476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).