2-methyl-N-[4-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]cyclohexyl]propane-2-sulfonamide

C19H29F3N2O2S — CID 70939028

IUPAC2-methyl-N-[4-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]cyclohexyl]propane-2-sulfonamide
SMILESCC(C)(C)S(=O)(=O)NC1CCC(CNCc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C19H29F3N2O2S/c1-18(2,3)27(25,26)24-17-10-6-15(7-11-17)13-23-12-14-4-8-16(9-5-14)19(20,21)22/h4-5,8-9,15,17,23-24H,6-7,10-13H2,1-3H3
InChIKeyUMWWCYLZKSZOSW-UHFFFAOYSA-N
MW406.51 g/mol
LogP4.07
Rot. Bonds6

About 2-methyl-N-[4-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]cyclohexyl]propane-2-sulfonamide

2-methyl-N-[4-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]cyclohexyl]propane-2-sulfonamide (PubChem CID 70939028) has the molecular formula C19H29F3N2O2S and a molecular weight of 406.51 g/mol. Its IUPAC name is 2-methyl-N-[4-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]cyclohexyl]propane-2-sulfonamide.

Molecular Properties

Compound Name2-methyl-N-[4-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]cyclohexyl]propane-2-sulfonamide
PubChem CID70939028
Molecular FormulaC19H29F3N2O2S
Molecular Weight406.51 g/mol
Exact Mass406.19
IUPAC Name2-methyl-N-[4-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]cyclohexyl]propane-2-sulfonamide
SMILESCC(C)(C)S(=O)(=O)NC1CCC(CNCc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C19H29F3N2O2S/c1-18(2,3)27(25,26)24-17-10-6-15(7-11-17)13-23-12-14-4-8-16(9-5-14)19(20,21)22/h4-5,8-9,15,17,23-24H,6-7,10-13H2,1-3H3
InChIKeyUMWWCYLZKSZOSW-UHFFFAOYSA-N
XLogP4.07
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[4-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]cyclohexyl]propane-2-sulfonamide?
The IUPAC name of 2-methyl-N-[4-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]cyclohexyl]propane-2-sulfonamide (CID 70939028) is 2-methyl-N-[4-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]cyclohexyl]propane-2-sulfonamide.
What is the SMILES notation for 2-methyl-N-[4-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]cyclohexyl]propane-2-sulfonamide?
The canonical SMILES for 2-methyl-N-[4-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]cyclohexyl]propane-2-sulfonamide is CC(C)(C)S(=O)(=O)NC1CCC(CNCc2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of 2-methyl-N-[4-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]cyclohexyl]propane-2-sulfonamide?
The InChIKey is UMWWCYLZKSZOSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29F3N2O2S/c1-18(2,3)27(25,26)24-17-10-6-15(7-11-17)13-23-12-14-4-8-16(9-5-14)19(20,21)22/h4-5,8-9,15,17,23-24H,6-7,10-13H2,1-3H3.
What are the key properties of 2-methyl-N-[4-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]cyclohexyl]propane-2-sulfonamide?
2-methyl-N-[4-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]cyclohexyl]propane-2-sulfonamide has a molecular weight of 406.51 g/mol, XLogP of 4.07, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[4-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]cyclohexyl]propane-2-sulfonamide is sourced from PubChem (CID 70939028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).