N-[[4-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]methyl]propane-2-sulfonamide

C15H23F3N4O2S — CID 59231096

IUPACN-[[4-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]methyl]propane-2-sulfonamide
SMILESCC(C)S(=O)(=O)NCC1CCC(Nc2cc(C(F)(F)F)ncn2)CC1
InChIInChI=1S/C15H23F3N4O2S/c1-10(2)25(23,24)21-8-11-3-5-12(6-4-11)22-14-7-13(15(16,17)18)19-9-20-14/h7,9-12,21H,3-6,8H2,1-2H3,(H,19,20,22)
InChIKeyLNMHWBDEABMBEX-UHFFFAOYSA-N
MW380.44 g/mol
LogP2.79
Rot. Bonds6

About N-[[4-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]methyl]propane-2-sulfonamide

N-[[4-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]methyl]propane-2-sulfonamide (PubChem CID 59231096) has the molecular formula C15H23F3N4O2S and a molecular weight of 380.44 g/mol. Its IUPAC name is N-[[4-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]methyl]propane-2-sulfonamide.

Molecular Properties

Compound NameN-[[4-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]methyl]propane-2-sulfonamide
PubChem CID59231096
Molecular FormulaC15H23F3N4O2S
Molecular Weight380.44 g/mol
Exact Mass380.15
IUPAC NameN-[[4-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]methyl]propane-2-sulfonamide
SMILESCC(C)S(=O)(=O)NCC1CCC(Nc2cc(C(F)(F)F)ncn2)CC1
InChIInChI=1S/C15H23F3N4O2S/c1-10(2)25(23,24)21-8-11-3-5-12(6-4-11)22-14-7-13(15(16,17)18)19-9-20-14/h7,9-12,21H,3-6,8H2,1-2H3,(H,19,20,22)
InChIKeyLNMHWBDEABMBEX-UHFFFAOYSA-N
XLogP2.79
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]methyl]propane-2-sulfonamide?
The IUPAC name of N-[[4-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]methyl]propane-2-sulfonamide (CID 59231096) is N-[[4-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]methyl]propane-2-sulfonamide.
What is the SMILES notation for N-[[4-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]methyl]propane-2-sulfonamide?
The canonical SMILES for N-[[4-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]methyl]propane-2-sulfonamide is CC(C)S(=O)(=O)NCC1CCC(Nc2cc(C(F)(F)F)ncn2)CC1.
What is the InChIKey of N-[[4-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]methyl]propane-2-sulfonamide?
The InChIKey is LNMHWBDEABMBEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23F3N4O2S/c1-10(2)25(23,24)21-8-11-3-5-12(6-4-11)22-14-7-13(15(16,17)18)19-9-20-14/h7,9-12,21H,3-6,8H2,1-2H3,(H,19,20,22).
What are the key properties of N-[[4-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]methyl]propane-2-sulfonamide?
N-[[4-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]methyl]propane-2-sulfonamide has a molecular weight of 380.44 g/mol, XLogP of 2.79, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]methyl]propane-2-sulfonamide is sourced from PubChem (CID 59231096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).