N-[4-[2-(2,3-difluorophenyl)propyl]-6-[(1-hydroxy-4-methylpentan-2-yl)amino]-1,3,5-triazin-2-yl]methanesulfonamide

C19H27F2N5O3S — CID 174242745

IUPACN-[4-[2-(2,3-difluorophenyl)propyl]-6-[(1-hydroxy-4-methylpentan-2-yl)amino]-1,3,5-triazin-2-yl]methanesulfonamide
SMILESCC(C)CC(CO)Nc1nc(CC(C)c2cccc(F)c2F)nc(NS(C)(=O)=O)n1
InChIInChI=1S/C19H27F2N5O3S/c1-11(2)8-13(10-27)22-18-23-16(24-19(25-18)26-30(4,28)29)9-12(3)14-6-5-7-15(20)17(14)21/h5-7,11-13,27H,8-10H2,1-4H3,(H2,22,23,24,25,26)
InChIKeyUVSCEDOEAWZVGP-UHFFFAOYSA-N
MW443.52 g/mol
LogP2.69
Rot. Bonds10

About N-[4-[2-(2,3-difluorophenyl)propyl]-6-[(1-hydroxy-4-methylpentan-2-yl)amino]-1,3,5-triazin-2-yl]methanesulfonamide

N-[4-[2-(2,3-difluorophenyl)propyl]-6-[(1-hydroxy-4-methylpentan-2-yl)amino]-1,3,5-triazin-2-yl]methanesulfonamide (PubChem CID 174242745) has the molecular formula C19H27F2N5O3S and a molecular weight of 443.52 g/mol. Its IUPAC name is N-[4-[2-(2,3-difluorophenyl)propyl]-6-[(1-hydroxy-4-methylpentan-2-yl)amino]-1,3,5-triazin-2-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[2-(2,3-difluorophenyl)propyl]-6-[(1-hydroxy-4-methylpentan-2-yl)amino]-1,3,5-triazin-2-yl]methanesulfonamide
PubChem CID174242745
Molecular FormulaC19H27F2N5O3S
Molecular Weight443.52 g/mol
Exact Mass443.18
IUPAC NameN-[4-[2-(2,3-difluorophenyl)propyl]-6-[(1-hydroxy-4-methylpentan-2-yl)amino]-1,3,5-triazin-2-yl]methanesulfonamide
SMILESCC(C)CC(CO)Nc1nc(CC(C)c2cccc(F)c2F)nc(NS(C)(=O)=O)n1
InChIInChI=1S/C19H27F2N5O3S/c1-11(2)8-13(10-27)22-18-23-16(24-19(25-18)26-30(4,28)29)9-12(3)14-6-5-7-15(20)17(14)21/h5-7,11-13,27H,8-10H2,1-4H3,(H2,22,23,24,25,26)
InChIKeyUVSCEDOEAWZVGP-UHFFFAOYSA-N
XLogP2.69
TPSA117.10 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.52
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(2,3-difluorophenyl)propyl]-6-[(1-hydroxy-4-methylpentan-2-yl)amino]-1,3,5-triazin-2-yl]methanesulfonamide?
The IUPAC name of N-[4-[2-(2,3-difluorophenyl)propyl]-6-[(1-hydroxy-4-methylpentan-2-yl)amino]-1,3,5-triazin-2-yl]methanesulfonamide (CID 174242745) is N-[4-[2-(2,3-difluorophenyl)propyl]-6-[(1-hydroxy-4-methylpentan-2-yl)amino]-1,3,5-triazin-2-yl]methanesulfonamide.
What is the SMILES notation for N-[4-[2-(2,3-difluorophenyl)propyl]-6-[(1-hydroxy-4-methylpentan-2-yl)amino]-1,3,5-triazin-2-yl]methanesulfonamide?
The canonical SMILES for N-[4-[2-(2,3-difluorophenyl)propyl]-6-[(1-hydroxy-4-methylpentan-2-yl)amino]-1,3,5-triazin-2-yl]methanesulfonamide is CC(C)CC(CO)Nc1nc(CC(C)c2cccc(F)c2F)nc(NS(C)(=O)=O)n1.
What is the InChIKey of N-[4-[2-(2,3-difluorophenyl)propyl]-6-[(1-hydroxy-4-methylpentan-2-yl)amino]-1,3,5-triazin-2-yl]methanesulfonamide?
The InChIKey is UVSCEDOEAWZVGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27F2N5O3S/c1-11(2)8-13(10-27)22-18-23-16(24-19(25-18)26-30(4,28)29)9-12(3)14-6-5-7-15(20)17(14)21/h5-7,11-13,27H,8-10H2,1-4H3,(H2,22,23,24,25,26).
What are the key properties of N-[4-[2-(2,3-difluorophenyl)propyl]-6-[(1-hydroxy-4-methylpentan-2-yl)amino]-1,3,5-triazin-2-yl]methanesulfonamide?
N-[4-[2-(2,3-difluorophenyl)propyl]-6-[(1-hydroxy-4-methylpentan-2-yl)amino]-1,3,5-triazin-2-yl]methanesulfonamide has a molecular weight of 443.52 g/mol, XLogP of 2.69, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(2,3-difluorophenyl)propyl]-6-[(1-hydroxy-4-methylpentan-2-yl)amino]-1,3,5-triazin-2-yl]methanesulfonamide is sourced from PubChem (CID 174242745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).