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

C20H29F2N5O3S — CID 171522568

IUPACN-[4-[(2S)-2-(2,3-difluorophenyl)butyl]-6-[[(2R)-1-hydroxy-4-methylpentan-2-yl]amino]-1,3,5-triazin-2-yl]methanesulfonamide
SMILESCC[C@@H](Cc1nc(N[C@@H](CO)CC(C)C)nc(NS(C)(=O)=O)n1)c1cccc(F)c1F
InChIInChI=1S/C20H29F2N5O3S/c1-5-13(15-7-6-8-16(21)18(15)22)10-17-24-19(23-14(11-28)9-12(2)3)26-20(25-17)27-31(4,29)30/h6-8,12-14,28H,5,9-11H2,1-4H3,(H2,23,24,25,26,27)/t13-,14+/m0/s1
InChIKeyWMBLDOPFKQOPLM-UONOGXRCSA-N
MW457.55 g/mol
LogP3.08
Rot. Bonds11

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

N-[4-[(2S)-2-(2,3-difluorophenyl)butyl]-6-[[(2R)-1-hydroxy-4-methylpentan-2-yl]amino]-1,3,5-triazin-2-yl]methanesulfonamide (PubChem CID 171522568) has the molecular formula C20H29F2N5O3S and a molecular weight of 457.55 g/mol. Its IUPAC name is N-[4-[(2S)-2-(2,3-difluorophenyl)butyl]-6-[[(2R)-1-hydroxy-4-methylpentan-2-yl]amino]-1,3,5-triazin-2-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[(2S)-2-(2,3-difluorophenyl)butyl]-6-[[(2R)-1-hydroxy-4-methylpentan-2-yl]amino]-1,3,5-triazin-2-yl]methanesulfonamide
PubChem CID171522568
Molecular FormulaC20H29F2N5O3S
Molecular Weight457.55 g/mol
Exact Mass457.20
IUPAC NameN-[4-[(2S)-2-(2,3-difluorophenyl)butyl]-6-[[(2R)-1-hydroxy-4-methylpentan-2-yl]amino]-1,3,5-triazin-2-yl]methanesulfonamide
SMILESCC[C@@H](Cc1nc(N[C@@H](CO)CC(C)C)nc(NS(C)(=O)=O)n1)c1cccc(F)c1F
InChIInChI=1S/C20H29F2N5O3S/c1-5-13(15-7-6-8-16(21)18(15)22)10-17-24-19(23-14(11-28)9-12(2)3)26-20(25-17)27-31(4,29)30/h6-8,12-14,28H,5,9-11H2,1-4H3,(H2,23,24,25,26,27)/t13-,14+/m0/s1
InChIKeyWMBLDOPFKQOPLM-UONOGXRCSA-N
XLogP3.08
TPSA117.10 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.55
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4-[2-(2-fluorophenyl)butyl]-6-[[(2R)-1-hydroxy-4-methylpentan-2-yl]amino]-1,3,5-triazin-2-yl]methanesulfonamide
CID 171522520
N-[4-[2-(2,3-difluorophenyl)propyl]-6-[(1-hydroxy-4-methylpentan-2-yl)amino]-1,3,5-triazin-2-yl]methanesulfonamide
CID 174242745
N-[4-[2-(2,6-difluorophenyl)propyl]-6-[[(2R)-1-hydroxy-4-methylpentan-2-yl]amino]-1,3,5-triazin-2-yl]methanesulfonamide
CID 171522404
N-[4-[2-(2-fluoro-3-methoxyphenyl)propyl]-6-[(1-hydroxy-4-methylpentan-2-yl)amino]-1,3,5-triazin-2-yl]methanesulfonamide
CID 174242917
N-[4-[(1-hydroxy-4-methylpentan-2-yl)amino]-6-[2-(3,4,5-trifluorophenyl)propyl]-1,3,5-triazin-2-yl]methanesulfonamide
CID 174242845
N-[4-[2-[3-fluoro-4-(hydroxymethyl)phenyl]propyl]-6-[[(2R)-1-hydroxy-4-methylpentan-2-yl]amino]-1,3,5-triazin-2-yl]methanesulfonamide
CID 171522364
N-[4-[2-(4-fluoro-2-hydroxyphenyl)propyl]-6-[[(2R)-1-hydroxy-4-methylpentan-2-yl]amino]-1,3,5-triazin-2-yl]methanesulfonamide
CID 171522419
N-[4-[(2S)-2-(2-fluoro-4-pyridinyl)propyl]-6-[[(2R)-1-hydroxy-4-methylpentan-2-yl]amino]-1,3,5-triazin-2-yl]methanesulfonamide
CID 171522478
N-[4-[[(2R)-1-hydroxy-4-methylpentan-2-yl]amino]-6-[2-(4-methoxyphenyl)propyl]-1,3,5-triazin-2-yl]methanesulfonamide
CID 171522482
N-[4-[1-[4-[(1-hydroxy-4-methylpentan-2-yl)amino]-6-(methanesulfonamido)-1,3,5-triazin-2-yl]propan-2-yl]phenyl]acetamide
CID 174242854
N-[4-[2-(2,4-difluorophenyl)-2-methylpropyl]-6-[[(2R)-1-hydroxy-4-methylpentan-2-yl]amino]-1,3,5-triazin-2-yl]methanesulfonamide
CID 171522542
N-[4-[2-(4-cyanophenyl)propyl]-6-[[(2R)-1-hydroxy-4-methylpentan-2-yl]amino]-1,3,5-triazin-2-yl]methanesulfonamide
CID 171522466

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2S)-2-(2,3-difluorophenyl)butyl]-6-[[(2R)-1-hydroxy-4-methylpentan-2-yl]amino]-1,3,5-triazin-2-yl]methanesulfonamide?
The IUPAC name of N-[4-[(2S)-2-(2,3-difluorophenyl)butyl]-6-[[(2R)-1-hydroxy-4-methylpentan-2-yl]amino]-1,3,5-triazin-2-yl]methanesulfonamide (CID 171522568) is N-[4-[(2S)-2-(2,3-difluorophenyl)butyl]-6-[[(2R)-1-hydroxy-4-methylpentan-2-yl]amino]-1,3,5-triazin-2-yl]methanesulfonamide.
What is the SMILES notation for N-[4-[(2S)-2-(2,3-difluorophenyl)butyl]-6-[[(2R)-1-hydroxy-4-methylpentan-2-yl]amino]-1,3,5-triazin-2-yl]methanesulfonamide?
The canonical SMILES for N-[4-[(2S)-2-(2,3-difluorophenyl)butyl]-6-[[(2R)-1-hydroxy-4-methylpentan-2-yl]amino]-1,3,5-triazin-2-yl]methanesulfonamide is CC[C@@H](Cc1nc(N[C@@H](CO)CC(C)C)nc(NS(C)(=O)=O)n1)c1cccc(F)c1F.
What is the InChIKey of N-[4-[(2S)-2-(2,3-difluorophenyl)butyl]-6-[[(2R)-1-hydroxy-4-methylpentan-2-yl]amino]-1,3,5-triazin-2-yl]methanesulfonamide?
The InChIKey is WMBLDOPFKQOPLM-UONOGXRCSA-N. The full InChI is InChI=1S/C20H29F2N5O3S/c1-5-13(15-7-6-8-16(21)18(15)22)10-17-24-19(23-14(11-28)9-12(2)3)26-20(25-17)27-31(4,29)30/h6-8,12-14,28H,5,9-11H2,1-4H3,(H2,23,24,25,26,27)/t13-,14+/m0/s1.
What are the key properties of N-[4-[(2S)-2-(2,3-difluorophenyl)butyl]-6-[[(2R)-1-hydroxy-4-methylpentan-2-yl]amino]-1,3,5-triazin-2-yl]methanesulfonamide?
N-[4-[(2S)-2-(2,3-difluorophenyl)butyl]-6-[[(2R)-1-hydroxy-4-methylpentan-2-yl]amino]-1,3,5-triazin-2-yl]methanesulfonamide has a molecular weight of 457.55 g/mol, XLogP of 3.08, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2S)-2-(2,3-difluorophenyl)butyl]-6-[[(2R)-1-hydroxy-4-methylpentan-2-yl]amino]-1,3,5-triazin-2-yl]methanesulfonamide is sourced from PubChem (CID 171522568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).