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

C20H30FN5O4S — CID 174242917

IUPACN-[4-[2-(2-fluoro-3-methoxyphenyl)propyl]-6-[(1-hydroxy-4-methylpentan-2-yl)amino]-1,3,5-triazin-2-yl]methanesulfonamide
SMILESCOc1cccc(C(C)Cc2nc(NC(CO)CC(C)C)nc(NS(C)(=O)=O)n2)c1F
InChIInChI=1S/C20H30FN5O4S/c1-12(2)9-14(11-27)22-19-23-17(24-20(25-19)26-31(5,28)29)10-13(3)15-7-6-8-16(30-4)18(15)21/h6-8,12-14,27H,9-11H2,1-5H3,(H2,22,23,24,25,26)
InChIKeyREDKKIBRWNCLLT-UHFFFAOYSA-N
MW455.56 g/mol
LogP2.56
Rot. Bonds11

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

N-[4-[2-(2-fluoro-3-methoxyphenyl)propyl]-6-[(1-hydroxy-4-methylpentan-2-yl)amino]-1,3,5-triazin-2-yl]methanesulfonamide (PubChem CID 174242917) has the molecular formula C20H30FN5O4S and a molecular weight of 455.56 g/mol. Its IUPAC name is N-[4-[2-(2-fluoro-3-methoxyphenyl)propyl]-6-[(1-hydroxy-4-methylpentan-2-yl)amino]-1,3,5-triazin-2-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[2-(2-fluoro-3-methoxyphenyl)propyl]-6-[(1-hydroxy-4-methylpentan-2-yl)amino]-1,3,5-triazin-2-yl]methanesulfonamide
PubChem CID174242917
Molecular FormulaC20H30FN5O4S
Molecular Weight455.56 g/mol
Exact Mass455.20
IUPAC NameN-[4-[2-(2-fluoro-3-methoxyphenyl)propyl]-6-[(1-hydroxy-4-methylpentan-2-yl)amino]-1,3,5-triazin-2-yl]methanesulfonamide
SMILESCOc1cccc(C(C)Cc2nc(NC(CO)CC(C)C)nc(NS(C)(=O)=O)n2)c1F
InChIInChI=1S/C20H30FN5O4S/c1-12(2)9-14(11-27)22-19-23-17(24-20(25-19)26-31(5,28)29)10-13(3)15-7-6-8-16(30-4)18(15)21/h6-8,12-14,27H,9-11H2,1-5H3,(H2,22,23,24,25,26)
InChIKeyREDKKIBRWNCLLT-UHFFFAOYSA-N
XLogP2.56
TPSA126.33 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

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-(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-[[(2R)-1-hydroxy-4-methylpentan-2-yl]amino]-6-[2-(4-methoxyphenyl)propyl]-1,3,5-triazin-2-yl]methanesulfonamide
CID 171522482
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-[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-[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-[[(2R)-1-hydroxy-4-methylpentan-2-yl]amino]-6-[2-(2-methyl-3-oxo-1,4-dihydroisoquinolin-7-yl)propyl]-1,3,5-triazin-2-yl]methanesulfonamide
CID 171522425
2-[[4-chloro-6-[2-(3-fluorophenyl)propyl]-1,3,5-triazin-2-yl]amino]-4-methylpentan-1-ol
CID 174242883
2-[[4-chloro-6-[2-(3-fluoro-4-methylphenyl)propyl]-1,3,5-triazin-2-yl]amino]-4-methylpentan-1-ol
CID 174242870
4-(2-fluoro-3-methoxyphenyl)pentan-2-one
CID 82810773

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(2-fluoro-3-methoxyphenyl)propyl]-6-[(1-hydroxy-4-methylpentan-2-yl)amino]-1,3,5-triazin-2-yl]methanesulfonamide?
The IUPAC name of 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) is N-[4-[2-(2-fluoro-3-methoxyphenyl)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-fluoro-3-methoxyphenyl)propyl]-6-[(1-hydroxy-4-methylpentan-2-yl)amino]-1,3,5-triazin-2-yl]methanesulfonamide?
The canonical SMILES for N-[4-[2-(2-fluoro-3-methoxyphenyl)propyl]-6-[(1-hydroxy-4-methylpentan-2-yl)amino]-1,3,5-triazin-2-yl]methanesulfonamide is COc1cccc(C(C)Cc2nc(NC(CO)CC(C)C)nc(NS(C)(=O)=O)n2)c1F.
What is the InChIKey of N-[4-[2-(2-fluoro-3-methoxyphenyl)propyl]-6-[(1-hydroxy-4-methylpentan-2-yl)amino]-1,3,5-triazin-2-yl]methanesulfonamide?
The InChIKey is REDKKIBRWNCLLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30FN5O4S/c1-12(2)9-14(11-27)22-19-23-17(24-20(25-19)26-31(5,28)29)10-13(3)15-7-6-8-16(30-4)18(15)21/h6-8,12-14,27H,9-11H2,1-5H3,(H2,22,23,24,25,26).
What are the key properties of N-[4-[2-(2-fluoro-3-methoxyphenyl)propyl]-6-[(1-hydroxy-4-methylpentan-2-yl)amino]-1,3,5-triazin-2-yl]methanesulfonamide?
N-[4-[2-(2-fluoro-3-methoxyphenyl)propyl]-6-[(1-hydroxy-4-methylpentan-2-yl)amino]-1,3,5-triazin-2-yl]methanesulfonamide has a molecular weight of 455.56 g/mol, XLogP of 2.56, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(2-fluoro-3-methoxyphenyl)propyl]-6-[(1-hydroxy-4-methylpentan-2-yl)amino]-1,3,5-triazin-2-yl]methanesulfonamide is sourced from PubChem (CID 174242917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).