N-[(1R)-1-[4-ethyl-5-[3-(4-methylpiperazin-1-yl)phenoxy]-1,2,4-triazol-3-yl]ethyl]methanesulfonamide

C18H28N6O3S — CID 58499330

IUPACN-[(1R)-1-[4-ethyl-5-[3-(4-methylpiperazin-1-yl)phenoxy]-1,2,4-triazol-3-yl]ethyl]methanesulfonamide
SMILESCCn1c(Oc2cccc(N3CCN(C)CC3)c2)nnc1[C@@H](C)NS(C)(=O)=O
InChIInChI=1S/C18H28N6O3S/c1-5-24-17(14(2)21-28(4,25)26)19-20-18(24)27-16-8-6-7-15(13-16)23-11-9-22(3)10-12-23/h6-8,13-14,21H,5,9-12H2,1-4H3/t14-/m1/s1
InChIKeyVIULGEOYKUHIMR-CQSZACIVSA-N
MW408.53 g/mol
LogP1.45
Rot. Bonds7

About N-[(1R)-1-[4-ethyl-5-[3-(4-methylpiperazin-1-yl)phenoxy]-1,2,4-triazol-3-yl]ethyl]methanesulfonamide

N-[(1R)-1-[4-ethyl-5-[3-(4-methylpiperazin-1-yl)phenoxy]-1,2,4-triazol-3-yl]ethyl]methanesulfonamide (PubChem CID 58499330) has the molecular formula C18H28N6O3S and a molecular weight of 408.53 g/mol. Its IUPAC name is N-[(1R)-1-[4-ethyl-5-[3-(4-methylpiperazin-1-yl)phenoxy]-1,2,4-triazol-3-yl]ethyl]methanesulfonamide.

Molecular Properties

Compound NameN-[(1R)-1-[4-ethyl-5-[3-(4-methylpiperazin-1-yl)phenoxy]-1,2,4-triazol-3-yl]ethyl]methanesulfonamide
PubChem CID58499330
Molecular FormulaC18H28N6O3S
Molecular Weight408.53 g/mol
Exact Mass408.19
IUPAC NameN-[(1R)-1-[4-ethyl-5-[3-(4-methylpiperazin-1-yl)phenoxy]-1,2,4-triazol-3-yl]ethyl]methanesulfonamide
SMILESCCn1c(Oc2cccc(N3CCN(C)CC3)c2)nnc1[C@@H](C)NS(C)(=O)=O
InChIInChI=1S/C18H28N6O3S/c1-5-24-17(14(2)21-28(4,25)26)19-20-18(24)27-16-8-6-7-15(13-16)23-11-9-22(3)10-12-23/h6-8,13-14,21H,5,9-12H2,1-4H3/t14-/m1/s1
InChIKeyVIULGEOYKUHIMR-CQSZACIVSA-N
XLogP1.45
TPSA92.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.53
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[(1R)-1-[4-ethyl-5-[3-(4-methylpiperazin-1-yl)phenoxy]-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzenesulfonamide
CID 58499800
N-[(1R)-1-[4-ethyl-5-[3-(4-methylpiperazin-1-yl)phenoxy]-1,2,4-triazol-3-yl]ethyl]-2,5-dimethoxybenzenesulfonamide
CID 58499754
4-bromo-N-[(1R)-1-[4-ethyl-5-[3-(4-methylpiperazin-1-yl)phenoxy]-1,2,4-triazol-3-yl]ethyl]-3-methylbenzenesulfonamide
CID 58499630
N-[(1R)-1-[4-ethyl-5-[3-(4-methylpiperazin-1-yl)phenoxy]-1,2,4-triazol-3-yl]ethyl]-2,2-dimethyl-3,4-dihydrochromene-6-sulfonamide
CID 58500025
N-[(1R)-1-[5-[3-(4-acetylpiperazin-1-yl)phenoxy]-4-ethyl-1,2,4-triazol-3-yl]ethyl]-3,4-dichlorobenzenesulfinamide
CID 71049165
N-[1-[5-(3-aminophenoxy)-4-ethyl-1,2,4-triazol-3-yl]ethyl]-3,4-dichlorobenzenesulfonamide
CID 76805532
N-[(1R)-1-[4-ethyl-5-(1H-indol-6-yloxy)-1,2,4-triazol-3-yl]ethyl]ethanesulfonamide
CID 58499955
1-[4-[3-[(4,5-diethyl-1,2,4-triazol-3-yl)oxy]phenyl]piperazin-1-yl]ethanone
CID 143519307
N-[(1R)-1-[4-ethyl-5-(1H-indol-6-yloxy)-1,2,4-triazol-3-yl]ethyl]-3-methylbenzenesulfonamide
CID 58499511
3,4-dichloro-N-[(1R)-1-[5-[(2,6-dimethyl-4-pyridinyl)oxy]-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide
CID 58499734
N-[1-[4-ethyl-5-(4-phenylpiperidin-1-yl)-1,2,4-triazol-3-yl]ethyl]methanesulfonamide
CID 154833723
3,4-dichloro-N-[(1R)-1-[5-(3,4-dimethylphenoxy)-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide
CID 24859106

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[4-ethyl-5-[3-(4-methylpiperazin-1-yl)phenoxy]-1,2,4-triazol-3-yl]ethyl]methanesulfonamide?
The IUPAC name of N-[(1R)-1-[4-ethyl-5-[3-(4-methylpiperazin-1-yl)phenoxy]-1,2,4-triazol-3-yl]ethyl]methanesulfonamide (CID 58499330) is N-[(1R)-1-[4-ethyl-5-[3-(4-methylpiperazin-1-yl)phenoxy]-1,2,4-triazol-3-yl]ethyl]methanesulfonamide.
What is the SMILES notation for N-[(1R)-1-[4-ethyl-5-[3-(4-methylpiperazin-1-yl)phenoxy]-1,2,4-triazol-3-yl]ethyl]methanesulfonamide?
The canonical SMILES for N-[(1R)-1-[4-ethyl-5-[3-(4-methylpiperazin-1-yl)phenoxy]-1,2,4-triazol-3-yl]ethyl]methanesulfonamide is CCn1c(Oc2cccc(N3CCN(C)CC3)c2)nnc1[C@@H](C)NS(C)(=O)=O.
What is the InChIKey of N-[(1R)-1-[4-ethyl-5-[3-(4-methylpiperazin-1-yl)phenoxy]-1,2,4-triazol-3-yl]ethyl]methanesulfonamide?
The InChIKey is VIULGEOYKUHIMR-CQSZACIVSA-N. The full InChI is InChI=1S/C18H28N6O3S/c1-5-24-17(14(2)21-28(4,25)26)19-20-18(24)27-16-8-6-7-15(13-16)23-11-9-22(3)10-12-23/h6-8,13-14,21H,5,9-12H2,1-4H3/t14-/m1/s1.
What are the key properties of N-[(1R)-1-[4-ethyl-5-[3-(4-methylpiperazin-1-yl)phenoxy]-1,2,4-triazol-3-yl]ethyl]methanesulfonamide?
N-[(1R)-1-[4-ethyl-5-[3-(4-methylpiperazin-1-yl)phenoxy]-1,2,4-triazol-3-yl]ethyl]methanesulfonamide has a molecular weight of 408.53 g/mol, XLogP of 1.45, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[4-ethyl-5-[3-(4-methylpiperazin-1-yl)phenoxy]-1,2,4-triazol-3-yl]ethyl]methanesulfonamide is sourced from PubChem (CID 58499330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).