4-[[4-[[4-(naphthalen-1-ylmethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]triazol-1-yl]methyl]benzenesulfonamide

C25H22N6O3S2 — CID 137205953

IUPAC4-[[4-[[4-(naphthalen-1-ylmethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]triazol-1-yl]methyl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(Cn2cc(CSc3nc(Cc4cccc5ccccc45)cc(=O)[nH]3)nn2)cc1
InChIInChI=1S/C25H22N6O3S2/c26-36(33,34)22-10-8-17(9-11-22)14-31-15-21(29-30-31)16-35-25-27-20(13-24(32)28-25)12-19-6-3-5-18-4-1-2-7-23(18)19/h1-11,13,15H,12,14,16H2,(H2,26,33,34)(H,27,28,32)
InChIKeyXUBNWDANTIYKSU-UHFFFAOYSA-N
MW518.62 g/mol
LogP3.09
Rot. Bonds8

About 4-[[4-[[4-(naphthalen-1-ylmethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]triazol-1-yl]methyl]benzenesulfonamide

4-[[4-[[4-(naphthalen-1-ylmethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]triazol-1-yl]methyl]benzenesulfonamide (PubChem CID 137205953) has the molecular formula C25H22N6O3S2 and a molecular weight of 518.62 g/mol. Its IUPAC name is 4-[[4-[[4-(naphthalen-1-ylmethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]triazol-1-yl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[[4-[[4-(naphthalen-1-ylmethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]triazol-1-yl]methyl]benzenesulfonamide
PubChem CID137205953
Molecular FormulaC25H22N6O3S2
Molecular Weight518.62 g/mol
Exact Mass518.12
IUPAC Name4-[[4-[[4-(naphthalen-1-ylmethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]triazol-1-yl]methyl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(Cn2cc(CSc3nc(Cc4cccc5ccccc45)cc(=O)[nH]3)nn2)cc1
InChIInChI=1S/C25H22N6O3S2/c26-36(33,34)22-10-8-17(9-11-22)14-31-15-21(29-30-31)16-35-25-27-20(13-24(32)28-25)12-19-6-3-5-18-4-1-2-7-23(18)19/h1-11,13,15H,12,14,16H2,(H2,26,33,34)(H,27,28,32)
InChIKeyXUBNWDANTIYKSU-UHFFFAOYSA-N
XLogP3.09
TPSA136.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.62
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[[4-[[4-(naphthalen-1-ylmethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]triazol-1-yl]methyl]benzenesulfonamide with MolForge

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Related Compounds

4-(methoxymethyl)-2-(naphthalen-1-ylmethylsulfanyl)-1H-pyrimidin-6-one
CID 136684286
4-[[4-(2-phenylpropyl)triazol-1-yl]methyl]benzenesulfonamide
CID 56715134
4-[(2,6-dichlorophenyl)methyl]-2-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methylsulfanyl]-5-methyl-1H-pyrimidin-6-one
CID 137205984
4-[[4-(4-chlorophenyl)triazol-1-yl]methyl]benzenesulfonamide
CID 71723171
2-[(3,4-dichlorophenyl)methylsulfanyl]-4-(phenylsulfanylmethyl)-1H-pyrimidin-6-one
CID 135399218
2-[(1-benzyltriazol-4-yl)methylsulfanyl]benzoic acid
CID 155534792
1-ethyl-2-(naphthalen-1-ylmethylsulfanyl)benzimidazole-5-sulfonamide
CID 7481486
3-(naphthalen-1-ylmethylsulfanyl)-4H-1,2,4-triazin-5-one
CID 135764102
4-[6-[(4-chlorophenyl)methylsulfanyl]-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]benzenesulfonamide
CID 135749298
2-[1-[(4-methylsulfonylphenyl)methyl]triazol-4-yl]ethanamine
CID 45490104
4-[(3,4-dimethoxyphenyl)methyl]-2-[(3-methoxyphenyl)methylsulfanyl]-1H-pyrimidin-6-one
CID 141462139
4-[2-benzylsulfanyl-4-(4-chlorophenyl)-1H-imidazol-5-yl]benzenesulfonamide
CID 18463799

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[4-(naphthalen-1-ylmethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]triazol-1-yl]methyl]benzenesulfonamide?
The IUPAC name of 4-[[4-[[4-(naphthalen-1-ylmethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]triazol-1-yl]methyl]benzenesulfonamide (CID 137205953) is 4-[[4-[[4-(naphthalen-1-ylmethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]triazol-1-yl]methyl]benzenesulfonamide.
What is the SMILES notation for 4-[[4-[[4-(naphthalen-1-ylmethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]triazol-1-yl]methyl]benzenesulfonamide?
The canonical SMILES for 4-[[4-[[4-(naphthalen-1-ylmethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]triazol-1-yl]methyl]benzenesulfonamide is NS(=O)(=O)c1ccc(Cn2cc(CSc3nc(Cc4cccc5ccccc45)cc(=O)[nH]3)nn2)cc1.
What is the InChIKey of 4-[[4-[[4-(naphthalen-1-ylmethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]triazol-1-yl]methyl]benzenesulfonamide?
The InChIKey is XUBNWDANTIYKSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N6O3S2/c26-36(33,34)22-10-8-17(9-11-22)14-31-15-21(29-30-31)16-35-25-27-20(13-24(32)28-25)12-19-6-3-5-18-4-1-2-7-23(18)19/h1-11,13,15H,12,14,16H2,(H2,26,33,34)(H,27,28,32).
What are the key properties of 4-[[4-[[4-(naphthalen-1-ylmethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]triazol-1-yl]methyl]benzenesulfonamide?
4-[[4-[[4-(naphthalen-1-ylmethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]triazol-1-yl]methyl]benzenesulfonamide has a molecular weight of 518.62 g/mol, XLogP of 3.09, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[[4-(naphthalen-1-ylmethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]triazol-1-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 137205953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).