[2-methyl-5-(methylsulfonylcarbamoyl)phenyl] 2-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethanesulfinate

C19H25N5O5S2 — CID 21336037

IUPAC[2-methyl-5-(methylsulfonylcarbamoyl)phenyl] 2-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethanesulfinate
SMILESCc1ccc(C(=O)NS(C)(=O)=O)cc1OS(=O)CCc1nnc2cc(C(C)(C)C)[nH]n12
InChIInChI=1S/C19H25N5O5S2/c1-12-6-7-13(18(25)23-31(5,27)28)10-14(12)29-30(26)9-8-16-20-21-17-11-15(19(2,3)4)22-24(16)17/h6-7,10-11,22H,8-9H2,1-5H3,(H,23,25)
InChIKeyIZXSDIXVAQTJBZ-UHFFFAOYSA-N
MW467.57 g/mol
LogP1.64
Rot. Bonds7

About [2-methyl-5-(methylsulfonylcarbamoyl)phenyl] 2-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethanesulfinate

[2-methyl-5-(methylsulfonylcarbamoyl)phenyl] 2-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethanesulfinate (PubChem CID 21336037) has the molecular formula C19H25N5O5S2 and a molecular weight of 467.57 g/mol. Its IUPAC name is [2-methyl-5-(methylsulfonylcarbamoyl)phenyl] 2-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethanesulfinate.

Molecular Properties

Compound Name[2-methyl-5-(methylsulfonylcarbamoyl)phenyl] 2-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethanesulfinate
PubChem CID21336037
Molecular FormulaC19H25N5O5S2
Molecular Weight467.57 g/mol
Exact Mass467.13
IUPAC Name[2-methyl-5-(methylsulfonylcarbamoyl)phenyl] 2-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethanesulfinate
SMILESCc1ccc(C(=O)NS(C)(=O)=O)cc1OS(=O)CCc1nnc2cc(C(C)(C)C)[nH]n12
InChIInChI=1S/C19H25N5O5S2/c1-12-6-7-13(18(25)23-31(5,27)28)10-14(12)29-30(26)9-8-16-20-21-17-11-15(19(2,3)4)22-24(16)17/h6-7,10-11,22H,8-9H2,1-5H3,(H,23,25)
InChIKeyIZXSDIXVAQTJBZ-UHFFFAOYSA-N
XLogP1.64
TPSA135.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.57
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-[5-[2-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethoxy]-2-methylphenyl]-3-hydroxypropanamide
CID 21336016
dimethyl 5-[3-[1-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethylsulfinamoyloxy]-4-methylphenyl]sulfinamoyloxybenzene-1,3-dicarboxylate
CID 18731301
6-tert-butyl-3-[2-[[5-(3-hydroxypropyl)-2-methylphenoxy]sulfinylamino]ethyl]-5H-pyrazolo[5,1-c][1,2,4]triazole;6-tert-butyl-3-[1-[(2-methoxy-5-methylphenoxy)sulfinylamino]ethyl]-5H-pyrazolo[5,1-c][1,2,4]triazole;2-[2-[2-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)butylsulfinamoyloxy]-4-methylphenoxy]-N-methylsulfonylpropanamide;(4-methylphenyl) 2-[6-(4-methyloxan-4-yl)-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl]propanoate
CID 91301689
3-bromo-4-methyl-N-methylsulfonylbenzamide
CID 123841069
4-(3-aminooxy-1-hydroxytetradecan-4-yl)oxy-3-[2-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)butylsulfinamoyloxy]benzamide
CID 21336022
N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methyl-3-[6-[(1-methylpiperidin-4-yl)methyl]pyrimidin-4-yl]oxybenzamide
CID 46181594
3-methyl-N-methylsulfonylbenzamide
CID 18331681
3-methoxy-4-methyl-N-piperidin-1-ylsulfonylbenzamide
CID 60565196
3-[(4-chlorophenyl)methoxy]-N-methylsulfonylbenzamide
CID 146154395
N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methyl-3-[2-(methylamino)pyrimidin-4-yl]oxybenzamide
CID 46181755
N-[2-(methanesulfonamido)phenyl]-3-methoxy-4-methylbenzamide
CID 35368704
N-(3,4-dimethylphenyl)sulfonyl-3,4-dimethylbenzamide
CID 19023194

Frequently Asked Questions

What is the IUPAC name of [2-methyl-5-(methylsulfonylcarbamoyl)phenyl] 2-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethanesulfinate?
The IUPAC name of [2-methyl-5-(methylsulfonylcarbamoyl)phenyl] 2-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethanesulfinate (CID 21336037) is [2-methyl-5-(methylsulfonylcarbamoyl)phenyl] 2-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethanesulfinate.
What is the SMILES notation for [2-methyl-5-(methylsulfonylcarbamoyl)phenyl] 2-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethanesulfinate?
The canonical SMILES for [2-methyl-5-(methylsulfonylcarbamoyl)phenyl] 2-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethanesulfinate is Cc1ccc(C(=O)NS(C)(=O)=O)cc1OS(=O)CCc1nnc2cc(C(C)(C)C)[nH]n12.
What is the InChIKey of [2-methyl-5-(methylsulfonylcarbamoyl)phenyl] 2-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethanesulfinate?
The InChIKey is IZXSDIXVAQTJBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O5S2/c1-12-6-7-13(18(25)23-31(5,27)28)10-14(12)29-30(26)9-8-16-20-21-17-11-15(19(2,3)4)22-24(16)17/h6-7,10-11,22H,8-9H2,1-5H3,(H,23,25).
What are the key properties of [2-methyl-5-(methylsulfonylcarbamoyl)phenyl] 2-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethanesulfinate?
[2-methyl-5-(methylsulfonylcarbamoyl)phenyl] 2-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethanesulfinate has a molecular weight of 467.57 g/mol, XLogP of 1.64, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-5-(methylsulfonylcarbamoyl)phenyl] 2-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethanesulfinate is sourced from PubChem (CID 21336037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).