2,3,4,5-tetradeuterio-6-methylsulfonylbenzamide

C8H9NO3S — CID 169444126

IUPAC2,3,4,5-tetradeuterio-6-methylsulfonylbenzamide
SMILES[2H]c1c([2H])c([2H])c(S(C)(=O)=O)c(C(N)=O)c1[2H]
InChIInChI=1S/C8H9NO3S/c1-13(11,12)7-5-3-2-4-6(7)8(9)10/h2-5H,1H3,(H2,9,10)/i2D,3D,4D,5D
InChIKeyCJKJNTJPOYSDQL-QFFDRWTDSA-N
MW203.26 g/mol
LogP0.19
Rot. Bonds2

About 2,3,4,5-tetradeuterio-6-methylsulfonylbenzamide

2,3,4,5-tetradeuterio-6-methylsulfonylbenzamide (PubChem CID 169444126) has the molecular formula C8H9NO3S and a molecular weight of 203.26 g/mol. Its IUPAC name is 2,3,4,5-tetradeuterio-6-methylsulfonylbenzamide.

Molecular Properties

Compound Name2,3,4,5-tetradeuterio-6-methylsulfonylbenzamide
PubChem CID169444126
Molecular FormulaC8H9NO3S
Molecular Weight203.26 g/mol
Exact Mass203.06
IUPAC Name2,3,4,5-tetradeuterio-6-methylsulfonylbenzamide
SMILES[2H]c1c([2H])c([2H])c(S(C)(=O)=O)c(C(N)=O)c1[2H]
InChIInChI=1S/C8H9NO3S/c1-13(11,12)7-5-3-2-4-6(7)8(9)10/h2-5H,1H3,(H2,9,10)/i2D,3D,4D,5D
InChIKeyCJKJNTJPOYSDQL-QFFDRWTDSA-N
XLogP0.19
TPSA77.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.26
LogP ≤ 50.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3,4,5,6-tetradeuteriobenzene-1,2-dicarboxamide
CID 46894775
2-bromo-3,4,5,6-tetradeuteriobenzamide
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2-methoxy-3-methylsulfonylbenzamide
CID 70437297
2-methyl-5-methylsulfonyl-4-pyridin-4-ylsulfanylbenzamide
CID 140971858
2-hydroxy-4-methylsulfonylbenzamide
CID 90873956
2-methyl-6-methylsulfonylbenzamide
CID 153435750
5-carbamoyl-4-hydroxy-2,3-dimethylbenzenesulfonic acid
CID 141021673
2-methylsulfanyl-4-methylsulfonylpyrimidine-5-carboxamide
CID 133057498
2-fluoro-6-methyl-3-methylsulfonylbenzamide
CID 123693486
3-[2,6-bis(methylsulfonyl)phenyl]pentanediamide
CID 20546233
3-methyl-5-methylsulfonylbenzamide
CID 58154492
2-(trifluoromethylsulfonyl)benzamide
CID 91145939

Frequently Asked Questions

What is the IUPAC name of 2,3,4,5-tetradeuterio-6-methylsulfonylbenzamide?
The IUPAC name of 2,3,4,5-tetradeuterio-6-methylsulfonylbenzamide (CID 169444126) is 2,3,4,5-tetradeuterio-6-methylsulfonylbenzamide.
What is the SMILES notation for 2,3,4,5-tetradeuterio-6-methylsulfonylbenzamide?
The canonical SMILES for 2,3,4,5-tetradeuterio-6-methylsulfonylbenzamide is [2H]c1c([2H])c([2H])c(S(C)(=O)=O)c(C(N)=O)c1[2H].
What is the InChIKey of 2,3,4,5-tetradeuterio-6-methylsulfonylbenzamide?
The InChIKey is CJKJNTJPOYSDQL-QFFDRWTDSA-N. The full InChI is InChI=1S/C8H9NO3S/c1-13(11,12)7-5-3-2-4-6(7)8(9)10/h2-5H,1H3,(H2,9,10)/i2D,3D,4D,5D.
What are the key properties of 2,3,4,5-tetradeuterio-6-methylsulfonylbenzamide?
2,3,4,5-tetradeuterio-6-methylsulfonylbenzamide has a molecular weight of 203.26 g/mol, XLogP of 0.19, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5-tetradeuterio-6-methylsulfonylbenzamide is sourced from PubChem (CID 169444126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).