3-N-(1,3,5-trimethylpyrazol-4-yl)benzene-1,3-disulfonamide

C12H16N4O4S2 — CID 18292001

IUPAC3-N-(1,3,5-trimethylpyrazol-4-yl)benzene-1,3-disulfonamide
SMILESCc1nn(C)c(C)c1NS(=O)(=O)c1cccc(S(N)(=O)=O)c1
InChIInChI=1S/C12H16N4O4S2/c1-8-12(9(2)16(3)14-8)15-22(19,20)11-6-4-5-10(7-11)21(13,17)18/h4-7,15H,1-3H3,(H2,13,17,18)
InChIKeyJBOGEKFCVSWKNQ-UHFFFAOYSA-N
MW344.42 g/mol
LogP0.49
Rot. Bonds4

About 3-N-(1,3,5-trimethylpyrazol-4-yl)benzene-1,3-disulfonamide

3-N-(1,3,5-trimethylpyrazol-4-yl)benzene-1,3-disulfonamide (PubChem CID 18292001) has the molecular formula C12H16N4O4S2 and a molecular weight of 344.42 g/mol. Its IUPAC name is 3-N-(1,3,5-trimethylpyrazol-4-yl)benzene-1,3-disulfonamide.

Molecular Properties

Compound Name3-N-(1,3,5-trimethylpyrazol-4-yl)benzene-1,3-disulfonamide
PubChem CID18292001
Molecular FormulaC12H16N4O4S2
Molecular Weight344.42 g/mol
Exact Mass344.06
IUPAC Name3-N-(1,3,5-trimethylpyrazol-4-yl)benzene-1,3-disulfonamide
SMILESCc1nn(C)c(C)c1NS(=O)(=O)c1cccc(S(N)(=O)=O)c1
InChIInChI=1S/C12H16N4O4S2/c1-8-12(9(2)16(3)14-8)15-22(19,20)11-6-4-5-10(7-11)21(13,17)18/h4-7,15H,1-3H3,(H2,13,17,18)
InChIKeyJBOGEKFCVSWKNQ-UHFFFAOYSA-N
XLogP0.49
TPSA124.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-N-(1,3,5-trimethylpyrazol-4-yl)benzene-1,3-disulfonamide?
The IUPAC name of 3-N-(1,3,5-trimethylpyrazol-4-yl)benzene-1,3-disulfonamide (CID 18292001) is 3-N-(1,3,5-trimethylpyrazol-4-yl)benzene-1,3-disulfonamide.
What is the SMILES notation for 3-N-(1,3,5-trimethylpyrazol-4-yl)benzene-1,3-disulfonamide?
The canonical SMILES for 3-N-(1,3,5-trimethylpyrazol-4-yl)benzene-1,3-disulfonamide is Cc1nn(C)c(C)c1NS(=O)(=O)c1cccc(S(N)(=O)=O)c1.
What is the InChIKey of 3-N-(1,3,5-trimethylpyrazol-4-yl)benzene-1,3-disulfonamide?
The InChIKey is JBOGEKFCVSWKNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O4S2/c1-8-12(9(2)16(3)14-8)15-22(19,20)11-6-4-5-10(7-11)21(13,17)18/h4-7,15H,1-3H3,(H2,13,17,18).
What are the key properties of 3-N-(1,3,5-trimethylpyrazol-4-yl)benzene-1,3-disulfonamide?
3-N-(1,3,5-trimethylpyrazol-4-yl)benzene-1,3-disulfonamide has a molecular weight of 344.42 g/mol, XLogP of 0.49, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(1,3,5-trimethylpyrazol-4-yl)benzene-1,3-disulfonamide is sourced from PubChem (CID 18292001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).