3-methyl-2,4-dinitrobenzenesulfonamide

C7H7N3O6S — CID 87787870

IUPAC3-methyl-2,4-dinitrobenzenesulfonamide
SMILESCc1c([N+](=O)[O-])ccc(S(N)(=O)=O)c1[N+](=O)[O-]
InChIInChI=1S/C7H7N3O6S/c1-4-5(9(11)12)2-3-6(17(8,15)16)7(4)10(13)14/h2-3H,1H3,(H2,8,15,16)
InChIKeyHDEUEKKPKMRGSO-UHFFFAOYSA-N
MW261.21 g/mol
LogP0.46
Rot. Bonds3

About 3-methyl-2,4-dinitrobenzenesulfonamide

3-methyl-2,4-dinitrobenzenesulfonamide (PubChem CID 87787870) has the molecular formula C7H7N3O6S and a molecular weight of 261.21 g/mol. Its IUPAC name is 3-methyl-2,4-dinitrobenzenesulfonamide.

Molecular Properties

Compound Name3-methyl-2,4-dinitrobenzenesulfonamide
PubChem CID87787870
Molecular FormulaC7H7N3O6S
Molecular Weight261.21 g/mol
Exact Mass261.01
IUPAC Name3-methyl-2,4-dinitrobenzenesulfonamide
SMILESCc1c([N+](=O)[O-])ccc(S(N)(=O)=O)c1[N+](=O)[O-]
InChIInChI=1S/C7H7N3O6S/c1-4-5(9(11)12)2-3-6(17(8,15)16)7(4)10(13)14/h2-3H,1H3,(H2,8,15,16)
InChIKeyHDEUEKKPKMRGSO-UHFFFAOYSA-N
XLogP0.46
TPSA146.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.21
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-fluoro-2-methyl-4-nitrobenzenesulfonamide
CID 135743403
2,4-dimethyl-3-nitrobenzenesulfonamide
CID 118990328
2-methyl-3,5-dinitrobenzenesulfonamide
CID 4554776
2,4-dimethyl-1-methylsulfonyl-3,5-dinitrobenzene
CID 14438868
2-methylsulfonyl-3-nitrobenzenesulfonamide
CID 142790539
3-bromo-4-fluoro-2-nitrobenzenesulfonamide
CID 131342277
5-chloro-2-methyl-3-nitrobenzenesulfonamide
CID 63839847
2-bromo-3-methyl-4-nitrobenzenesulfonyl chloride
CID 131469695
2-methyl-3-(4-methylpyrazol-1-yl)-4-nitrobenzenesulfonamide
CID 175749220
2-[bis(2-hydroxyethyl)amino]-3,4-dinitrobenzenesulfonamide
CID 21147507
3,4-bis(2-chloroethyl)-2-nitrobenzenesulfonamide
CID 174846366
2-methyl-1-methylsulfonyl-3-nitrobenzene
CID 11746002

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2,4-dinitrobenzenesulfonamide?
The IUPAC name of 3-methyl-2,4-dinitrobenzenesulfonamide (CID 87787870) is 3-methyl-2,4-dinitrobenzenesulfonamide.
What is the SMILES notation for 3-methyl-2,4-dinitrobenzenesulfonamide?
The canonical SMILES for 3-methyl-2,4-dinitrobenzenesulfonamide is Cc1c([N+](=O)[O-])ccc(S(N)(=O)=O)c1[N+](=O)[O-].
What is the InChIKey of 3-methyl-2,4-dinitrobenzenesulfonamide?
The InChIKey is HDEUEKKPKMRGSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7N3O6S/c1-4-5(9(11)12)2-3-6(17(8,15)16)7(4)10(13)14/h2-3H,1H3,(H2,8,15,16).
What are the key properties of 3-methyl-2,4-dinitrobenzenesulfonamide?
3-methyl-2,4-dinitrobenzenesulfonamide has a molecular weight of 261.21 g/mol, XLogP of 0.46, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2,4-dinitrobenzenesulfonamide is sourced from PubChem (CID 87787870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).