3-(2,4-dinitroanilino)propane-1-sulfonamide

C9H12N4O6S — CID 61063868

IUPAC3-(2,4-dinitroanilino)propane-1-sulfonamide
SMILESNS(=O)(=O)CCCNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C9H12N4O6S/c10-20(18,19)5-1-4-11-8-3-2-7(12(14)15)6-9(8)13(16)17/h2-3,6,11H,1,4-5H2,(H2,10,18,19)
InChIKeyVBXBSQKESIHGTL-UHFFFAOYSA-N
MW304.28 g/mol
LogP0.59
Rot. Bonds7

About 3-(2,4-dinitroanilino)propane-1-sulfonamide

3-(2,4-dinitroanilino)propane-1-sulfonamide (PubChem CID 61063868) has the molecular formula C9H12N4O6S and a molecular weight of 304.28 g/mol. Its IUPAC name is 3-(2,4-dinitroanilino)propane-1-sulfonamide.

Molecular Properties

Compound Name3-(2,4-dinitroanilino)propane-1-sulfonamide
PubChem CID61063868
Molecular FormulaC9H12N4O6S
Molecular Weight304.28 g/mol
Exact Mass304.05
IUPAC Name3-(2,4-dinitroanilino)propane-1-sulfonamide
SMILESNS(=O)(=O)CCCNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C9H12N4O6S/c10-20(18,19)5-1-4-11-8-3-2-7(12(14)15)6-9(8)13(16)17/h2-3,6,11H,1,4-5H2,(H2,10,18,19)
InChIKeyVBXBSQKESIHGTL-UHFFFAOYSA-N
XLogP0.59
TPSA158.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.28
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-nitro-4-(3-sulfamoylpropylamino)benzamide
CID 61064383
N'-(2,4-dinitrophenyl)octane-1,8-diamine
CID 121482468
N-[3-(2,4-dinitroanilino)propyl]methanesulfonamide
CID 36729413
2,4-dinitro-N-pent-4-ynylaniline
CID 103704472
2-(4-bromo-2-nitroanilino)ethanesulfonamide
CID 43552407
2-(2,4-dinitroanilino)ethylazanium
CID 7122512
2-(4-methylsulfonyl-2-nitroanilino)ethanesulfonamide
CID 43552379
2-(4-iodo-2-nitroanilino)ethanesulfonamide
CID 66066455
N'-(2,4-dinitrophenyl)methanediamine
CID 23597616
N-(4-methylsulfanylbutyl)-2,4-dinitroaniline
CID 115637405
2-(2-cyano-4-nitroanilino)ethanesulfonamide
CID 43552415
N-(2,4-dinitrophenyl)-N',N'-dimethylpropane-1,3-diamine;hydrochloride
CID 21209129

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dinitroanilino)propane-1-sulfonamide?
The IUPAC name of 3-(2,4-dinitroanilino)propane-1-sulfonamide (CID 61063868) is 3-(2,4-dinitroanilino)propane-1-sulfonamide.
What is the SMILES notation for 3-(2,4-dinitroanilino)propane-1-sulfonamide?
The canonical SMILES for 3-(2,4-dinitroanilino)propane-1-sulfonamide is NS(=O)(=O)CCCNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of 3-(2,4-dinitroanilino)propane-1-sulfonamide?
The InChIKey is VBXBSQKESIHGTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4O6S/c10-20(18,19)5-1-4-11-8-3-2-7(12(14)15)6-9(8)13(16)17/h2-3,6,11H,1,4-5H2,(H2,10,18,19).
What are the key properties of 3-(2,4-dinitroanilino)propane-1-sulfonamide?
3-(2,4-dinitroanilino)propane-1-sulfonamide has a molecular weight of 304.28 g/mol, XLogP of 0.59, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dinitroanilino)propane-1-sulfonamide is sourced from PubChem (CID 61063868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).