2-(1-methyl-4-nitropyrazol-3-yl)sulfonylethanesulfonamide

C6H10N4O6S2 — CID 103080489

IUPAC2-(1-methyl-4-nitropyrazol-3-yl)sulfonylethanesulfonamide
SMILESCn1cc([N+](=O)[O-])c(S(=O)(=O)CCS(N)(=O)=O)n1
InChIInChI=1S/C6H10N4O6S2/c1-9-4-5(10(11)12)6(8-9)17(13,14)2-3-18(7,15)16/h4H,2-3H2,1H3,(H2,7,15,16)
InChIKeyNTRIOHMSLKMMIT-UHFFFAOYSA-N
MW298.30 g/mol
LogP-1.61
Rot. Bonds5

About 2-(1-methyl-4-nitropyrazol-3-yl)sulfonylethanesulfonamide

2-(1-methyl-4-nitropyrazol-3-yl)sulfonylethanesulfonamide (PubChem CID 103080489) has the molecular formula C6H10N4O6S2 and a molecular weight of 298.30 g/mol. Its IUPAC name is 2-(1-methyl-4-nitropyrazol-3-yl)sulfonylethanesulfonamide.

Molecular Properties

Compound Name2-(1-methyl-4-nitropyrazol-3-yl)sulfonylethanesulfonamide
PubChem CID103080489
Molecular FormulaC6H10N4O6S2
Molecular Weight298.30 g/mol
Exact Mass298.00
IUPAC Name2-(1-methyl-4-nitropyrazol-3-yl)sulfonylethanesulfonamide
SMILESCn1cc([N+](=O)[O-])c(S(=O)(=O)CCS(N)(=O)=O)n1
InChIInChI=1S/C6H10N4O6S2/c1-9-4-5(10(11)12)6(8-9)17(13,14)2-3-18(7,15)16/h4H,2-3H2,1H3,(H2,7,15,16)
InChIKeyNTRIOHMSLKMMIT-UHFFFAOYSA-N
XLogP-1.61
TPSA155.26 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.30
LogP ≤ 5-1.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

2-(1-methyl-4-nitropyrazol-3-yl)sulfanylethanesulfonamide
CID 103080488
2-[(6-methyl-3-nitro-2-pyridinyl)sulfonyl]ethanesulfonamide
CID 81136768
1-methyl-4-nitro-3-propan-2-ylsulfonylpyrazole
CID 118549642
2-[(5-methyl-4-nitro-2-pyridinyl)sulfonyl]ethanesulfonamide
CID 83271929
2-(2-methyl-6-nitrophenyl)sulfonylethanesulfonamide
CID 113334102
1-methyl-4-nitro-3-nitrosopyrazole
CID 130375922
2-(3-methyl-2-nitrophenyl)sulfonylethanesulfonamide
CID 114041927
2-(1-methyl-4-nitropyrazol-3-yl)propan-2-amine
CID 130545255
1-methyl-4-nitropyrazole-3-carbonyl chloride
CID 19619555
1-methyl-4-propan-2-ylpyrazole-3-sulfonamide
CID 134247755
ethane;1-methyl-4-nitropyrazole-3-carboxamide
CID 145224461
2-[(5-nitro-1,3-thiazol-2-yl)sulfonyl]ethanesulfonamide
CID 102771756

Frequently Asked Questions

What is the IUPAC name of 2-(1-methyl-4-nitropyrazol-3-yl)sulfonylethanesulfonamide?
The IUPAC name of 2-(1-methyl-4-nitropyrazol-3-yl)sulfonylethanesulfonamide (CID 103080489) is 2-(1-methyl-4-nitropyrazol-3-yl)sulfonylethanesulfonamide.
What is the SMILES notation for 2-(1-methyl-4-nitropyrazol-3-yl)sulfonylethanesulfonamide?
The canonical SMILES for 2-(1-methyl-4-nitropyrazol-3-yl)sulfonylethanesulfonamide is Cn1cc([N+](=O)[O-])c(S(=O)(=O)CCS(N)(=O)=O)n1.
What is the InChIKey of 2-(1-methyl-4-nitropyrazol-3-yl)sulfonylethanesulfonamide?
The InChIKey is NTRIOHMSLKMMIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N4O6S2/c1-9-4-5(10(11)12)6(8-9)17(13,14)2-3-18(7,15)16/h4H,2-3H2,1H3,(H2,7,15,16).
What are the key properties of 2-(1-methyl-4-nitropyrazol-3-yl)sulfonylethanesulfonamide?
2-(1-methyl-4-nitropyrazol-3-yl)sulfonylethanesulfonamide has a molecular weight of 298.30 g/mol, XLogP of -1.61, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methyl-4-nitropyrazol-3-yl)sulfonylethanesulfonamide is sourced from PubChem (CID 103080489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).