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

C6H10N4O4S2 — CID 103080488

IUPAC2-(1-methyl-4-nitropyrazol-3-yl)sulfanylethanesulfonamide
SMILESCn1cc([N+](=O)[O-])c(SCCS(N)(=O)=O)n1
InChIInChI=1S/C6H10N4O4S2/c1-9-4-5(10(11)12)6(8-9)15-2-3-16(7,13)14/h4H,2-3H2,1H3,(H2,7,13,14)
InChIKeyJXEQYRURTLQSLR-UHFFFAOYSA-N
MW266.30 g/mol
LogP-0.29
Rot. Bonds5

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

2-(1-methyl-4-nitropyrazol-3-yl)sulfanylethanesulfonamide (PubChem CID 103080488) has the molecular formula C6H10N4O4S2 and a molecular weight of 266.30 g/mol. Its IUPAC name is 2-(1-methyl-4-nitropyrazol-3-yl)sulfanylethanesulfonamide.

Molecular Properties

Compound Name2-(1-methyl-4-nitropyrazol-3-yl)sulfanylethanesulfonamide
PubChem CID103080488
Molecular FormulaC6H10N4O4S2
Molecular Weight266.30 g/mol
Exact Mass266.01
IUPAC Name2-(1-methyl-4-nitropyrazol-3-yl)sulfanylethanesulfonamide
SMILESCn1cc([N+](=O)[O-])c(SCCS(N)(=O)=O)n1
InChIInChI=1S/C6H10N4O4S2/c1-9-4-5(10(11)12)6(8-9)15-2-3-16(7,13)14/h4H,2-3H2,1H3,(H2,7,13,14)
InChIKeyJXEQYRURTLQSLR-UHFFFAOYSA-N
XLogP-0.29
TPSA121.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 5-0.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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)sulfonylethanesulfonamide
CID 103080489
2-[(6-methoxy-3-nitro-2-pyridinyl)sulfanyl]ethanesulfonamide
CID 115323386
2-[(5-cyano-3-nitro-2-pyridinyl)sulfanyl]ethanesulfonamide
CID 103473164
2-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)sulfanylethanesulfonamide
CID 66029124
1-methyl-4-nitro-3-nitrosopyrazole
CID 130375922
2-(1-methylimidazo[4,5-c]pyridin-4-yl)sulfanylethanesulfonamide
CID 103386257
1-methyl-4-nitro-3-propan-2-ylsulfonylpyrazole
CID 118549642
1-methyl-N-(2-methylsulfanylethyl)-4-nitropyrazol-3-amine
CID 103079933
2-(1-methyl-4-nitropyrazol-3-yl)propan-2-amine
CID 130545255
2-[(6-methyl-3-nitro-2-pyridinyl)sulfonyl]ethanesulfonamide
CID 81136768
ethane;1-methyl-4-nitropyrazole-3-carboxamide
CID 145224461
3-(3-nitro-2-oxo-1-pyridinyl)propane-1-sulfonamide
CID 138585557

Frequently Asked Questions

What is the IUPAC name of 2-(1-methyl-4-nitropyrazol-3-yl)sulfanylethanesulfonamide?
The IUPAC name of 2-(1-methyl-4-nitropyrazol-3-yl)sulfanylethanesulfonamide (CID 103080488) is 2-(1-methyl-4-nitropyrazol-3-yl)sulfanylethanesulfonamide.
What is the SMILES notation for 2-(1-methyl-4-nitropyrazol-3-yl)sulfanylethanesulfonamide?
The canonical SMILES for 2-(1-methyl-4-nitropyrazol-3-yl)sulfanylethanesulfonamide is Cn1cc([N+](=O)[O-])c(SCCS(N)(=O)=O)n1.
What is the InChIKey of 2-(1-methyl-4-nitropyrazol-3-yl)sulfanylethanesulfonamide?
The InChIKey is JXEQYRURTLQSLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N4O4S2/c1-9-4-5(10(11)12)6(8-9)15-2-3-16(7,13)14/h4H,2-3H2,1H3,(H2,7,13,14).
What are the key properties of 2-(1-methyl-4-nitropyrazol-3-yl)sulfanylethanesulfonamide?
2-(1-methyl-4-nitropyrazol-3-yl)sulfanylethanesulfonamide has a molecular weight of 266.30 g/mol, XLogP of -0.29, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methyl-4-nitropyrazol-3-yl)sulfanylethanesulfonamide is sourced from PubChem (CID 103080488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).