N-(4,5-dimethyl-1H-pyrazol-3-yl)-5-methyl-4-nitrothiophene-2-sulfonamide

C10H12N4O4S2 — CID 75524045

IUPACN-(4,5-dimethyl-1H-pyrazol-3-yl)-5-methyl-4-nitrothiophene-2-sulfonamide
SMILESCc1[nH]nc(NS(=O)(=O)c2cc([N+](=O)[O-])c(C)s2)c1C
InChIInChI=1S/C10H12N4O4S2/c1-5-6(2)11-12-10(5)13-20(17,18)9-4-8(14(15)16)7(3)19-9/h4H,1-3H3,(H2,11,12,13)
InChIKeyHERDISUBOXXHBQ-UHFFFAOYSA-N
MW316.36 g/mol
LogP2.11
Rot. Bonds4

About N-(4,5-dimethyl-1H-pyrazol-3-yl)-5-methyl-4-nitrothiophene-2-sulfonamide

N-(4,5-dimethyl-1H-pyrazol-3-yl)-5-methyl-4-nitrothiophene-2-sulfonamide (PubChem CID 75524045) has the molecular formula C10H12N4O4S2 and a molecular weight of 316.36 g/mol. Its IUPAC name is N-(4,5-dimethyl-1H-pyrazol-3-yl)-5-methyl-4-nitrothiophene-2-sulfonamide.

Molecular Properties

Compound NameN-(4,5-dimethyl-1H-pyrazol-3-yl)-5-methyl-4-nitrothiophene-2-sulfonamide
PubChem CID75524045
Molecular FormulaC10H12N4O4S2
Molecular Weight316.36 g/mol
Exact Mass316.03
IUPAC NameN-(4,5-dimethyl-1H-pyrazol-3-yl)-5-methyl-4-nitrothiophene-2-sulfonamide
SMILESCc1[nH]nc(NS(=O)(=O)c2cc([N+](=O)[O-])c(C)s2)c1C
InChIInChI=1S/C10H12N4O4S2/c1-5-6(2)11-12-10(5)13-20(17,18)9-4-8(14(15)16)7(3)19-9/h4H,1-3H3,(H2,11,12,13)
InChIKeyHERDISUBOXXHBQ-UHFFFAOYSA-N
XLogP2.11
TPSA117.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 52.11
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of N-(4,5-dimethyl-1H-pyrazol-3-yl)-5-methyl-4-nitrothiophene-2-sulfonamide?
The IUPAC name of N-(4,5-dimethyl-1H-pyrazol-3-yl)-5-methyl-4-nitrothiophene-2-sulfonamide (CID 75524045) is N-(4,5-dimethyl-1H-pyrazol-3-yl)-5-methyl-4-nitrothiophene-2-sulfonamide.
What is the SMILES notation for N-(4,5-dimethyl-1H-pyrazol-3-yl)-5-methyl-4-nitrothiophene-2-sulfonamide?
The canonical SMILES for N-(4,5-dimethyl-1H-pyrazol-3-yl)-5-methyl-4-nitrothiophene-2-sulfonamide is Cc1[nH]nc(NS(=O)(=O)c2cc([N+](=O)[O-])c(C)s2)c1C.
What is the InChIKey of N-(4,5-dimethyl-1H-pyrazol-3-yl)-5-methyl-4-nitrothiophene-2-sulfonamide?
The InChIKey is HERDISUBOXXHBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4O4S2/c1-5-6(2)11-12-10(5)13-20(17,18)9-4-8(14(15)16)7(3)19-9/h4H,1-3H3,(H2,11,12,13).
What are the key properties of N-(4,5-dimethyl-1H-pyrazol-3-yl)-5-methyl-4-nitrothiophene-2-sulfonamide?
N-(4,5-dimethyl-1H-pyrazol-3-yl)-5-methyl-4-nitrothiophene-2-sulfonamide has a molecular weight of 316.36 g/mol, XLogP of 2.11, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,5-dimethyl-1H-pyrazol-3-yl)-5-methyl-4-nitrothiophene-2-sulfonamide is sourced from PubChem (CID 75524045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).