5-amino-N-[(2-methylpyrimidin-4-yl)methyl]-4-nitrothiophene-2-sulfonamide

C10H11N5O4S2 — CID 80730863

IUPAC5-amino-N-[(2-methylpyrimidin-4-yl)methyl]-4-nitrothiophene-2-sulfonamide
SMILESCc1nccc(CNS(=O)(=O)c2cc([N+](=O)[O-])c(N)s2)n1
InChIInChI=1S/C10H11N5O4S2/c1-6-12-3-2-7(14-6)5-13-21(18,19)9-4-8(15(16)17)10(11)20-9/h2-4,13H,5,11H2,1H3
InChIKeyHNHMQBCYTBQHMW-UHFFFAOYSA-N
MW329.36 g/mol
LogP0.82
Rot. Bonds5

About 5-amino-N-[(2-methylpyrimidin-4-yl)methyl]-4-nitrothiophene-2-sulfonamide

5-amino-N-[(2-methylpyrimidin-4-yl)methyl]-4-nitrothiophene-2-sulfonamide (PubChem CID 80730863) has the molecular formula C10H11N5O4S2 and a molecular weight of 329.36 g/mol. Its IUPAC name is 5-amino-N-[(2-methylpyrimidin-4-yl)methyl]-4-nitrothiophene-2-sulfonamide.

Molecular Properties

Compound Name5-amino-N-[(2-methylpyrimidin-4-yl)methyl]-4-nitrothiophene-2-sulfonamide
PubChem CID80730863
Molecular FormulaC10H11N5O4S2
Molecular Weight329.36 g/mol
Exact Mass329.03
IUPAC Name5-amino-N-[(2-methylpyrimidin-4-yl)methyl]-4-nitrothiophene-2-sulfonamide
SMILESCc1nccc(CNS(=O)(=O)c2cc([N+](=O)[O-])c(N)s2)n1
InChIInChI=1S/C10H11N5O4S2/c1-6-12-3-2-7(14-6)5-13-21(18,19)9-4-8(15(16)17)10(11)20-9/h2-4,13H,5,11H2,1H3
InChIKeyHNHMQBCYTBQHMW-UHFFFAOYSA-N
XLogP0.82
TPSA141.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 50.82
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 5-amino-N-[(2-methylpyrimidin-4-yl)methyl]-4-nitrothiophene-2-sulfonamide?
The IUPAC name of 5-amino-N-[(2-methylpyrimidin-4-yl)methyl]-4-nitrothiophene-2-sulfonamide (CID 80730863) is 5-amino-N-[(2-methylpyrimidin-4-yl)methyl]-4-nitrothiophene-2-sulfonamide.
What is the SMILES notation for 5-amino-N-[(2-methylpyrimidin-4-yl)methyl]-4-nitrothiophene-2-sulfonamide?
The canonical SMILES for 5-amino-N-[(2-methylpyrimidin-4-yl)methyl]-4-nitrothiophene-2-sulfonamide is Cc1nccc(CNS(=O)(=O)c2cc([N+](=O)[O-])c(N)s2)n1.
What is the InChIKey of 5-amino-N-[(2-methylpyrimidin-4-yl)methyl]-4-nitrothiophene-2-sulfonamide?
The InChIKey is HNHMQBCYTBQHMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N5O4S2/c1-6-12-3-2-7(14-6)5-13-21(18,19)9-4-8(15(16)17)10(11)20-9/h2-4,13H,5,11H2,1H3.
What are the key properties of 5-amino-N-[(2-methylpyrimidin-4-yl)methyl]-4-nitrothiophene-2-sulfonamide?
5-amino-N-[(2-methylpyrimidin-4-yl)methyl]-4-nitrothiophene-2-sulfonamide has a molecular weight of 329.36 g/mol, XLogP of 0.82, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-[(2-methylpyrimidin-4-yl)methyl]-4-nitrothiophene-2-sulfonamide is sourced from PubChem (CID 80730863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).