N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-5-nitrothiophene-2-carboxamide

C17H15N5O5S2 — CID 2392876

IUPACN-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-5-nitrothiophene-2-carboxamide
SMILESCc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc([N+](=O)[O-])s3)cc2)nc(C)n1
InChIInChI=1S/C17H15N5O5S2/c1-10-9-15(19-11(2)18-10)21-29(26,27)13-5-3-12(4-6-13)20-17(23)14-7-8-16(28-14)22(24)25/h3-9H,1-2H3,(H,20,23)(H,18,19,21)
InChIKeyHEUPJLHGYWGTAY-UHFFFAOYSA-N
MW433.47 g/mol
LogP3.12
Rot. Bonds6

About N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-5-nitrothiophene-2-carboxamide

N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-5-nitrothiophene-2-carboxamide (PubChem CID 2392876) has the molecular formula C17H15N5O5S2 and a molecular weight of 433.47 g/mol. Its IUPAC name is N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-5-nitrothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-5-nitrothiophene-2-carboxamide
PubChem CID2392876
Molecular FormulaC17H15N5O5S2
Molecular Weight433.47 g/mol
Exact Mass433.05
IUPAC NameN-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-5-nitrothiophene-2-carboxamide
SMILESCc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc([N+](=O)[O-])s3)cc2)nc(C)n1
InChIInChI=1S/C17H15N5O5S2/c1-10-9-15(19-11(2)18-10)21-29(26,27)13-5-3-12(4-6-13)20-17(23)14-7-8-16(28-14)22(24)25/h3-9H,1-2H3,(H,20,23)(H,18,19,21)
InChIKeyHEUPJLHGYWGTAY-UHFFFAOYSA-N
XLogP3.12
TPSA144.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.47
LogP ≤ 53.12
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 N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-5-nitrothiophene-2-carboxamide?
The IUPAC name of N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-5-nitrothiophene-2-carboxamide (CID 2392876) is N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-5-nitrothiophene-2-carboxamide.
What is the SMILES notation for N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-5-nitrothiophene-2-carboxamide?
The canonical SMILES for N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-5-nitrothiophene-2-carboxamide is Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc([N+](=O)[O-])s3)cc2)nc(C)n1.
What is the InChIKey of N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-5-nitrothiophene-2-carboxamide?
The InChIKey is HEUPJLHGYWGTAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5O5S2/c1-10-9-15(19-11(2)18-10)21-29(26,27)13-5-3-12(4-6-13)20-17(23)14-7-8-16(28-14)22(24)25/h3-9H,1-2H3,(H,20,23)(H,18,19,21).
What are the key properties of N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-5-nitrothiophene-2-carboxamide?
N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-5-nitrothiophene-2-carboxamide has a molecular weight of 433.47 g/mol, XLogP of 3.12, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-5-nitrothiophene-2-carboxamide is sourced from PubChem (CID 2392876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).