5-amino-N-[(1-methylpyrazol-4-yl)methyl]-2-nitrobenzenesulfonamide

C11H13N5O4S — CID 62158520

IUPAC5-amino-N-[(1-methylpyrazol-4-yl)methyl]-2-nitrobenzenesulfonamide
SMILESCn1cc(CNS(=O)(=O)c2cc(N)ccc2[N+](=O)[O-])cn1
InChIInChI=1S/C11H13N5O4S/c1-15-7-8(5-13-15)6-14-21(19,20)11-4-9(12)2-3-10(11)16(17)18/h2-5,7,14H,6,12H2,1H3
InChIKeyHDYJIYCNWGSKNI-UHFFFAOYSA-N
MW311.32 g/mol
LogP0.39
Rot. Bonds5

About 5-amino-N-[(1-methylpyrazol-4-yl)methyl]-2-nitrobenzenesulfonamide

5-amino-N-[(1-methylpyrazol-4-yl)methyl]-2-nitrobenzenesulfonamide (PubChem CID 62158520) has the molecular formula C11H13N5O4S and a molecular weight of 311.32 g/mol. Its IUPAC name is 5-amino-N-[(1-methylpyrazol-4-yl)methyl]-2-nitrobenzenesulfonamide.

Molecular Properties

Compound Name5-amino-N-[(1-methylpyrazol-4-yl)methyl]-2-nitrobenzenesulfonamide
PubChem CID62158520
Molecular FormulaC11H13N5O4S
Molecular Weight311.32 g/mol
Exact Mass311.07
IUPAC Name5-amino-N-[(1-methylpyrazol-4-yl)methyl]-2-nitrobenzenesulfonamide
SMILESCn1cc(CNS(=O)(=O)c2cc(N)ccc2[N+](=O)[O-])cn1
InChIInChI=1S/C11H13N5O4S/c1-15-7-8(5-13-15)6-14-21(19,20)11-4-9(12)2-3-10(11)16(17)18/h2-5,7,14H,6,12H2,1H3
InChIKeyHDYJIYCNWGSKNI-UHFFFAOYSA-N
XLogP0.39
TPSA133.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.32
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-amino-2-methyl-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide
CID 61351156
5-amino-N-[(1-methylpyrazol-4-yl)methyl]-2-nitrobenzamide
CID 62185630
2-amino-4-bromo-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide
CID 61350401
5-(aminomethyl)-2,3-dimethyl-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide
CID 106018285
3-amino-4-[(1-methylpyrazol-4-yl)methylsulfamoyl]benzamide
CID 81466386
5-amino-2-nitro-N-(pyridazin-3-ylmethyl)benzenesulfonamide
CID 106897606
5-(aminomethyl)-2-chloro-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide
CID 106018200
3-amino-2-bromo-5-chloro-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide
CID 62956906
2-amino-3,6-dimethyl-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide
CID 103171325
5-amino-N-(4-methylpentyl)-2-nitrobenzenesulfonamide
CID 63004393
5-amino-N-[2-[cyclopropyl(methyl)amino]ethyl]-2-nitrobenzenesulfonamide
CID 62978388
6-N-methyl-2-N-[(1-methylpyrazol-4-yl)methyl]-3-nitropyridine-2,6-diamine
CID 80816559

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-[(1-methylpyrazol-4-yl)methyl]-2-nitrobenzenesulfonamide?
The IUPAC name of 5-amino-N-[(1-methylpyrazol-4-yl)methyl]-2-nitrobenzenesulfonamide (CID 62158520) is 5-amino-N-[(1-methylpyrazol-4-yl)methyl]-2-nitrobenzenesulfonamide.
What is the SMILES notation for 5-amino-N-[(1-methylpyrazol-4-yl)methyl]-2-nitrobenzenesulfonamide?
The canonical SMILES for 5-amino-N-[(1-methylpyrazol-4-yl)methyl]-2-nitrobenzenesulfonamide is Cn1cc(CNS(=O)(=O)c2cc(N)ccc2[N+](=O)[O-])cn1.
What is the InChIKey of 5-amino-N-[(1-methylpyrazol-4-yl)methyl]-2-nitrobenzenesulfonamide?
The InChIKey is HDYJIYCNWGSKNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5O4S/c1-15-7-8(5-13-15)6-14-21(19,20)11-4-9(12)2-3-10(11)16(17)18/h2-5,7,14H,6,12H2,1H3.
What are the key properties of 5-amino-N-[(1-methylpyrazol-4-yl)methyl]-2-nitrobenzenesulfonamide?
5-amino-N-[(1-methylpyrazol-4-yl)methyl]-2-nitrobenzenesulfonamide has a molecular weight of 311.32 g/mol, XLogP of 0.39, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-[(1-methylpyrazol-4-yl)methyl]-2-nitrobenzenesulfonamide is sourced from PubChem (CID 62158520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).