5-bromo-N-(2,5-dimethylpyrazol-3-yl)-2-nitrobenzenesulfonamide

C11H11BrN4O4S — CID 61016944

IUPAC5-bromo-N-(2,5-dimethylpyrazol-3-yl)-2-nitrobenzenesulfonamide
SMILESCc1cc(NS(=O)(=O)c2cc(Br)ccc2[N+](=O)[O-])n(C)n1
InChIInChI=1S/C11H11BrN4O4S/c1-7-5-11(15(2)13-7)14-21(19,20)10-6-8(12)3-4-9(10)16(17)18/h3-6,14H,1-2H3
InChIKeyDCXQNHQKQSZGDC-UHFFFAOYSA-N
MW375.20 g/mol
LogP2.20
Rot. Bonds4

About 5-bromo-N-(2,5-dimethylpyrazol-3-yl)-2-nitrobenzenesulfonamide

5-bromo-N-(2,5-dimethylpyrazol-3-yl)-2-nitrobenzenesulfonamide (PubChem CID 61016944) has the molecular formula C11H11BrN4O4S and a molecular weight of 375.20 g/mol. Its IUPAC name is 5-bromo-N-(2,5-dimethylpyrazol-3-yl)-2-nitrobenzenesulfonamide.

Molecular Properties

Compound Name5-bromo-N-(2,5-dimethylpyrazol-3-yl)-2-nitrobenzenesulfonamide
PubChem CID61016944
Molecular FormulaC11H11BrN4O4S
Molecular Weight375.20 g/mol
Exact Mass373.97
IUPAC Name5-bromo-N-(2,5-dimethylpyrazol-3-yl)-2-nitrobenzenesulfonamide
SMILESCc1cc(NS(=O)(=O)c2cc(Br)ccc2[N+](=O)[O-])n(C)n1
InChIInChI=1S/C11H11BrN4O4S/c1-7-5-11(15(2)13-7)14-21(19,20)10-6-8(12)3-4-9(10)16(17)18/h3-6,14H,1-2H3
InChIKeyDCXQNHQKQSZGDC-UHFFFAOYSA-N
XLogP2.20
TPSA107.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.20
LogP ≤ 52.20
H-Bond Donors ≤ 51
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 5-bromo-N-(2,5-dimethylpyrazol-3-yl)-2-nitrobenzenesulfonamide?
The IUPAC name of 5-bromo-N-(2,5-dimethylpyrazol-3-yl)-2-nitrobenzenesulfonamide (CID 61016944) is 5-bromo-N-(2,5-dimethylpyrazol-3-yl)-2-nitrobenzenesulfonamide.
What is the SMILES notation for 5-bromo-N-(2,5-dimethylpyrazol-3-yl)-2-nitrobenzenesulfonamide?
The canonical SMILES for 5-bromo-N-(2,5-dimethylpyrazol-3-yl)-2-nitrobenzenesulfonamide is Cc1cc(NS(=O)(=O)c2cc(Br)ccc2[N+](=O)[O-])n(C)n1.
What is the InChIKey of 5-bromo-N-(2,5-dimethylpyrazol-3-yl)-2-nitrobenzenesulfonamide?
The InChIKey is DCXQNHQKQSZGDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrN4O4S/c1-7-5-11(15(2)13-7)14-21(19,20)10-6-8(12)3-4-9(10)16(17)18/h3-6,14H,1-2H3.
What are the key properties of 5-bromo-N-(2,5-dimethylpyrazol-3-yl)-2-nitrobenzenesulfonamide?
5-bromo-N-(2,5-dimethylpyrazol-3-yl)-2-nitrobenzenesulfonamide has a molecular weight of 375.20 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(2,5-dimethylpyrazol-3-yl)-2-nitrobenzenesulfonamide is sourced from PubChem (CID 61016944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).