N'-(benzenesulfonyl)-4-bromo-1-methylpyrrole-2-carbohydrazide

C12H12BrN3O3S — CID 17423214

IUPACN'-(benzenesulfonyl)-4-bromo-1-methylpyrrole-2-carbohydrazide
SMILESCn1cc(Br)cc1C(=O)NNS(=O)(=O)c1ccccc1
InChIInChI=1S/C12H12BrN3O3S/c1-16-8-9(13)7-11(16)12(17)14-15-20(18,19)10-5-3-2-4-6-10/h2-8,15H,1H3,(H,14,17)
InChIKeyPVYATGIKPBACJQ-UHFFFAOYSA-N
MW358.22 g/mol
LogP1.41
Rot. Bonds4

About N'-(benzenesulfonyl)-4-bromo-1-methylpyrrole-2-carbohydrazide

N'-(benzenesulfonyl)-4-bromo-1-methylpyrrole-2-carbohydrazide (PubChem CID 17423214) has the molecular formula C12H12BrN3O3S and a molecular weight of 358.22 g/mol. Its IUPAC name is N'-(benzenesulfonyl)-4-bromo-1-methylpyrrole-2-carbohydrazide.

Molecular Properties

Compound NameN'-(benzenesulfonyl)-4-bromo-1-methylpyrrole-2-carbohydrazide
PubChem CID17423214
Molecular FormulaC12H12BrN3O3S
Molecular Weight358.22 g/mol
Exact Mass356.98
IUPAC NameN'-(benzenesulfonyl)-4-bromo-1-methylpyrrole-2-carbohydrazide
SMILESCn1cc(Br)cc1C(=O)NNS(=O)(=O)c1ccccc1
InChIInChI=1S/C12H12BrN3O3S/c1-16-8-9(13)7-11(16)12(17)14-15-20(18,19)10-5-3-2-4-6-10/h2-8,15H,1H3,(H,14,17)
InChIKeyPVYATGIKPBACJQ-UHFFFAOYSA-N
XLogP1.41
TPSA80.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.22
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-(benzenesulfonyl)-4-bromo-1-methylpyrrole-2-carbohydrazide?
The IUPAC name of N'-(benzenesulfonyl)-4-bromo-1-methylpyrrole-2-carbohydrazide (CID 17423214) is N'-(benzenesulfonyl)-4-bromo-1-methylpyrrole-2-carbohydrazide.
What is the SMILES notation for N'-(benzenesulfonyl)-4-bromo-1-methylpyrrole-2-carbohydrazide?
The canonical SMILES for N'-(benzenesulfonyl)-4-bromo-1-methylpyrrole-2-carbohydrazide is Cn1cc(Br)cc1C(=O)NNS(=O)(=O)c1ccccc1.
What is the InChIKey of N'-(benzenesulfonyl)-4-bromo-1-methylpyrrole-2-carbohydrazide?
The InChIKey is PVYATGIKPBACJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN3O3S/c1-16-8-9(13)7-11(16)12(17)14-15-20(18,19)10-5-3-2-4-6-10/h2-8,15H,1H3,(H,14,17).
What are the key properties of N'-(benzenesulfonyl)-4-bromo-1-methylpyrrole-2-carbohydrazide?
N'-(benzenesulfonyl)-4-bromo-1-methylpyrrole-2-carbohydrazide has a molecular weight of 358.22 g/mol, XLogP of 1.41, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(benzenesulfonyl)-4-bromo-1-methylpyrrole-2-carbohydrazide is sourced from PubChem (CID 17423214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).