4-bromo-N'-(5-ethylthiophen-2-yl)sulfonyl-1H-pyrrole-2-carbohydrazide

C11H12BrN3O3S2 — CID 47309916

IUPAC4-bromo-N'-(5-ethylthiophen-2-yl)sulfonyl-1H-pyrrole-2-carbohydrazide
SMILESCCc1ccc(S(=O)(=O)NNC(=O)c2cc(Br)c[nH]2)s1
InChIInChI=1S/C11H12BrN3O3S2/c1-2-8-3-4-10(19-8)20(17,18)15-14-11(16)9-5-7(12)6-13-9/h3-6,13,15H,2H2,1H3,(H,14,16)
InChIKeyNFPCTOJZQKAMOP-UHFFFAOYSA-N
MW378.27 g/mol
LogP2.02
Rot. Bonds5

About 4-bromo-N'-(5-ethylthiophen-2-yl)sulfonyl-1H-pyrrole-2-carbohydrazide

4-bromo-N'-(5-ethylthiophen-2-yl)sulfonyl-1H-pyrrole-2-carbohydrazide (PubChem CID 47309916) has the molecular formula C11H12BrN3O3S2 and a molecular weight of 378.27 g/mol. Its IUPAC name is 4-bromo-N'-(5-ethylthiophen-2-yl)sulfonyl-1H-pyrrole-2-carbohydrazide.

Molecular Properties

Compound Name4-bromo-N'-(5-ethylthiophen-2-yl)sulfonyl-1H-pyrrole-2-carbohydrazide
PubChem CID47309916
Molecular FormulaC11H12BrN3O3S2
Molecular Weight378.27 g/mol
Exact Mass376.95
IUPAC Name4-bromo-N'-(5-ethylthiophen-2-yl)sulfonyl-1H-pyrrole-2-carbohydrazide
SMILESCCc1ccc(S(=O)(=O)NNC(=O)c2cc(Br)c[nH]2)s1
InChIInChI=1S/C11H12BrN3O3S2/c1-2-8-3-4-10(19-8)20(17,18)15-14-11(16)9-5-7(12)6-13-9/h3-6,13,15H,2H2,1H3,(H,14,16)
InChIKeyNFPCTOJZQKAMOP-UHFFFAOYSA-N
XLogP2.02
TPSA91.06 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.27
LogP ≤ 52.02
H-Bond Donors ≤ 53
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 4-bromo-N'-(5-ethylthiophen-2-yl)sulfonyl-1H-pyrrole-2-carbohydrazide?
The IUPAC name of 4-bromo-N'-(5-ethylthiophen-2-yl)sulfonyl-1H-pyrrole-2-carbohydrazide (CID 47309916) is 4-bromo-N'-(5-ethylthiophen-2-yl)sulfonyl-1H-pyrrole-2-carbohydrazide.
What is the SMILES notation for 4-bromo-N'-(5-ethylthiophen-2-yl)sulfonyl-1H-pyrrole-2-carbohydrazide?
The canonical SMILES for 4-bromo-N'-(5-ethylthiophen-2-yl)sulfonyl-1H-pyrrole-2-carbohydrazide is CCc1ccc(S(=O)(=O)NNC(=O)c2cc(Br)c[nH]2)s1.
What is the InChIKey of 4-bromo-N'-(5-ethylthiophen-2-yl)sulfonyl-1H-pyrrole-2-carbohydrazide?
The InChIKey is NFPCTOJZQKAMOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrN3O3S2/c1-2-8-3-4-10(19-8)20(17,18)15-14-11(16)9-5-7(12)6-13-9/h3-6,13,15H,2H2,1H3,(H,14,16).
What are the key properties of 4-bromo-N'-(5-ethylthiophen-2-yl)sulfonyl-1H-pyrrole-2-carbohydrazide?
4-bromo-N'-(5-ethylthiophen-2-yl)sulfonyl-1H-pyrrole-2-carbohydrazide has a molecular weight of 378.27 g/mol, XLogP of 2.02, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N'-(5-ethylthiophen-2-yl)sulfonyl-1H-pyrrole-2-carbohydrazide is sourced from PubChem (CID 47309916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).