4-bromo-N'-(2-methoxy-5-methylphenyl)sulfonyl-1H-pyrrole-2-carbohydrazide

C13H14BrN3O4S — CID 8823856

IUPAC4-bromo-N'-(2-methoxy-5-methylphenyl)sulfonyl-1H-pyrrole-2-carbohydrazide
SMILESCOc1ccc(C)cc1S(=O)(=O)NNC(=O)c1cc(Br)c[nH]1
InChIInChI=1S/C13H14BrN3O4S/c1-8-3-4-11(21-2)12(5-8)22(19,20)17-16-13(18)10-6-9(14)7-15-10/h3-7,15,17H,1-2H3,(H,16,18)
InChIKeyRMQKDXPGNIZCSM-UHFFFAOYSA-N
MW388.24 g/mol
LogP1.72
Rot. Bonds5

About 4-bromo-N'-(2-methoxy-5-methylphenyl)sulfonyl-1H-pyrrole-2-carbohydrazide

4-bromo-N'-(2-methoxy-5-methylphenyl)sulfonyl-1H-pyrrole-2-carbohydrazide (PubChem CID 8823856) has the molecular formula C13H14BrN3O4S and a molecular weight of 388.24 g/mol. Its IUPAC name is 4-bromo-N'-(2-methoxy-5-methylphenyl)sulfonyl-1H-pyrrole-2-carbohydrazide.

Molecular Properties

Compound Name4-bromo-N'-(2-methoxy-5-methylphenyl)sulfonyl-1H-pyrrole-2-carbohydrazide
PubChem CID8823856
Molecular FormulaC13H14BrN3O4S
Molecular Weight388.24 g/mol
Exact Mass386.99
IUPAC Name4-bromo-N'-(2-methoxy-5-methylphenyl)sulfonyl-1H-pyrrole-2-carbohydrazide
SMILESCOc1ccc(C)cc1S(=O)(=O)NNC(=O)c1cc(Br)c[nH]1
InChIInChI=1S/C13H14BrN3O4S/c1-8-3-4-11(21-2)12(5-8)22(19,20)17-16-13(18)10-6-9(14)7-15-10/h3-7,15,17H,1-2H3,(H,16,18)
InChIKeyRMQKDXPGNIZCSM-UHFFFAOYSA-N
XLogP1.72
TPSA100.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.24
LogP ≤ 51.72
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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Related Compounds

4-bromo-N'-(2,5-dimethoxyphenyl)sulfonyl-1H-pyrrole-2-carbohydrazide
CID 8823855
4-bromo-N'-[2-(2-methoxy-4-methylphenoxy)acetyl]-1H-pyrrole-2-carbohydrazide
CID 31597699
3,5-dimethoxy-N'-(2-methoxy-5-methylphenyl)sulfonylbenzohydrazide
CID 8515948
4-bromo-N'-(5-fluoro-2-methoxybenzoyl)-1H-pyrrole-2-carbohydrazide
CID 31116513
N'-(4-bromo-1H-pyrrole-2-carbonyl)-1-(2-methoxy-5-methylphenyl)pyrazole-3-carbohydrazide
CID 48673056
N'-(5-bromo-2-methoxyphenyl)sulfonylbenzohydrazide
CID 26966791
2-(3,5-dimethylphenoxy)-N'-(2-methoxy-5-methylphenyl)sulfonylacetohydrazide
CID 8515553
4-bromo-N'-(2,4-dimethylbenzoyl)-1H-pyrrole-2-carbohydrazide
CID 34280698
N'-(2-methoxy-5-nitrophenyl)sulfonyl-4-methylbenzohydrazide
CID 8823128
N'-(5-bromo-2-methoxyphenyl)sulfonylpropanehydrazide
CID 8505522
4-bromo-N'-naphthalen-2-ylsulfonyl-1H-pyrrole-2-carbohydrazide
CID 8823817
N'-(2-methoxy-5-methylphenyl)sulfonyl-2-(2-methylphenoxy)acetohydrazide
CID 8515456

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N'-(2-methoxy-5-methylphenyl)sulfonyl-1H-pyrrole-2-carbohydrazide?
The IUPAC name of 4-bromo-N'-(2-methoxy-5-methylphenyl)sulfonyl-1H-pyrrole-2-carbohydrazide (CID 8823856) is 4-bromo-N'-(2-methoxy-5-methylphenyl)sulfonyl-1H-pyrrole-2-carbohydrazide.
What is the SMILES notation for 4-bromo-N'-(2-methoxy-5-methylphenyl)sulfonyl-1H-pyrrole-2-carbohydrazide?
The canonical SMILES for 4-bromo-N'-(2-methoxy-5-methylphenyl)sulfonyl-1H-pyrrole-2-carbohydrazide is COc1ccc(C)cc1S(=O)(=O)NNC(=O)c1cc(Br)c[nH]1.
What is the InChIKey of 4-bromo-N'-(2-methoxy-5-methylphenyl)sulfonyl-1H-pyrrole-2-carbohydrazide?
The InChIKey is RMQKDXPGNIZCSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3O4S/c1-8-3-4-11(21-2)12(5-8)22(19,20)17-16-13(18)10-6-9(14)7-15-10/h3-7,15,17H,1-2H3,(H,16,18).
What are the key properties of 4-bromo-N'-(2-methoxy-5-methylphenyl)sulfonyl-1H-pyrrole-2-carbohydrazide?
4-bromo-N'-(2-methoxy-5-methylphenyl)sulfonyl-1H-pyrrole-2-carbohydrazide has a molecular weight of 388.24 g/mol, XLogP of 1.72, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N'-(2-methoxy-5-methylphenyl)sulfonyl-1H-pyrrole-2-carbohydrazide is sourced from PubChem (CID 8823856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).