4-bromo-1-methyl-N'-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]pyrrole-2-carbohydrazide

C14H13BrN4O5S — CID 16615874

IUPAC4-bromo-1-methyl-N'-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]pyrrole-2-carbohydrazide
SMILESCn1cc(Br)cc1C(=O)NNS(=O)(=O)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C14H13BrN4O5S/c1-19-6-8(15)4-11(19)14(21)17-18-25(22,23)9-2-3-12-10(5-9)16-13(20)7-24-12/h2-6,18H,7H2,1H3,(H,16,20)(H,17,21)
InChIKeyFPOUEKHZUICHIV-UHFFFAOYSA-N
MW429.25 g/mol
LogP0.74
Rot. Bonds4

About 4-bromo-1-methyl-N'-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]pyrrole-2-carbohydrazide

4-bromo-1-methyl-N'-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]pyrrole-2-carbohydrazide (PubChem CID 16615874) has the molecular formula C14H13BrN4O5S and a molecular weight of 429.25 g/mol. Its IUPAC name is 4-bromo-1-methyl-N'-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]pyrrole-2-carbohydrazide.

Molecular Properties

Compound Name4-bromo-1-methyl-N'-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]pyrrole-2-carbohydrazide
PubChem CID16615874
Molecular FormulaC14H13BrN4O5S
Molecular Weight429.25 g/mol
Exact Mass427.98
IUPAC Name4-bromo-1-methyl-N'-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]pyrrole-2-carbohydrazide
SMILESCn1cc(Br)cc1C(=O)NNS(=O)(=O)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C14H13BrN4O5S/c1-19-6-8(15)4-11(19)14(21)17-18-25(22,23)9-2-3-12-10(5-9)16-13(20)7-24-12/h2-6,18H,7H2,1H3,(H,16,20)(H,17,21)
InChIKeyFPOUEKHZUICHIV-UHFFFAOYSA-N
XLogP0.74
TPSA118.53 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.25
LogP ≤ 50.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-bromo-1-methyl-N'-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]pyrrole-2-carbohydrazide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-bromo-1-methyl-N-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrrole-2-carboxamide
CID 60698465
ethyl N-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonylamino]carbamate
CID 18270098
N'-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]pyridine-2-carbohydrazide
CID 16615764
N'-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide
CID 16615867
3-methoxy-N'-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]-4-propoxybenzohydrazide
CID 18281670
N-ethyl-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 15943400
1-methyl-3-[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonylamino]phenyl]urea
CID 46518720
N-[1-(4-bromophenyl)propyl]-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 55533608
N-[2-(methylamino)ethyl]-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 62658542
N-(3-acetylphenyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 22548261
2-[6-[[(1-methylpyrrole-2-carbonyl)amino]sulfamoyl]-3-oxo-1,4-benzoxazin-4-yl]acetic acid
CID 30766383
N-[2-(2,6-dimethylmorpholin-4-yl)ethyl]-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 55520811

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-methyl-N'-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]pyrrole-2-carbohydrazide?
The IUPAC name of 4-bromo-1-methyl-N'-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]pyrrole-2-carbohydrazide (CID 16615874) is 4-bromo-1-methyl-N'-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]pyrrole-2-carbohydrazide.
What is the SMILES notation for 4-bromo-1-methyl-N'-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]pyrrole-2-carbohydrazide?
The canonical SMILES for 4-bromo-1-methyl-N'-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]pyrrole-2-carbohydrazide is Cn1cc(Br)cc1C(=O)NNS(=O)(=O)c1ccc2c(c1)NC(=O)CO2.
What is the InChIKey of 4-bromo-1-methyl-N'-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]pyrrole-2-carbohydrazide?
The InChIKey is FPOUEKHZUICHIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN4O5S/c1-19-6-8(15)4-11(19)14(21)17-18-25(22,23)9-2-3-12-10(5-9)16-13(20)7-24-12/h2-6,18H,7H2,1H3,(H,16,20)(H,17,21).
What are the key properties of 4-bromo-1-methyl-N'-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]pyrrole-2-carbohydrazide?
4-bromo-1-methyl-N'-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]pyrrole-2-carbohydrazide has a molecular weight of 429.25 g/mol, XLogP of 0.74, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-methyl-N'-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]pyrrole-2-carbohydrazide is sourced from PubChem (CID 16615874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).