2-bromo-N-[6-(1-methylpyrazol-4-yl)-2-oxo-3-propan-2-ylidene-1H-indol-5-yl]benzenesulfonamide

C21H19BrN4O3S — CID 177376973

IUPAC2-bromo-N-[6-(1-methylpyrazol-4-yl)-2-oxo-3-propan-2-ylidene-1H-indol-5-yl]benzenesulfonamide
SMILESCC(C)=C1C(=O)Nc2cc(-c3cnn(C)c3)c(NS(=O)(=O)c3ccccc3Br)cc21
InChIInChI=1S/C21H19BrN4O3S/c1-12(2)20-15-9-18(25-30(28,29)19-7-5-4-6-16(19)22)14(8-17(15)24-21(20)27)13-10-23-26(3)11-13/h4-11,25H,1-3H3,(H,24,27)
InChIKeyZQWSNHJCGVCTQF-UHFFFAOYSA-N
MW487.38 g/mol
LogP4.40
Rot. Bonds4

About 2-bromo-N-[6-(1-methylpyrazol-4-yl)-2-oxo-3-propan-2-ylidene-1H-indol-5-yl]benzenesulfonamide

2-bromo-N-[6-(1-methylpyrazol-4-yl)-2-oxo-3-propan-2-ylidene-1H-indol-5-yl]benzenesulfonamide (PubChem CID 177376973) has the molecular formula C21H19BrN4O3S and a molecular weight of 487.38 g/mol. Its IUPAC name is 2-bromo-N-[6-(1-methylpyrazol-4-yl)-2-oxo-3-propan-2-ylidene-1H-indol-5-yl]benzenesulfonamide.

Molecular Properties

Compound Name2-bromo-N-[6-(1-methylpyrazol-4-yl)-2-oxo-3-propan-2-ylidene-1H-indol-5-yl]benzenesulfonamide
PubChem CID177376973
Molecular FormulaC21H19BrN4O3S
Molecular Weight487.38 g/mol
Exact Mass486.04
IUPAC Name2-bromo-N-[6-(1-methylpyrazol-4-yl)-2-oxo-3-propan-2-ylidene-1H-indol-5-yl]benzenesulfonamide
SMILESCC(C)=C1C(=O)Nc2cc(-c3cnn(C)c3)c(NS(=O)(=O)c3ccccc3Br)cc21
InChIInChI=1S/C21H19BrN4O3S/c1-12(2)20-15-9-18(25-30(28,29)19-7-5-4-6-16(19)22)14(8-17(15)24-21(20)27)13-10-23-26(3)11-13/h4-11,25H,1-3H3,(H,24,27)
InChIKeyZQWSNHJCGVCTQF-UHFFFAOYSA-N
XLogP4.40
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.38
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[6-(1-methylpyrazol-4-yl)-2-oxo-3-propan-2-ylidene-1H-indol-5-yl]benzenesulfonamide?
The IUPAC name of 2-bromo-N-[6-(1-methylpyrazol-4-yl)-2-oxo-3-propan-2-ylidene-1H-indol-5-yl]benzenesulfonamide (CID 177376973) is 2-bromo-N-[6-(1-methylpyrazol-4-yl)-2-oxo-3-propan-2-ylidene-1H-indol-5-yl]benzenesulfonamide.
What is the SMILES notation for 2-bromo-N-[6-(1-methylpyrazol-4-yl)-2-oxo-3-propan-2-ylidene-1H-indol-5-yl]benzenesulfonamide?
The canonical SMILES for 2-bromo-N-[6-(1-methylpyrazol-4-yl)-2-oxo-3-propan-2-ylidene-1H-indol-5-yl]benzenesulfonamide is CC(C)=C1C(=O)Nc2cc(-c3cnn(C)c3)c(NS(=O)(=O)c3ccccc3Br)cc21.
What is the InChIKey of 2-bromo-N-[6-(1-methylpyrazol-4-yl)-2-oxo-3-propan-2-ylidene-1H-indol-5-yl]benzenesulfonamide?
The InChIKey is ZQWSNHJCGVCTQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrN4O3S/c1-12(2)20-15-9-18(25-30(28,29)19-7-5-4-6-16(19)22)14(8-17(15)24-21(20)27)13-10-23-26(3)11-13/h4-11,25H,1-3H3,(H,24,27).
What are the key properties of 2-bromo-N-[6-(1-methylpyrazol-4-yl)-2-oxo-3-propan-2-ylidene-1H-indol-5-yl]benzenesulfonamide?
2-bromo-N-[6-(1-methylpyrazol-4-yl)-2-oxo-3-propan-2-ylidene-1H-indol-5-yl]benzenesulfonamide has a molecular weight of 487.38 g/mol, XLogP of 4.40, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[6-(1-methylpyrazol-4-yl)-2-oxo-3-propan-2-ylidene-1H-indol-5-yl]benzenesulfonamide is sourced from PubChem (CID 177376973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).