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

C21H19FN4O3S — CID 177376974

IUPAC2-fluoro-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)c3ccccc3F)cc21
InChIInChI=1S/C21H19FN4O3S/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)
InChIKeyNBIKVVDURUWVJW-UHFFFAOYSA-N
MW426.47 g/mol
LogP3.77
Rot. Bonds4

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

2-fluoro-N-[6-(1-methylpyrazol-4-yl)-2-oxo-3-propan-2-ylidene-1H-indol-5-yl]benzenesulfonamide (PubChem CID 177376974) has the molecular formula C21H19FN4O3S and a molecular weight of 426.47 g/mol. Its IUPAC name is 2-fluoro-N-[6-(1-methylpyrazol-4-yl)-2-oxo-3-propan-2-ylidene-1H-indol-5-yl]benzenesulfonamide.

Molecular Properties

Compound Name2-fluoro-N-[6-(1-methylpyrazol-4-yl)-2-oxo-3-propan-2-ylidene-1H-indol-5-yl]benzenesulfonamide
PubChem CID177376974
Molecular FormulaC21H19FN4O3S
Molecular Weight426.47 g/mol
Exact Mass426.12
IUPAC Name2-fluoro-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)c3ccccc3F)cc21
InChIInChI=1S/C21H19FN4O3S/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)
InChIKeyNBIKVVDURUWVJW-UHFFFAOYSA-N
XLogP3.77
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 53.77
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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Related Compounds

CID 155549078
CID 155549078
CID 16324867
CID 16324867
CID 71567009
CID 71567009
CID 71568897
CID 71568897
CID 71567143
CID 71567143
CID 94146587
CID 94146587
CID 155562141
CID 155562141
CID 168270144
CID 168270144
CID 177376973
CID 177376973
CID 177376976
CID 177376976
CID 91624455
CID 91624455
CID 23017314
CID 23017314

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[6-(1-methylpyrazol-4-yl)-2-oxo-3-propan-2-ylidene-1H-indol-5-yl]benzenesulfonamide?
The IUPAC name of 2-fluoro-N-[6-(1-methylpyrazol-4-yl)-2-oxo-3-propan-2-ylidene-1H-indol-5-yl]benzenesulfonamide (CID 177376974) is 2-fluoro-N-[6-(1-methylpyrazol-4-yl)-2-oxo-3-propan-2-ylidene-1H-indol-5-yl]benzenesulfonamide.
What is the SMILES notation for 2-fluoro-N-[6-(1-methylpyrazol-4-yl)-2-oxo-3-propan-2-ylidene-1H-indol-5-yl]benzenesulfonamide?
The canonical SMILES for 2-fluoro-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)c3ccccc3F)cc21.
What is the InChIKey of 2-fluoro-N-[6-(1-methylpyrazol-4-yl)-2-oxo-3-propan-2-ylidene-1H-indol-5-yl]benzenesulfonamide?
The InChIKey is NBIKVVDURUWVJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN4O3S/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-fluoro-N-[6-(1-methylpyrazol-4-yl)-2-oxo-3-propan-2-ylidene-1H-indol-5-yl]benzenesulfonamide?
2-fluoro-N-[6-(1-methylpyrazol-4-yl)-2-oxo-3-propan-2-ylidene-1H-indol-5-yl]benzenesulfonamide has a molecular weight of 426.47 g/mol, XLogP of 3.77, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[6-(1-methylpyrazol-4-yl)-2-oxo-3-propan-2-ylidene-1H-indol-5-yl]benzenesulfonamide is sourced from PubChem (CID 177376974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).