4-fluoro-N-[2-oxo-3-[C-phenyl-N-[4-(pyrrolidin-1-ylmethyl)phenyl]carbonimidoyl]-1,3-dihydroindol-5-yl]benzenesulfonamide

About 4-fluoro-N-[2-oxo-3-[C-phenyl-N-[4-(pyrrolidin-1-ylmethyl)phenyl]carbonimidoyl]-1,3-dihydroindol-5-yl]benzenesulfonamide

4-fluoro-N-[2-oxo-3-[C-phenyl-N-[4-(pyrrolidin-1-ylmethyl)phenyl]carbonimidoyl]-1,3-dihydroindol-5-yl]benzenesulfonamide (PubChem CID 91384670) has the molecular formula C32H29FN4O3S and a molecular weight of 568.67 g/mol. Its IUPAC name is 4-fluoro-N-[2-oxo-3-[C-phenyl-N-[4-(pyrrolidin-1-ylmethyl)phenyl]carbonimidoyl]-1,3-dihydroindol-5-yl]benzenesulfonamide.

Molecular Properties

Compound Name	4-fluoro-N-[2-oxo-3-[C-phenyl-N-[4-(pyrrolidin-1-ylmethyl)phenyl]carbonimidoyl]-1,3-dihydroindol-5-yl]benzenesulfonamide
PubChem CID	91384670
Molecular Formula	C32H29FN4O3S
Molecular Weight	568.67 g/mol
Exact Mass	568.19
IUPAC Name	4-fluoro-N-[2-oxo-3-[C-phenyl-N-[4-(pyrrolidin-1-ylmethyl)phenyl]carbonimidoyl]-1,3-dihydroindol-5-yl]benzenesulfonamide
SMILES	O=C1Nc2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2C1/C(=N/c1ccc(CN2CCCC2)cc1)c1ccccc1
InChI	InChI=1S/C32H29FN4O3S/c33-24-10-15-27(16-11-24)41(39,40)36-26-14-17-29-28(20-26)30(32(38)35-29)31(23-6-2-1-3-7-23)34-25-12-8-22(9-13-25)21-37-18-4-5-19-37/h1-3,6-17,20,30,36H,4-5,18-19,21H2,(H,35,38)/b34-31+
InChIKey	BYIHFTUVPUHDLU-WUVHBKSUSA-N
XLogP	6.08
TPSA	90.87 Å²
H-Bond Donors	2
H-Bond Acceptors	5
Rotatable Bonds	8
Heavy Atoms	41
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.67
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'imine_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[2-oxo-3-[C-phenyl-N-[4-(pyrrolidin-1-ylmethyl)phenyl]carbonimidoyl]-1,3-dihydroindol-5-yl]benzenesulfonamide?

The IUPAC name of 4-fluoro-N-[2-oxo-3-[C-phenyl-N-[4-(pyrrolidin-1-ylmethyl)phenyl]carbonimidoyl]-1,3-dihydroindol-5-yl]benzenesulfonamide (CID 91384670) is 4-fluoro-N-[2-oxo-3-[C-phenyl-N-[4-(pyrrolidin-1-ylmethyl)phenyl]carbonimidoyl]-1,3-dihydroindol-5-yl]benzenesulfonamide.

What is the SMILES notation for 4-fluoro-N-[2-oxo-3-[C-phenyl-N-[4-(pyrrolidin-1-ylmethyl)phenyl]carbonimidoyl]-1,3-dihydroindol-5-yl]benzenesulfonamide?

The canonical SMILES for 4-fluoro-N-[2-oxo-3-[C-phenyl-N-[4-(pyrrolidin-1-ylmethyl)phenyl]carbonimidoyl]-1,3-dihydroindol-5-yl]benzenesulfonamide is O=C1Nc2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2C1/C(=N/c1ccc(CN2CCCC2)cc1)c1ccccc1.

What is the InChIKey of 4-fluoro-N-[2-oxo-3-[C-phenyl-N-[4-(pyrrolidin-1-ylmethyl)phenyl]carbonimidoyl]-1,3-dihydroindol-5-yl]benzenesulfonamide?

The InChIKey is BYIHFTUVPUHDLU-WUVHBKSUSA-N. The full InChI is InChI=1S/C32H29FN4O3S/c33-24-10-15-27(16-11-24)41(39,40)36-26-14-17-29-28(20-26)30(32(38)35-29)31(23-6-2-1-3-7-23)34-25-12-8-22(9-13-25)21-37-18-4-5-19-37/h1-3,6-17,20,30,36H,4-5,18-19,21H2,(H,35,38)/b34-31+.

What are the key properties of 4-fluoro-N-[2-oxo-3-[C-phenyl-N-[4-(pyrrolidin-1-ylmethyl)phenyl]carbonimidoyl]-1,3-dihydroindol-5-yl]benzenesulfonamide?

4-fluoro-N-[2-oxo-3-[C-phenyl-N-[4-(pyrrolidin-1-ylmethyl)phenyl]carbonimidoyl]-1,3-dihydroindol-5-yl]benzenesulfonamide has a molecular weight of 568.67 g/mol, XLogP of 6.08, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-fluoro-N-[2-oxo-3-[C-phenyl-N-[4-(pyrrolidin-1-ylmethyl)phenyl]carbonimidoyl]-1,3-dihydroindol-5-yl]benzenesulfonamide is sourced from PubChem (CID 91384670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).