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

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

4-methyl-N-[2-oxo-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-1,3-dihydroindol-5-yl]benzenesulfonamide (PubChem CID 91568038) has the molecular formula C34H34N4O3S and a molecular weight of 578.74 g/mol. Its IUPAC name is 4-methyl-N-[2-oxo-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-1,3-dihydroindol-5-yl]benzenesulfonamide.

Molecular Properties

Compound Name	4-methyl-N-[2-oxo-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-1,3-dihydroindol-5-yl]benzenesulfonamide
PubChem CID	91568038
Molecular Formula	C34H34N4O3S
Molecular Weight	578.74 g/mol
Exact Mass	578.24
IUPAC Name	4-methyl-N-[2-oxo-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-1,3-dihydroindol-5-yl]benzenesulfonamide
SMILES	Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(/C(=N/c2ccc(CN4CCCCC4)cc2)c2ccccc2)C(=O)N3)cc1
InChI	InChI=1S/C34H34N4O3S/c1-24-10-17-29(18-11-24)42(40,41)37-28-16-19-31-30(22-28)32(34(39)36-31)33(26-8-4-2-5-9-26)35-27-14-12-25(13-15-27)23-38-20-6-3-7-21-38/h2,4-5,8-19,22,32,37H,3,6-7,20-21,23H2,1H3,(H,36,39)/b35-33+
InChIKey	BKEPUTGGLPXCEX-LAPDZXRHSA-N
XLogP	6.64
TPSA	90.87 Å²
H-Bond Donors	2
H-Bond Acceptors	5
Rotatable Bonds	8
Heavy Atoms	42
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.74
LogP ≤ 5	6.64
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-methyl-N-[2-oxo-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-1,3-dihydroindol-5-yl]benzenesulfonamide?

The IUPAC name of 4-methyl-N-[2-oxo-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-1,3-dihydroindol-5-yl]benzenesulfonamide (CID 91568038) is 4-methyl-N-[2-oxo-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-1,3-dihydroindol-5-yl]benzenesulfonamide.

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

The canonical SMILES for 4-methyl-N-[2-oxo-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-1,3-dihydroindol-5-yl]benzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(/C(=N/c2ccc(CN4CCCCC4)cc2)c2ccccc2)C(=O)N3)cc1.

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

The InChIKey is BKEPUTGGLPXCEX-LAPDZXRHSA-N. The full InChI is InChI=1S/C34H34N4O3S/c1-24-10-17-29(18-11-24)42(40,41)37-28-16-19-31-30(22-28)32(34(39)36-31)33(26-8-4-2-5-9-26)35-27-14-12-25(13-15-27)23-38-20-6-3-7-21-38/h2,4-5,8-19,22,32,37H,3,6-7,20-21,23H2,1H3,(H,36,39)/b35-33+.

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

4-methyl-N-[2-oxo-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-1,3-dihydroindol-5-yl]benzenesulfonamide has a molecular weight of 578.74 g/mol, XLogP of 6.64, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-N-[2-oxo-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-1,3-dihydroindol-5-yl]benzenesulfonamide is sourced from PubChem (CID 91568038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).