N-[[5-[[1-[2-[(2-methylquinolin-4-yl)carbamoylamino]ethyl]pyrrolidin-3-yl]sulfamoyl]thiophen-2-yl]methyl]benzamide

C29H32N6O4S2 — CID 10196806

About N-[[5-[[1-[2-[(2-methylquinolin-4-yl)carbamoylamino]ethyl]pyrrolidin-3-yl]sulfamoyl]thiophen-2-yl]methyl]benzamide

N-[[5-[[1-[2-[(2-methylquinolin-4-yl)carbamoylamino]ethyl]pyrrolidin-3-yl]sulfamoyl]thiophen-2-yl]methyl]benzamide (PubChem CID 10196806) has the molecular formula C29H32N6O4S2 and a molecular weight of 592.75 g/mol. Its IUPAC name is N-[[5-[[1-[2-[(2-methylquinolin-4-yl)carbamoylamino]ethyl]pyrrolidin-3-yl]sulfamoyl]thiophen-2-yl]methyl]benzamide.

Molecular Properties

• Compound Name: N-[[5-[[1-[2-[(2-methylquinolin-4-yl)carbamoylamino]ethyl]pyrrolidin-3-yl]sulfamoyl]thiophen-2-yl]methyl]benzamide
• PubChem CID: 10196806
• Molecular Formula: C29H32N6O4S2
• Molecular Weight: 592.75 g/mol
• Exact Mass: 592.19
• IUPAC Name: N-[[5-[[1-[2-[(2-methylquinolin-4-yl)carbamoylamino]ethyl]pyrrolidin-3-yl]sulfamoyl]thiophen-2-yl]methyl]benzamide
• SMILES: Cc1cc(NC(=O)NCCN2CCC(NS(=O)(=O)c3ccc(CNC(=O)c4ccccc4)s3)C2)c2ccccc2n1
• InChI: InChI=1S/C29H32N6O4S2/c1-20-17-26(24-9-5-6-10-25(24)32-20)33-29(37)30-14-16-35-15-13-22(19-35)34-41(38,39)27-12-11-23(40-27)18-31-28(36)21-7-3-2-4-8-21/h2-12,17,22,34H,13-16,18-19H2,1H3,(H,31,36)(H2,30,32,33,37)
• InChIKey: BPQLOZIECHGHNU-UHFFFAOYSA-N
• XLogP: 3.71
• TPSA: 132.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.75
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[[5-[[1-[2-[(2-methylquinolin-4-yl)carbamoylamino]ethyl]pyrrolidin-3-yl]sulfamoyl]thiophen-2-yl]methyl]benzamide?

The IUPAC name of N-[[5-[[1-[2-[(2-methylquinolin-4-yl)carbamoylamino]ethyl]pyrrolidin-3-yl]sulfamoyl]thiophen-2-yl]methyl]benzamide (CID 10196806) is N-[[5-[[1-[2-[(2-methylquinolin-4-yl)carbamoylamino]ethyl]pyrrolidin-3-yl]sulfamoyl]thiophen-2-yl]methyl]benzamide.

What is the SMILES notation for N-[[5-[[1-[2-[(2-methylquinolin-4-yl)carbamoylamino]ethyl]pyrrolidin-3-yl]sulfamoyl]thiophen-2-yl]methyl]benzamide?

The canonical SMILES for N-[[5-[[1-[2-[(2-methylquinolin-4-yl)carbamoylamino]ethyl]pyrrolidin-3-yl]sulfamoyl]thiophen-2-yl]methyl]benzamide is Cc1cc(NC(=O)NCCN2CCC(NS(=O)(=O)c3ccc(CNC(=O)c4ccccc4)s3)C2)c2ccccc2n1.

What is the InChIKey of N-[[5-[[1-[2-[(2-methylquinolin-4-yl)carbamoylamino]ethyl]pyrrolidin-3-yl]sulfamoyl]thiophen-2-yl]methyl]benzamide?

The InChIKey is BPQLOZIECHGHNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N6O4S2/c1-20-17-26(24-9-5-6-10-25(24)32-20)33-29(37)30-14-16-35-15-13-22(19-35)34-41(38,39)27-12-11-23(40-27)18-31-28(36)21-7-3-2-4-8-21/h2-12,17,22,34H,13-16,18-19H2,1H3,(H,31,36)(H2,30,32,33,37).

What are the key properties of N-[[5-[[1-[2-[(2-methylquinolin-4-yl)carbamoylamino]ethyl]pyrrolidin-3-yl]sulfamoyl]thiophen-2-yl]methyl]benzamide?

N-[[5-[[1-[2-[(2-methylquinolin-4-yl)carbamoylamino]ethyl]pyrrolidin-3-yl]sulfamoyl]thiophen-2-yl]methyl]benzamide has a molecular weight of 592.75 g/mol, XLogP of 3.71, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-[[1-[2-[(2-methylquinolin-4-yl)carbamoylamino]ethyl]pyrrolidin-3-yl]sulfamoyl]thiophen-2-yl]methyl]benzamide is sourced from PubChem (CID 10196806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).