2-amino-4-[bis(2-aminoethyl)sulfamoyl]-N-[2-oxo-2-(quinolin-3-ylamino)ethyl]butanamide;1-methyl-4-(trifluoromethyl)benzene

C27H36F3N7O4S — CID 143988495

About 2-amino-4-[bis(2-aminoethyl)sulfamoyl]-N-[2-oxo-2-(quinolin-3-ylamino)ethyl]butanamide;1-methyl-4-(trifluoromethyl)benzene

2-amino-4-[bis(2-aminoethyl)sulfamoyl]-N-[2-oxo-2-(quinolin-3-ylamino)ethyl]butanamide;1-methyl-4-(trifluoromethyl)benzene (PubChem CID 143988495) has the molecular formula C27H36F3N7O4S and a molecular weight of 611.69 g/mol. Its IUPAC name is 2-amino-4-[bis(2-aminoethyl)sulfamoyl]-N-[2-oxo-2-(quinolin-3-ylamino)ethyl]butanamide;1-methyl-4-(trifluoromethyl)benzene.

Molecular Properties

• Compound Name: 2-amino-4-[bis(2-aminoethyl)sulfamoyl]-N-[2-oxo-2-(quinolin-3-ylamino)ethyl]butanamide;1-methyl-4-(trifluoromethyl)benzene
• PubChem CID: 143988495
• Molecular Formula: C27H36F3N7O4S
• Molecular Weight: 611.69 g/mol
• Exact Mass: 611.25
• IUPAC Name: 2-amino-4-[bis(2-aminoethyl)sulfamoyl]-N-[2-oxo-2-(quinolin-3-ylamino)ethyl]butanamide;1-methyl-4-(trifluoromethyl)benzene
• SMILES: Cc1ccc(C(F)(F)F)cc1.NCCN(CCN)S(=O)(=O)CCC(N)C(=O)NCC(=O)Nc1cnc2ccccc2c1
• InChI: InChI=1S/C19H29N7O4S.C8H7F3/c20-6-8-26(9-7-21)31(29,30)10-5-16(22)19(28)24-13-18(27)25-15-11-14-3-1-2-4-17(14)23-12-15;1-6-2-4-7(5-3-6)8(9,10)11/h1-4,11-12,16H,5-10,13,20-22H2,(H,24,28)(H,25,27);2-5H,1H3
• InChIKey: RGEMRUWKCLYYPJ-UHFFFAOYSA-N
• XLogP: 1.57
• TPSA: 186.53 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	611.69
LogP ≤ 5	1.57
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[bis(2-aminoethyl)sulfamoyl]-N-[2-oxo-2-(quinolin-3-ylamino)ethyl]butanamide;1-methyl-4-(trifluoromethyl)benzene?

The IUPAC name of 2-amino-4-[bis(2-aminoethyl)sulfamoyl]-N-[2-oxo-2-(quinolin-3-ylamino)ethyl]butanamide;1-methyl-4-(trifluoromethyl)benzene (CID 143988495) is 2-amino-4-[bis(2-aminoethyl)sulfamoyl]-N-[2-oxo-2-(quinolin-3-ylamino)ethyl]butanamide;1-methyl-4-(trifluoromethyl)benzene.

What is the SMILES notation for 2-amino-4-[bis(2-aminoethyl)sulfamoyl]-N-[2-oxo-2-(quinolin-3-ylamino)ethyl]butanamide;1-methyl-4-(trifluoromethyl)benzene?

The canonical SMILES for 2-amino-4-[bis(2-aminoethyl)sulfamoyl]-N-[2-oxo-2-(quinolin-3-ylamino)ethyl]butanamide;1-methyl-4-(trifluoromethyl)benzene is Cc1ccc(C(F)(F)F)cc1.NCCN(CCN)S(=O)(=O)CCC(N)C(=O)NCC(=O)Nc1cnc2ccccc2c1.

What is the InChIKey of 2-amino-4-[bis(2-aminoethyl)sulfamoyl]-N-[2-oxo-2-(quinolin-3-ylamino)ethyl]butanamide;1-methyl-4-(trifluoromethyl)benzene?

The InChIKey is RGEMRUWKCLYYPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N7O4S.C8H7F3/c20-6-8-26(9-7-21)31(29,30)10-5-16(22)19(28)24-13-18(27)25-15-11-14-3-1-2-4-17(14)23-12-15;1-6-2-4-7(5-3-6)8(9,10)11/h1-4,11-12,16H,5-10,13,20-22H2,(H,24,28)(H,25,27);2-5H,1H3.

What are the key properties of 2-amino-4-[bis(2-aminoethyl)sulfamoyl]-N-[2-oxo-2-(quinolin-3-ylamino)ethyl]butanamide;1-methyl-4-(trifluoromethyl)benzene?

2-amino-4-[bis(2-aminoethyl)sulfamoyl]-N-[2-oxo-2-(quinolin-3-ylamino)ethyl]butanamide;1-methyl-4-(trifluoromethyl)benzene has a molecular weight of 611.69 g/mol, XLogP of 1.57, 12 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[bis(2-aminoethyl)sulfamoyl]-N-[2-oxo-2-(quinolin-3-ylamino)ethyl]butanamide;1-methyl-4-(trifluoromethyl)benzene is sourced from PubChem (CID 143988495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).