N-[(2S)-1-[3-[butyl-(2,4-dichlorophenyl)sulfonylamino]propylamino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide

C28H35Cl2N3O4S2 — CID 59008230

About N-[(2S)-1-[3-[butyl-(2,4-dichlorophenyl)sulfonylamino]propylamino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide

N-[(2S)-1-[3-[butyl-(2,4-dichlorophenyl)sulfonylamino]propylamino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide (PubChem CID 59008230) has the molecular formula C28H35Cl2N3O4S2 and a molecular weight of 612.65 g/mol. Its IUPAC name is N-[(2S)-1-[3-[butyl-(2,4-dichlorophenyl)sulfonylamino]propylamino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[3-[butyl-(2,4-dichlorophenyl)sulfonylamino]propylamino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide
• PubChem CID: 59008230
• Molecular Formula: C28H35Cl2N3O4S2
• Molecular Weight: 612.65 g/mol
• Exact Mass: 611.14
• IUPAC Name: N-[(2S)-1-[3-[butyl-(2,4-dichlorophenyl)sulfonylamino]propylamino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide
• SMILES: CCCCN(CCCNC(=O)[C@H](CC(C)C)NC(=O)c1cc2ccccc2s1)S(=O)(=O)c1ccc(Cl)cc1Cl
• InChI: InChI=1S/C28H35Cl2N3O4S2/c1-4-5-14-33(39(36,37)26-12-11-21(29)18-22(26)30)15-8-13-31-27(34)23(16-19(2)3)32-28(35)25-17-20-9-6-7-10-24(20)38-25/h6-7,9-12,17-19,23H,4-5,8,13-16H2,1-3H3,(H,31,34)(H,32,35)/t23-/m0/s1
• InChIKey: ORFIVMQNINCDDW-QHCPKHFHSA-N
• XLogP: 6.35
• TPSA: 95.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.65
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[3-[butyl-(2,4-dichlorophenyl)sulfonylamino]propylamino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide?

The IUPAC name of N-[(2S)-1-[3-[butyl-(2,4-dichlorophenyl)sulfonylamino]propylamino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide (CID 59008230) is N-[(2S)-1-[3-[butyl-(2,4-dichlorophenyl)sulfonylamino]propylamino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide.

What is the SMILES notation for N-[(2S)-1-[3-[butyl-(2,4-dichlorophenyl)sulfonylamino]propylamino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide?

The canonical SMILES for N-[(2S)-1-[3-[butyl-(2,4-dichlorophenyl)sulfonylamino]propylamino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide is CCCCN(CCCNC(=O)[C@H](CC(C)C)NC(=O)c1cc2ccccc2s1)S(=O)(=O)c1ccc(Cl)cc1Cl.

What is the InChIKey of N-[(2S)-1-[3-[butyl-(2,4-dichlorophenyl)sulfonylamino]propylamino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide?

The InChIKey is ORFIVMQNINCDDW-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H35Cl2N3O4S2/c1-4-5-14-33(39(36,37)26-12-11-21(29)18-22(26)30)15-8-13-31-27(34)23(16-19(2)3)32-28(35)25-17-20-9-6-7-10-24(20)38-25/h6-7,9-12,17-19,23H,4-5,8,13-16H2,1-3H3,(H,31,34)(H,32,35)/t23-/m0/s1.

What are the key properties of N-[(2S)-1-[3-[butyl-(2,4-dichlorophenyl)sulfonylamino]propylamino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide?

N-[(2S)-1-[3-[butyl-(2,4-dichlorophenyl)sulfonylamino]propylamino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide has a molecular weight of 612.65 g/mol, XLogP of 6.35, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[3-[butyl-(2,4-dichlorophenyl)sulfonylamino]propylamino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 59008230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).