N-[(2S)-4-methyl-1-[3-[methyl-(2,4,6-trichlorophenyl)sulfonylamino]propylamino]-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide

C25H28Cl3N3O4S2 — CID 11548931

About N-[(2S)-4-methyl-1-[3-[methyl-(2,4,6-trichlorophenyl)sulfonylamino]propylamino]-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide

N-[(2S)-4-methyl-1-[3-[methyl-(2,4,6-trichlorophenyl)sulfonylamino]propylamino]-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide (PubChem CID 11548931) has the molecular formula C25H28Cl3N3O4S2 and a molecular weight of 605.01 g/mol. Its IUPAC name is N-[(2S)-4-methyl-1-[3-[methyl-(2,4,6-trichlorophenyl)sulfonylamino]propylamino]-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-4-methyl-1-[3-[methyl-(2,4,6-trichlorophenyl)sulfonylamino]propylamino]-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide
• PubChem CID: 11548931
• Molecular Formula: C25H28Cl3N3O4S2
• Molecular Weight: 605.01 g/mol
• Exact Mass: 603.06
• IUPAC Name: N-[(2S)-4-methyl-1-[3-[methyl-(2,4,6-trichlorophenyl)sulfonylamino]propylamino]-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide
• SMILES: CC(C)C[C@H](NC(=O)c1cc2ccccc2s1)C(=O)NCCCN(C)S(=O)(=O)c1c(Cl)cc(Cl)cc1Cl
• InChI: InChI=1S/C25H28Cl3N3O4S2/c1-15(2)11-20(30-25(33)22-12-16-7-4-5-8-21(16)36-22)24(32)29-9-6-10-31(3)37(34,35)23-18(27)13-17(26)14-19(23)28/h4-5,7-8,12-15,20H,6,9-11H2,1-3H3,(H,29,32)(H,30,33)/t20-/m0/s1
• InChIKey: ODJVJYXYBUIRNW-FQEVSTJZSA-N
• XLogP: 5.83
• TPSA: 95.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.01
LogP ≤ 5	5.83
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)-4-methyl-1-[3-[methyl-(2,4,6-trichlorophenyl)sulfonylamino]propylamino]-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide?

The IUPAC name of N-[(2S)-4-methyl-1-[3-[methyl-(2,4,6-trichlorophenyl)sulfonylamino]propylamino]-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide (CID 11548931) is N-[(2S)-4-methyl-1-[3-[methyl-(2,4,6-trichlorophenyl)sulfonylamino]propylamino]-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide.

What is the SMILES notation for N-[(2S)-4-methyl-1-[3-[methyl-(2,4,6-trichlorophenyl)sulfonylamino]propylamino]-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide?

The canonical SMILES for N-[(2S)-4-methyl-1-[3-[methyl-(2,4,6-trichlorophenyl)sulfonylamino]propylamino]-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide is CC(C)C[C@H](NC(=O)c1cc2ccccc2s1)C(=O)NCCCN(C)S(=O)(=O)c1c(Cl)cc(Cl)cc1Cl.

What is the InChIKey of N-[(2S)-4-methyl-1-[3-[methyl-(2,4,6-trichlorophenyl)sulfonylamino]propylamino]-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide?

The InChIKey is ODJVJYXYBUIRNW-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H28Cl3N3O4S2/c1-15(2)11-20(30-25(33)22-12-16-7-4-5-8-21(16)36-22)24(32)29-9-6-10-31(3)37(34,35)23-18(27)13-17(26)14-19(23)28/h4-5,7-8,12-15,20H,6,9-11H2,1-3H3,(H,29,32)(H,30,33)/t20-/m0/s1.

What are the key properties of N-[(2S)-4-methyl-1-[3-[methyl-(2,4,6-trichlorophenyl)sulfonylamino]propylamino]-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide?

N-[(2S)-4-methyl-1-[3-[methyl-(2,4,6-trichlorophenyl)sulfonylamino]propylamino]-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide has a molecular weight of 605.01 g/mol, XLogP of 5.83, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-4-methyl-1-[3-[methyl-(2,4,6-trichlorophenyl)sulfonylamino]propylamino]-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 11548931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).