N-[(2S)-1-[[(2S)-3-[(2,4-dichlorophenyl)sulfonyl-methylamino]-2-hydroxypropyl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide

C25H29Cl2N3O5S2 — CID 59008256

About N-[(2S)-1-[[(2S)-3-[(2,4-dichlorophenyl)sulfonyl-methylamino]-2-hydroxypropyl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide

N-[(2S)-1-[[(2S)-3-[(2,4-dichlorophenyl)sulfonyl-methylamino]-2-hydroxypropyl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide (PubChem CID 59008256) has the molecular formula C25H29Cl2N3O5S2 and a molecular weight of 586.56 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S)-3-[(2,4-dichlorophenyl)sulfonyl-methylamino]-2-hydroxypropyl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[(2S)-3-[(2,4-dichlorophenyl)sulfonyl-methylamino]-2-hydroxypropyl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide
• PubChem CID: 59008256
• Molecular Formula: C25H29Cl2N3O5S2
• Molecular Weight: 586.56 g/mol
• Exact Mass: 585.09
• IUPAC Name: N-[(2S)-1-[[(2S)-3-[(2,4-dichlorophenyl)sulfonyl-methylamino]-2-hydroxypropyl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide
• SMILES: CC(C)C[C@H](NC(=O)c1cc2ccccc2s1)C(=O)NC[C@H](O)CN(C)S(=O)(=O)c1ccc(Cl)cc1Cl
• InChI: InChI=1S/C25H29Cl2N3O5S2/c1-15(2)10-20(29-25(33)22-11-16-6-4-5-7-21(16)36-22)24(32)28-13-18(31)14-30(3)37(34,35)23-9-8-17(26)12-19(23)27/h4-9,11-12,15,18,20,31H,10,13-14H2,1-3H3,(H,28,32)(H,29,33)/t18-,20-/m0/s1
• InChIKey: KPIDGYKPCPDTLE-ICSRJNTNSA-N
• XLogP: 4.15
• TPSA: 115.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.56
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(2S)-3-[(2,4-dichlorophenyl)sulfonyl-methylamino]-2-hydroxypropyl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide?

The IUPAC name of N-[(2S)-1-[[(2S)-3-[(2,4-dichlorophenyl)sulfonyl-methylamino]-2-hydroxypropyl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide (CID 59008256) is N-[(2S)-1-[[(2S)-3-[(2,4-dichlorophenyl)sulfonyl-methylamino]-2-hydroxypropyl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide.

What is the SMILES notation for N-[(2S)-1-[[(2S)-3-[(2,4-dichlorophenyl)sulfonyl-methylamino]-2-hydroxypropyl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide?

The canonical SMILES for N-[(2S)-1-[[(2S)-3-[(2,4-dichlorophenyl)sulfonyl-methylamino]-2-hydroxypropyl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide is CC(C)C[C@H](NC(=O)c1cc2ccccc2s1)C(=O)NC[C@H](O)CN(C)S(=O)(=O)c1ccc(Cl)cc1Cl.

What is the InChIKey of N-[(2S)-1-[[(2S)-3-[(2,4-dichlorophenyl)sulfonyl-methylamino]-2-hydroxypropyl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide?

The InChIKey is KPIDGYKPCPDTLE-ICSRJNTNSA-N. The full InChI is InChI=1S/C25H29Cl2N3O5S2/c1-15(2)10-20(29-25(33)22-11-16-6-4-5-7-21(16)36-22)24(32)28-13-18(31)14-30(3)37(34,35)23-9-8-17(26)12-19(23)27/h4-9,11-12,15,18,20,31H,10,13-14H2,1-3H3,(H,28,32)(H,29,33)/t18-,20-/m0/s1.

What are the key properties of N-[(2S)-1-[[(2S)-3-[(2,4-dichlorophenyl)sulfonyl-methylamino]-2-hydroxypropyl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide?

N-[(2S)-1-[[(2S)-3-[(2,4-dichlorophenyl)sulfonyl-methylamino]-2-hydroxypropyl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide has a molecular weight of 586.56 g/mol, XLogP of 4.15, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[(2S)-3-[(2,4-dichlorophenyl)sulfonyl-methylamino]-2-hydroxypropyl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 59008256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).