N-[(1S)-1-[5-[2-(2-bromo-4,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-3-methylbutyl]-2,4-dichlorobenzamide

C26H30BrCl2N5O2S — CID 126370493

About N-[(1S)-1-[5-[2-(2-bromo-4,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-3-methylbutyl]-2,4-dichlorobenzamide

N-[(1S)-1-[5-[2-(2-bromo-4,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-3-methylbutyl]-2,4-dichlorobenzamide (PubChem CID 126370493) has the molecular formula C26H30BrCl2N5O2S and a molecular weight of 627.44 g/mol. Its IUPAC name is N-[(1S)-1-[5-[2-(2-bromo-4,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-3-methylbutyl]-2,4-dichlorobenzamide.

Molecular Properties

• Compound Name: N-[(1S)-1-[5-[2-(2-bromo-4,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-3-methylbutyl]-2,4-dichlorobenzamide
• PubChem CID: 126370493
• Molecular Formula: C26H30BrCl2N5O2S
• Molecular Weight: 627.44 g/mol
• Exact Mass: 625.07
• IUPAC Name: N-[(1S)-1-[5-[2-(2-bromo-4,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-3-methylbutyl]-2,4-dichlorobenzamide
• SMILES: CCn1c(SCC(=O)Nc2cc(C)c(C)cc2Br)nnc1[C@H](CC(C)C)NC(=O)c1ccc(Cl)cc1Cl
• InChI: InChI=1S/C26H30BrCl2N5O2S/c1-6-34-24(22(9-14(2)3)31-25(36)18-8-7-17(28)12-20(18)29)32-33-26(34)37-13-23(35)30-21-11-16(5)15(4)10-19(21)27/h7-8,10-12,14,22H,6,9,13H2,1-5H3,(H,30,35)(H,31,36)/t22-/m0/s1
• InChIKey: OSAULKLPSGMYIL-QFIPXVFZSA-N
• XLogP: 7.23
• TPSA: 88.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.44
LogP ≤ 5	7.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[5-[2-(2-bromo-4,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-3-methylbutyl]-2,4-dichlorobenzamide?

The IUPAC name of N-[(1S)-1-[5-[2-(2-bromo-4,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-3-methylbutyl]-2,4-dichlorobenzamide (CID 126370493) is N-[(1S)-1-[5-[2-(2-bromo-4,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-3-methylbutyl]-2,4-dichlorobenzamide.

What is the SMILES notation for N-[(1S)-1-[5-[2-(2-bromo-4,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-3-methylbutyl]-2,4-dichlorobenzamide?

The canonical SMILES for N-[(1S)-1-[5-[2-(2-bromo-4,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-3-methylbutyl]-2,4-dichlorobenzamide is CCn1c(SCC(=O)Nc2cc(C)c(C)cc2Br)nnc1[C@H](CC(C)C)NC(=O)c1ccc(Cl)cc1Cl.

What is the InChIKey of N-[(1S)-1-[5-[2-(2-bromo-4,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-3-methylbutyl]-2,4-dichlorobenzamide?

The InChIKey is OSAULKLPSGMYIL-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H30BrCl2N5O2S/c1-6-34-24(22(9-14(2)3)31-25(36)18-8-7-17(28)12-20(18)29)32-33-26(34)37-13-23(35)30-21-11-16(5)15(4)10-19(21)27/h7-8,10-12,14,22H,6,9,13H2,1-5H3,(H,30,35)(H,31,36)/t22-/m0/s1.

What are the key properties of N-[(1S)-1-[5-[2-(2-bromo-4,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-3-methylbutyl]-2,4-dichlorobenzamide?

N-[(1S)-1-[5-[2-(2-bromo-4,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-3-methylbutyl]-2,4-dichlorobenzamide has a molecular weight of 627.44 g/mol, XLogP of 7.23, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[5-[2-(2-bromo-4,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-3-methylbutyl]-2,4-dichlorobenzamide is sourced from PubChem (CID 126370493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).