N-[(1S)-1-[5-[2-(4-bromo-3-chloroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide

C23H23BrClN5O3S — CID 124555124

About N-[(1S)-1-[5-[2-(4-bromo-3-chloroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide

N-[(1S)-1-[5-[2-(4-bromo-3-chloroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide (PubChem CID 124555124) has the molecular formula C23H23BrClN5O3S and a molecular weight of 564.89 g/mol. Its IUPAC name is N-[(1S)-1-[5-[2-(4-bromo-3-chloroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide.

Molecular Properties

• Compound Name: N-[(1S)-1-[5-[2-(4-bromo-3-chloroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide
• PubChem CID: 124555124
• Molecular Formula: C23H23BrClN5O3S
• Molecular Weight: 564.89 g/mol
• Exact Mass: 563.04
• IUPAC Name: N-[(1S)-1-[5-[2-(4-bromo-3-chloroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide
• SMILES: C=CCn1c(SCC(=O)Nc2ccc(Br)c(Cl)c2)nnc1[C@H](C)NC(=O)c1ccc(OC)cc1
• InChI: InChI=1S/C23H23BrClN5O3S/c1-4-11-30-21(14(2)26-22(32)15-5-8-17(33-3)9-6-15)28-29-23(30)34-13-20(31)27-16-7-10-18(24)19(25)12-16/h4-10,12,14H,1,11,13H2,2-3H3,(H,26,32)(H,27,31)/t14-/m0/s1
• InChIKey: XLWRUUYZJMNFOG-AWEZNQCLSA-N
• XLogP: 5.11
• TPSA: 98.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.89
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[5-[2-(4-bromo-3-chloroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide?

The IUPAC name of N-[(1S)-1-[5-[2-(4-bromo-3-chloroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide (CID 124555124) is N-[(1S)-1-[5-[2-(4-bromo-3-chloroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide.

What is the SMILES notation for N-[(1S)-1-[5-[2-(4-bromo-3-chloroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide?

The canonical SMILES for N-[(1S)-1-[5-[2-(4-bromo-3-chloroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide is C=CCn1c(SCC(=O)Nc2ccc(Br)c(Cl)c2)nnc1[C@H](C)NC(=O)c1ccc(OC)cc1.

What is the InChIKey of N-[(1S)-1-[5-[2-(4-bromo-3-chloroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide?

The InChIKey is XLWRUUYZJMNFOG-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H23BrClN5O3S/c1-4-11-30-21(14(2)26-22(32)15-5-8-17(33-3)9-6-15)28-29-23(30)34-13-20(31)27-16-7-10-18(24)19(25)12-16/h4-10,12,14H,1,11,13H2,2-3H3,(H,26,32)(H,27,31)/t14-/m0/s1.

What are the key properties of N-[(1S)-1-[5-[2-(4-bromo-3-chloroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide?

N-[(1S)-1-[5-[2-(4-bromo-3-chloroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide has a molecular weight of 564.89 g/mol, XLogP of 5.11, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[5-[2-(4-bromo-3-chloroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide is sourced from PubChem (CID 124555124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).