N-[(1R)-1-[5-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-3-methylbutyl]-2-chlorobenzamide

C25H27BrClN5O2S — CID 94858975

About N-[(1R)-1-[5-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-3-methylbutyl]-2-chlorobenzamide

N-[(1R)-1-[5-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-3-methylbutyl]-2-chlorobenzamide (PubChem CID 94858975) has the molecular formula C25H27BrClN5O2S and a molecular weight of 576.95 g/mol. Its IUPAC name is N-[(1R)-1-[5-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-3-methylbutyl]-2-chlorobenzamide.

Molecular Properties

• Compound Name: N-[(1R)-1-[5-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-3-methylbutyl]-2-chlorobenzamide
• PubChem CID: 94858975
• Molecular Formula: C25H27BrClN5O2S
• Molecular Weight: 576.95 g/mol
• Exact Mass: 575.08
• IUPAC Name: N-[(1R)-1-[5-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-3-methylbutyl]-2-chlorobenzamide
• SMILES: C=CCn1c(SCC(=O)Nc2ccc(Br)cc2)nnc1[C@@H](CC(C)C)NC(=O)c1ccccc1Cl
• InChI: InChI=1S/C25H27BrClN5O2S/c1-4-13-32-23(21(14-16(2)3)29-24(34)19-7-5-6-8-20(19)27)30-31-25(32)35-15-22(33)28-18-11-9-17(26)10-12-18/h4-12,16,21H,1,13-15H2,2-3H3,(H,28,33)(H,29,34)/t21-/m1/s1
• InChIKey: ONPQWFBCOGIOJJ-OAQYLSRUSA-N
• XLogP: 6.13
• TPSA: 88.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.95
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[5-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-3-methylbutyl]-2-chlorobenzamide?

The IUPAC name of N-[(1R)-1-[5-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-3-methylbutyl]-2-chlorobenzamide (CID 94858975) is N-[(1R)-1-[5-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-3-methylbutyl]-2-chlorobenzamide.

What is the SMILES notation for N-[(1R)-1-[5-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-3-methylbutyl]-2-chlorobenzamide?

The canonical SMILES for N-[(1R)-1-[5-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-3-methylbutyl]-2-chlorobenzamide is C=CCn1c(SCC(=O)Nc2ccc(Br)cc2)nnc1[C@@H](CC(C)C)NC(=O)c1ccccc1Cl.

What is the InChIKey of N-[(1R)-1-[5-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-3-methylbutyl]-2-chlorobenzamide?

The InChIKey is ONPQWFBCOGIOJJ-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H27BrClN5O2S/c1-4-13-32-23(21(14-16(2)3)29-24(34)19-7-5-6-8-20(19)27)30-31-25(32)35-15-22(33)28-18-11-9-17(26)10-12-18/h4-12,16,21H,1,13-15H2,2-3H3,(H,28,33)(H,29,34)/t21-/m1/s1.

What are the key properties of N-[(1R)-1-[5-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-3-methylbutyl]-2-chlorobenzamide?

N-[(1R)-1-[5-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-3-methylbutyl]-2-chlorobenzamide has a molecular weight of 576.95 g/mol, XLogP of 6.13, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-[5-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-3-methylbutyl]-2-chlorobenzamide is sourced from PubChem (CID 94858975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).