2-chloro-N-[(1S)-1-[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide

C27H32ClN5O3S — CID 126359370

About 2-chloro-N-[(1S)-1-[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide

2-chloro-N-[(1S)-1-[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide (PubChem CID 126359370) has the molecular formula C27H32ClN5O3S and a molecular weight of 542.11 g/mol. Its IUPAC name is 2-chloro-N-[(1S)-1-[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide.

Molecular Properties

• Compound Name: 2-chloro-N-[(1S)-1-[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide
• PubChem CID: 126359370
• Molecular Formula: C27H32ClN5O3S
• Molecular Weight: 542.11 g/mol
• Exact Mass: 541.19
• IUPAC Name: 2-chloro-N-[(1S)-1-[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide
• SMILES: C=CCn1c(SCC(=O)Nc2ccc(OCC)cc2)nnc1[C@H](CC(C)C)NC(=O)c1ccccc1Cl
• InChI: InChI=1S/C27H32ClN5O3S/c1-5-15-33-25(23(16-18(3)4)30-26(35)21-9-7-8-10-22(21)28)31-32-27(33)37-17-24(34)29-19-11-13-20(14-12-19)36-6-2/h5,7-14,18,23H,1,6,15-17H2,2-4H3,(H,29,34)(H,30,35)/t23-/m0/s1
• InChIKey: SABYPKJCKLTOQZ-QHCPKHFHSA-N
• XLogP: 5.76
• TPSA: 98.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.11
LogP ≤ 5	5.76
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 2-chloro-N-[(1S)-1-[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide?

The IUPAC name of 2-chloro-N-[(1S)-1-[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide (CID 126359370) is 2-chloro-N-[(1S)-1-[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide.

What is the SMILES notation for 2-chloro-N-[(1S)-1-[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide?

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

What is the InChIKey of 2-chloro-N-[(1S)-1-[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide?

The InChIKey is SABYPKJCKLTOQZ-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H32ClN5O3S/c1-5-15-33-25(23(16-18(3)4)30-26(35)21-9-7-8-10-22(21)28)31-32-27(33)37-17-24(34)29-19-11-13-20(14-12-19)36-6-2/h5,7-14,18,23H,1,6,15-17H2,2-4H3,(H,29,34)(H,30,35)/t23-/m0/s1.

What are the key properties of 2-chloro-N-[(1S)-1-[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide?

2-chloro-N-[(1S)-1-[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide has a molecular weight of 542.11 g/mol, XLogP of 5.76, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[(1S)-1-[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide is sourced from PubChem (CID 126359370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).