2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[(4S)-3-(2-chlorophenyl)imino-5-oxo-4-(1-phenyltetrazol-5-yl)sulfanylpyrazolidin-1-yl]phenyl]acetamide

C40H43ClN8O3S — CID 135680190

About 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[(4S)-3-(2-chlorophenyl)imino-5-oxo-4-(1-phenyltetrazol-5-yl)sulfanylpyrazolidin-1-yl]phenyl]acetamide

2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[(4S)-3-(2-chlorophenyl)imino-5-oxo-4-(1-phenyltetrazol-5-yl)sulfanylpyrazolidin-1-yl]phenyl]acetamide (PubChem CID 135680190) has the molecular formula C40H43ClN8O3S and a molecular weight of 751.36 g/mol. Its IUPAC name is 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[(4S)-3-(2-chlorophenyl)imino-5-oxo-4-(1-phenyltetrazol-5-yl)sulfanylpyrazolidin-1-yl]phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[(4S)-3-(2-chlorophenyl)imino-5-oxo-4-(1-phenyltetrazol-5-yl)sulfanylpyrazolidin-1-yl]phenyl]acetamide
• PubChem CID: 135680190
• Molecular Formula: C40H43ClN8O3S
• Molecular Weight: 751.36 g/mol
• Exact Mass: 750.29
• IUPAC Name: 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[(4S)-3-(2-chlorophenyl)imino-5-oxo-4-(1-phenyltetrazol-5-yl)sulfanylpyrazolidin-1-yl]phenyl]acetamide
• SMILES: CCC(C)(C)c1ccc(OCC(=O)Nc2ccc(N3N/C(=N\c4ccccc4Cl)[C@H](Sc4nnnn4-c4ccccc4)C3=O)cc2)c(C(C)(C)CC)c1
• InChI: InChI=1S/C40H43ClN8O3S/c1-7-39(3,4)26-18-23-33(30(24-26)40(5,6)8-2)52-25-34(50)42-27-19-21-29(22-20-27)48-37(51)35(36(45-48)43-32-17-13-12-16-31(32)41)53-38-44-46-47-49(38)28-14-10-9-11-15-28/h9-24,35H,7-8,25H2,1-6H3,(H,42,50)(H,43,45)/t35-/m0/s1
• InChIKey: XHNNRTQZUIEHMZ-DHUJRADRSA-N
• XLogP: 8.45
• TPSA: 126.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	751.36
LogP ≤ 5	8.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[(4S)-3-(2-chlorophenyl)imino-5-oxo-4-(1-phenyltetrazol-5-yl)sulfanylpyrazolidin-1-yl]phenyl]acetamide?

The IUPAC name of 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[(4S)-3-(2-chlorophenyl)imino-5-oxo-4-(1-phenyltetrazol-5-yl)sulfanylpyrazolidin-1-yl]phenyl]acetamide (CID 135680190) is 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[(4S)-3-(2-chlorophenyl)imino-5-oxo-4-(1-phenyltetrazol-5-yl)sulfanylpyrazolidin-1-yl]phenyl]acetamide.

What is the SMILES notation for 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[(4S)-3-(2-chlorophenyl)imino-5-oxo-4-(1-phenyltetrazol-5-yl)sulfanylpyrazolidin-1-yl]phenyl]acetamide?

The canonical SMILES for 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[(4S)-3-(2-chlorophenyl)imino-5-oxo-4-(1-phenyltetrazol-5-yl)sulfanylpyrazolidin-1-yl]phenyl]acetamide is CCC(C)(C)c1ccc(OCC(=O)Nc2ccc(N3N/C(=N\c4ccccc4Cl)[C@H](Sc4nnnn4-c4ccccc4)C3=O)cc2)c(C(C)(C)CC)c1.

What is the InChIKey of 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[(4S)-3-(2-chlorophenyl)imino-5-oxo-4-(1-phenyltetrazol-5-yl)sulfanylpyrazolidin-1-yl]phenyl]acetamide?

The InChIKey is XHNNRTQZUIEHMZ-DHUJRADRSA-N. The full InChI is InChI=1S/C40H43ClN8O3S/c1-7-39(3,4)26-18-23-33(30(24-26)40(5,6)8-2)52-25-34(50)42-27-19-21-29(22-20-27)48-37(51)35(36(45-48)43-32-17-13-12-16-31(32)41)53-38-44-46-47-49(38)28-14-10-9-11-15-28/h9-24,35H,7-8,25H2,1-6H3,(H,42,50)(H,43,45)/t35-/m0/s1.

What are the key properties of 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[(4S)-3-(2-chlorophenyl)imino-5-oxo-4-(1-phenyltetrazol-5-yl)sulfanylpyrazolidin-1-yl]phenyl]acetamide?

2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[(4S)-3-(2-chlorophenyl)imino-5-oxo-4-(1-phenyltetrazol-5-yl)sulfanylpyrazolidin-1-yl]phenyl]acetamide has a molecular weight of 751.36 g/mol, XLogP of 8.45, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[(4S)-3-(2-chlorophenyl)imino-5-oxo-4-(1-phenyltetrazol-5-yl)sulfanylpyrazolidin-1-yl]phenyl]acetamide is sourced from PubChem (CID 135680190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).