4-[[(E)-5-(tert-butylsulfinylamino)-2-ethenylhex-4-enoyl]amino]-3,5-dimethyl-N-propan-2-ylcyclohexa-2,4-diene-1-carboxamide

C24H39N3O3S — CID 89214944

About 4-[[(E)-5-(tert-butylsulfinylamino)-2-ethenylhex-4-enoyl]amino]-3,5-dimethyl-N-propan-2-ylcyclohexa-2,4-diene-1-carboxamide

4-[[(E)-5-(tert-butylsulfinylamino)-2-ethenylhex-4-enoyl]amino]-3,5-dimethyl-N-propan-2-ylcyclohexa-2,4-diene-1-carboxamide (PubChem CID 89214944) has the molecular formula C24H39N3O3S and a molecular weight of 449.66 g/mol. Its IUPAC name is 4-[[(E)-5-(tert-butylsulfinylamino)-2-ethenylhex-4-enoyl]amino]-3,5-dimethyl-N-propan-2-ylcyclohexa-2,4-diene-1-carboxamide.

Molecular Properties

• Compound Name: 4-[[(E)-5-(tert-butylsulfinylamino)-2-ethenylhex-4-enoyl]amino]-3,5-dimethyl-N-propan-2-ylcyclohexa-2,4-diene-1-carboxamide
• PubChem CID: 89214944
• Molecular Formula: C24H39N3O3S
• Molecular Weight: 449.66 g/mol
• Exact Mass: 449.27
• IUPAC Name: 4-[[(E)-5-(tert-butylsulfinylamino)-2-ethenylhex-4-enoyl]amino]-3,5-dimethyl-N-propan-2-ylcyclohexa-2,4-diene-1-carboxamide
• SMILES: C=CC(C/C=C(\C)NS(=O)C(C)(C)C)C(=O)NC1=C(C)CC(C(=O)NC(C)C)C=C1C
• InChI: InChI=1S/C24H39N3O3S/c1-10-19(12-11-18(6)27-31(30)24(7,8)9)22(28)26-21-16(4)13-20(14-17(21)5)23(29)25-15(2)3/h10-11,13,15,19-20,27H,1,12,14H2,2-9H3,(H,25,29)(H,26,28)/b18-11+
• InChIKey: MXJKQHFFLQEEJU-WOJGMQOQSA-N
• XLogP: 4.02
• TPSA: 87.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.66
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[(E)-5-(tert-butylsulfinylamino)-2-ethenylhex-4-enoyl]amino]-3,5-dimethyl-N-propan-2-ylcyclohexa-2,4-diene-1-carboxamide?

The IUPAC name of 4-[[(E)-5-(tert-butylsulfinylamino)-2-ethenylhex-4-enoyl]amino]-3,5-dimethyl-N-propan-2-ylcyclohexa-2,4-diene-1-carboxamide (CID 89214944) is 4-[[(E)-5-(tert-butylsulfinylamino)-2-ethenylhex-4-enoyl]amino]-3,5-dimethyl-N-propan-2-ylcyclohexa-2,4-diene-1-carboxamide.

What is the SMILES notation for 4-[[(E)-5-(tert-butylsulfinylamino)-2-ethenylhex-4-enoyl]amino]-3,5-dimethyl-N-propan-2-ylcyclohexa-2,4-diene-1-carboxamide?

The canonical SMILES for 4-[[(E)-5-(tert-butylsulfinylamino)-2-ethenylhex-4-enoyl]amino]-3,5-dimethyl-N-propan-2-ylcyclohexa-2,4-diene-1-carboxamide is C=CC(C/C=C(\C)NS(=O)C(C)(C)C)C(=O)NC1=C(C)CC(C(=O)NC(C)C)C=C1C.

What is the InChIKey of 4-[[(E)-5-(tert-butylsulfinylamino)-2-ethenylhex-4-enoyl]amino]-3,5-dimethyl-N-propan-2-ylcyclohexa-2,4-diene-1-carboxamide?

The InChIKey is MXJKQHFFLQEEJU-WOJGMQOQSA-N. The full InChI is InChI=1S/C24H39N3O3S/c1-10-19(12-11-18(6)27-31(30)24(7,8)9)22(28)26-21-16(4)13-20(14-17(21)5)23(29)25-15(2)3/h10-11,13,15,19-20,27H,1,12,14H2,2-9H3,(H,25,29)(H,26,28)/b18-11+.

What are the key properties of 4-[[(E)-5-(tert-butylsulfinylamino)-2-ethenylhex-4-enoyl]amino]-3,5-dimethyl-N-propan-2-ylcyclohexa-2,4-diene-1-carboxamide?

4-[[(E)-5-(tert-butylsulfinylamino)-2-ethenylhex-4-enoyl]amino]-3,5-dimethyl-N-propan-2-ylcyclohexa-2,4-diene-1-carboxamide has a molecular weight of 449.66 g/mol, XLogP of 4.02, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(E)-5-(tert-butylsulfinylamino)-2-ethenylhex-4-enoyl]amino]-3,5-dimethyl-N-propan-2-ylcyclohexa-2,4-diene-1-carboxamide is sourced from PubChem (CID 89214944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).