(Z)-2-butoxy-N-(3-chlorophenyl)-4-imino-3-[3-(pyridin-4-ylmethylsulfonyl)imidazolidin-1-yl]but-2-enamide

C23H28ClN5O4S — CID 163798600

About (Z)-2-butoxy-N-(3-chlorophenyl)-4-imino-3-[3-(pyridin-4-ylmethylsulfonyl)imidazolidin-1-yl]but-2-enamide

(Z)-2-butoxy-N-(3-chlorophenyl)-4-imino-3-[3-(pyridin-4-ylmethylsulfonyl)imidazolidin-1-yl]but-2-enamide (PubChem CID 163798600) has the molecular formula C23H28ClN5O4S and a molecular weight of 506.03 g/mol. Its IUPAC name is (Z)-2-butoxy-N-(3-chlorophenyl)-4-imino-3-[3-(pyridin-4-ylmethylsulfonyl)imidazolidin-1-yl]but-2-enamide.

Molecular Properties

• Compound Name: (Z)-2-butoxy-N-(3-chlorophenyl)-4-imino-3-[3-(pyridin-4-ylmethylsulfonyl)imidazolidin-1-yl]but-2-enamide
• PubChem CID: 163798600
• Molecular Formula: C23H28ClN5O4S
• Molecular Weight: 506.03 g/mol
• Exact Mass: 505.16
• IUPAC Name: (Z)-2-butoxy-N-(3-chlorophenyl)-4-imino-3-[3-(pyridin-4-ylmethylsulfonyl)imidazolidin-1-yl]but-2-enamide
• SMILES: [H]/N=C/C(=C(/OCCCC)C(=O)Nc1cccc(Cl)c1)N1CCN(S(=O)(=O)Cc2ccncc2)C1
• InChI: InChI=1S/C23H28ClN5O4S/c1-2-3-13-33-22(23(30)27-20-6-4-5-19(24)14-20)21(15-25)28-11-12-29(17-28)34(31,32)16-18-7-9-26-10-8-18/h4-10,14-15,25H,2-3,11-13,16-17H2,1H3,(H,27,30)/b22-21-,25-15+
• InChIKey: NCZCTOYDJMQSTN-ZCMVGKJTSA-N
• XLogP: 3.46
• TPSA: 115.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.03
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-2-butoxy-N-(3-chlorophenyl)-4-imino-3-[3-(pyridin-4-ylmethylsulfonyl)imidazolidin-1-yl]but-2-enamide?

The IUPAC name of (Z)-2-butoxy-N-(3-chlorophenyl)-4-imino-3-[3-(pyridin-4-ylmethylsulfonyl)imidazolidin-1-yl]but-2-enamide (CID 163798600) is (Z)-2-butoxy-N-(3-chlorophenyl)-4-imino-3-[3-(pyridin-4-ylmethylsulfonyl)imidazolidin-1-yl]but-2-enamide.

What is the SMILES notation for (Z)-2-butoxy-N-(3-chlorophenyl)-4-imino-3-[3-(pyridin-4-ylmethylsulfonyl)imidazolidin-1-yl]but-2-enamide?

The canonical SMILES for (Z)-2-butoxy-N-(3-chlorophenyl)-4-imino-3-[3-(pyridin-4-ylmethylsulfonyl)imidazolidin-1-yl]but-2-enamide is [H]/N=C/C(=C(/OCCCC)C(=O)Nc1cccc(Cl)c1)N1CCN(S(=O)(=O)Cc2ccncc2)C1.

What is the InChIKey of (Z)-2-butoxy-N-(3-chlorophenyl)-4-imino-3-[3-(pyridin-4-ylmethylsulfonyl)imidazolidin-1-yl]but-2-enamide?

The InChIKey is NCZCTOYDJMQSTN-ZCMVGKJTSA-N. The full InChI is InChI=1S/C23H28ClN5O4S/c1-2-3-13-33-22(23(30)27-20-6-4-5-19(24)14-20)21(15-25)28-11-12-29(17-28)34(31,32)16-18-7-9-26-10-8-18/h4-10,14-15,25H,2-3,11-13,16-17H2,1H3,(H,27,30)/b22-21-,25-15+.

What are the key properties of (Z)-2-butoxy-N-(3-chlorophenyl)-4-imino-3-[3-(pyridin-4-ylmethylsulfonyl)imidazolidin-1-yl]but-2-enamide?

(Z)-2-butoxy-N-(3-chlorophenyl)-4-imino-3-[3-(pyridin-4-ylmethylsulfonyl)imidazolidin-1-yl]but-2-enamide has a molecular weight of 506.03 g/mol, XLogP of 3.46, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-butoxy-N-(3-chlorophenyl)-4-imino-3-[3-(pyridin-4-ylmethylsulfonyl)imidazolidin-1-yl]but-2-enamide is sourced from PubChem (CID 163798600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).