methyl (E)-3-[3-[[3-chloro-4-[(4-chloro-3-pyridin-2-ylphenyl)carbamoyl]phenyl]sulfonylmethyl]phenyl]prop-2-enoate

C29H22Cl2N2O5S — CID 161416397

About methyl (E)-3-[3-[[3-chloro-4-[(4-chloro-3-pyridin-2-ylphenyl)carbamoyl]phenyl]sulfonylmethyl]phenyl]prop-2-enoate

methyl (E)-3-[3-[[3-chloro-4-[(4-chloro-3-pyridin-2-ylphenyl)carbamoyl]phenyl]sulfonylmethyl]phenyl]prop-2-enoate (PubChem CID 161416397) has the molecular formula C29H22Cl2N2O5S and a molecular weight of 581.48 g/mol. Its IUPAC name is methyl (E)-3-[3-[[3-chloro-4-[(4-chloro-3-pyridin-2-ylphenyl)carbamoyl]phenyl]sulfonylmethyl]phenyl]prop-2-enoate.

Molecular Properties

• Compound Name: methyl (E)-3-[3-[[3-chloro-4-[(4-chloro-3-pyridin-2-ylphenyl)carbamoyl]phenyl]sulfonylmethyl]phenyl]prop-2-enoate
• PubChem CID: 161416397
• Molecular Formula: C29H22Cl2N2O5S
• Molecular Weight: 581.48 g/mol
• Exact Mass: 580.06
• IUPAC Name: methyl (E)-3-[3-[[3-chloro-4-[(4-chloro-3-pyridin-2-ylphenyl)carbamoyl]phenyl]sulfonylmethyl]phenyl]prop-2-enoate
• SMILES: COC(=O)/C=C/c1cccc(CS(=O)(=O)c2ccc(C(=O)Nc3ccc(Cl)c(-c4ccccn4)c3)c(Cl)c2)c1
• InChI: InChI=1S/C29H22Cl2N2O5S/c1-38-28(34)13-8-19-5-4-6-20(15-19)18-39(36,37)22-10-11-23(26(31)17-22)29(35)33-21-9-12-25(30)24(16-21)27-7-2-3-14-32-27/h2-17H,18H2,1H3,(H,33,35)/b13-8+
• InChIKey: MDWOLHHXECVPRZ-MDWZMJQESA-N
• XLogP: 6.47
• TPSA: 102.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.48
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[3-[[3-chloro-4-[(4-chloro-3-pyridin-2-ylphenyl)carbamoyl]phenyl]sulfonylmethyl]phenyl]prop-2-enoate?

The IUPAC name of methyl (E)-3-[3-[[3-chloro-4-[(4-chloro-3-pyridin-2-ylphenyl)carbamoyl]phenyl]sulfonylmethyl]phenyl]prop-2-enoate (CID 161416397) is methyl (E)-3-[3-[[3-chloro-4-[(4-chloro-3-pyridin-2-ylphenyl)carbamoyl]phenyl]sulfonylmethyl]phenyl]prop-2-enoate.

What is the SMILES notation for methyl (E)-3-[3-[[3-chloro-4-[(4-chloro-3-pyridin-2-ylphenyl)carbamoyl]phenyl]sulfonylmethyl]phenyl]prop-2-enoate?

The canonical SMILES for methyl (E)-3-[3-[[3-chloro-4-[(4-chloro-3-pyridin-2-ylphenyl)carbamoyl]phenyl]sulfonylmethyl]phenyl]prop-2-enoate is COC(=O)/C=C/c1cccc(CS(=O)(=O)c2ccc(C(=O)Nc3ccc(Cl)c(-c4ccccn4)c3)c(Cl)c2)c1.

What is the InChIKey of methyl (E)-3-[3-[[3-chloro-4-[(4-chloro-3-pyridin-2-ylphenyl)carbamoyl]phenyl]sulfonylmethyl]phenyl]prop-2-enoate?

The InChIKey is MDWOLHHXECVPRZ-MDWZMJQESA-N. The full InChI is InChI=1S/C29H22Cl2N2O5S/c1-38-28(34)13-8-19-5-4-6-20(15-19)18-39(36,37)22-10-11-23(26(31)17-22)29(35)33-21-9-12-25(30)24(16-21)27-7-2-3-14-32-27/h2-17H,18H2,1H3,(H,33,35)/b13-8+.

What are the key properties of methyl (E)-3-[3-[[3-chloro-4-[(4-chloro-3-pyridin-2-ylphenyl)carbamoyl]phenyl]sulfonylmethyl]phenyl]prop-2-enoate?

methyl (E)-3-[3-[[3-chloro-4-[(4-chloro-3-pyridin-2-ylphenyl)carbamoyl]phenyl]sulfonylmethyl]phenyl]prop-2-enoate has a molecular weight of 581.48 g/mol, XLogP of 6.47, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (E)-3-[3-[[3-chloro-4-[(4-chloro-3-pyridin-2-ylphenyl)carbamoyl]phenyl]sulfonylmethyl]phenyl]prop-2-enoate is sourced from PubChem (CID 161416397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).