(E)-3-[4-[[4-chloro-5-methyl-2-[(5-methylfuran-2-yl)sulfonyl-(2-methylpropyl)amino]phenoxy]methyl]-3-methylphenyl]prop-2-enoic acid

C27H30ClNO6S — CID 10143255

About (E)-3-[4-[[4-chloro-5-methyl-2-[(5-methylfuran-2-yl)sulfonyl-(2-methylpropyl)amino]phenoxy]methyl]-3-methylphenyl]prop-2-enoic acid

(E)-3-[4-[[4-chloro-5-methyl-2-[(5-methylfuran-2-yl)sulfonyl-(2-methylpropyl)amino]phenoxy]methyl]-3-methylphenyl]prop-2-enoic acid (PubChem CID 10143255) has the molecular formula C27H30ClNO6S and a molecular weight of 532.06 g/mol. Its IUPAC name is (E)-3-[4-[[4-chloro-5-methyl-2-[(5-methylfuran-2-yl)sulfonyl-(2-methylpropyl)amino]phenoxy]methyl]-3-methylphenyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[4-[[4-chloro-5-methyl-2-[(5-methylfuran-2-yl)sulfonyl-(2-methylpropyl)amino]phenoxy]methyl]-3-methylphenyl]prop-2-enoic acid
• PubChem CID: 10143255
• Molecular Formula: C27H30ClNO6S
• Molecular Weight: 532.06 g/mol
• Exact Mass: 531.15
• IUPAC Name: (E)-3-[4-[[4-chloro-5-methyl-2-[(5-methylfuran-2-yl)sulfonyl-(2-methylpropyl)amino]phenoxy]methyl]-3-methylphenyl]prop-2-enoic acid
• SMILES: Cc1ccc(S(=O)(=O)N(CC(C)C)c2cc(Cl)c(C)cc2OCc2ccc(/C=C/C(=O)O)cc2C)o1
• InChI: InChI=1S/C27H30ClNO6S/c1-17(2)15-29(36(32,33)27-11-6-20(5)35-27)24-14-23(28)19(4)13-25(24)34-16-22-9-7-21(12-18(22)3)8-10-26(30)31/h6-14,17H,15-16H2,1-5H3,(H,30,31)/b10-8+
• InChIKey: XNXSFIMCKBGDMA-CSKARUKUSA-N
• XLogP: 6.39
• TPSA: 97.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.06
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[[4-chloro-5-methyl-2-[(5-methylfuran-2-yl)sulfonyl-(2-methylpropyl)amino]phenoxy]methyl]-3-methylphenyl]prop-2-enoic acid?

The IUPAC name of (E)-3-[4-[[4-chloro-5-methyl-2-[(5-methylfuran-2-yl)sulfonyl-(2-methylpropyl)amino]phenoxy]methyl]-3-methylphenyl]prop-2-enoic acid (CID 10143255) is (E)-3-[4-[[4-chloro-5-methyl-2-[(5-methylfuran-2-yl)sulfonyl-(2-methylpropyl)amino]phenoxy]methyl]-3-methylphenyl]prop-2-enoic acid.

What is the SMILES notation for (E)-3-[4-[[4-chloro-5-methyl-2-[(5-methylfuran-2-yl)sulfonyl-(2-methylpropyl)amino]phenoxy]methyl]-3-methylphenyl]prop-2-enoic acid?

The canonical SMILES for (E)-3-[4-[[4-chloro-5-methyl-2-[(5-methylfuran-2-yl)sulfonyl-(2-methylpropyl)amino]phenoxy]methyl]-3-methylphenyl]prop-2-enoic acid is Cc1ccc(S(=O)(=O)N(CC(C)C)c2cc(Cl)c(C)cc2OCc2ccc(/C=C/C(=O)O)cc2C)o1.

What is the InChIKey of (E)-3-[4-[[4-chloro-5-methyl-2-[(5-methylfuran-2-yl)sulfonyl-(2-methylpropyl)amino]phenoxy]methyl]-3-methylphenyl]prop-2-enoic acid?

The InChIKey is XNXSFIMCKBGDMA-CSKARUKUSA-N. The full InChI is InChI=1S/C27H30ClNO6S/c1-17(2)15-29(36(32,33)27-11-6-20(5)35-27)24-14-23(28)19(4)13-25(24)34-16-22-9-7-21(12-18(22)3)8-10-26(30)31/h6-14,17H,15-16H2,1-5H3,(H,30,31)/b10-8+.

What are the key properties of (E)-3-[4-[[4-chloro-5-methyl-2-[(5-methylfuran-2-yl)sulfonyl-(2-methylpropyl)amino]phenoxy]methyl]-3-methylphenyl]prop-2-enoic acid?

(E)-3-[4-[[4-chloro-5-methyl-2-[(5-methylfuran-2-yl)sulfonyl-(2-methylpropyl)amino]phenoxy]methyl]-3-methylphenyl]prop-2-enoic acid has a molecular weight of 532.06 g/mol, XLogP of 6.39, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[4-[[4-chloro-5-methyl-2-[(5-methylfuran-2-yl)sulfonyl-(2-methylpropyl)amino]phenoxy]methyl]-3-methylphenyl]prop-2-enoic acid is sourced from PubChem (CID 10143255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).