2-[4-[(4-chlorophenyl)methoxy]-3-[[4-[(2E,4Z)-5-chloro-4-(trifluoromethyl)hexa-2,4-dien-2-yl]sulfonylpiperazin-1-yl]methyl]phenyl]acetic acid

C27H29Cl2F3N2O5S — CID 163755777

About 2-[4-[(4-chlorophenyl)methoxy]-3-[[4-[(2E,4Z)-5-chloro-4-(trifluoromethyl)hexa-2,4-dien-2-yl]sulfonylpiperazin-1-yl]methyl]phenyl]acetic acid

2-[4-[(4-chlorophenyl)methoxy]-3-[[4-[(2E,4Z)-5-chloro-4-(trifluoromethyl)hexa-2,4-dien-2-yl]sulfonylpiperazin-1-yl]methyl]phenyl]acetic acid (PubChem CID 163755777) has the molecular formula C27H29Cl2F3N2O5S and a molecular weight of 621.51 g/mol. Its IUPAC name is 2-[4-[(4-chlorophenyl)methoxy]-3-[[4-[(2E,4Z)-5-chloro-4-(trifluoromethyl)hexa-2,4-dien-2-yl]sulfonylpiperazin-1-yl]methyl]phenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[(4-chlorophenyl)methoxy]-3-[[4-[(2E,4Z)-5-chloro-4-(trifluoromethyl)hexa-2,4-dien-2-yl]sulfonylpiperazin-1-yl]methyl]phenyl]acetic acid
• PubChem CID: 163755777
• Molecular Formula: C27H29Cl2F3N2O5S
• Molecular Weight: 621.51 g/mol
• Exact Mass: 620.11
• IUPAC Name: 2-[4-[(4-chlorophenyl)methoxy]-3-[[4-[(2E,4Z)-5-chloro-4-(trifluoromethyl)hexa-2,4-dien-2-yl]sulfonylpiperazin-1-yl]methyl]phenyl]acetic acid
• SMILES: C/C(Cl)=C(\C=C(/C)S(=O)(=O)N1CCN(Cc2cc(CC(=O)O)ccc2OCc2ccc(Cl)cc2)CC1)C(F)(F)F
• InChI: InChI=1S/C27H29Cl2F3N2O5S/c1-18(13-24(19(2)28)27(30,31)32)40(37,38)34-11-9-33(10-12-34)16-22-14-21(15-26(35)36)5-8-25(22)39-17-20-3-6-23(29)7-4-20/h3-8,13-14H,9-12,15-17H2,1-2H3,(H,35,36)/b18-13+,24-19-
• InChIKey: LTXDVEMWJQGLST-ZLBVJSCZSA-N
• XLogP: 5.97
• TPSA: 87.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.51
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-chlorophenyl)methoxy]-3-[[4-[(2E,4Z)-5-chloro-4-(trifluoromethyl)hexa-2,4-dien-2-yl]sulfonylpiperazin-1-yl]methyl]phenyl]acetic acid?

The IUPAC name of 2-[4-[(4-chlorophenyl)methoxy]-3-[[4-[(2E,4Z)-5-chloro-4-(trifluoromethyl)hexa-2,4-dien-2-yl]sulfonylpiperazin-1-yl]methyl]phenyl]acetic acid (CID 163755777) is 2-[4-[(4-chlorophenyl)methoxy]-3-[[4-[(2E,4Z)-5-chloro-4-(trifluoromethyl)hexa-2,4-dien-2-yl]sulfonylpiperazin-1-yl]methyl]phenyl]acetic acid.

What is the SMILES notation for 2-[4-[(4-chlorophenyl)methoxy]-3-[[4-[(2E,4Z)-5-chloro-4-(trifluoromethyl)hexa-2,4-dien-2-yl]sulfonylpiperazin-1-yl]methyl]phenyl]acetic acid?

The canonical SMILES for 2-[4-[(4-chlorophenyl)methoxy]-3-[[4-[(2E,4Z)-5-chloro-4-(trifluoromethyl)hexa-2,4-dien-2-yl]sulfonylpiperazin-1-yl]methyl]phenyl]acetic acid is C/C(Cl)=C(\C=C(/C)S(=O)(=O)N1CCN(Cc2cc(CC(=O)O)ccc2OCc2ccc(Cl)cc2)CC1)C(F)(F)F.

What is the InChIKey of 2-[4-[(4-chlorophenyl)methoxy]-3-[[4-[(2E,4Z)-5-chloro-4-(trifluoromethyl)hexa-2,4-dien-2-yl]sulfonylpiperazin-1-yl]methyl]phenyl]acetic acid?

The InChIKey is LTXDVEMWJQGLST-ZLBVJSCZSA-N. The full InChI is InChI=1S/C27H29Cl2F3N2O5S/c1-18(13-24(19(2)28)27(30,31)32)40(37,38)34-11-9-33(10-12-34)16-22-14-21(15-26(35)36)5-8-25(22)39-17-20-3-6-23(29)7-4-20/h3-8,13-14H,9-12,15-17H2,1-2H3,(H,35,36)/b18-13+,24-19-.

What are the key properties of 2-[4-[(4-chlorophenyl)methoxy]-3-[[4-[(2E,4Z)-5-chloro-4-(trifluoromethyl)hexa-2,4-dien-2-yl]sulfonylpiperazin-1-yl]methyl]phenyl]acetic acid?

2-[4-[(4-chlorophenyl)methoxy]-3-[[4-[(2E,4Z)-5-chloro-4-(trifluoromethyl)hexa-2,4-dien-2-yl]sulfonylpiperazin-1-yl]methyl]phenyl]acetic acid has a molecular weight of 621.51 g/mol, XLogP of 5.97, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(4-chlorophenyl)methoxy]-3-[[4-[(2E,4Z)-5-chloro-4-(trifluoromethyl)hexa-2,4-dien-2-yl]sulfonylpiperazin-1-yl]methyl]phenyl]acetic acid is sourced from PubChem (CID 163755777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).