2-[[5-chloro-3-(3-chlorophenyl)-5-fluorocyclohexa-1,3-dien-1-yl]methyl-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetic acid

C26H26Cl2FNO5S — CID 67355114

About 2-[[5-chloro-3-(3-chlorophenyl)-5-fluorocyclohexa-1,3-dien-1-yl]methyl-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetic acid

2-[[5-chloro-3-(3-chlorophenyl)-5-fluorocyclohexa-1,3-dien-1-yl]methyl-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetic acid (PubChem CID 67355114) has the molecular formula C26H26Cl2FNO5S and a molecular weight of 554.47 g/mol. Its IUPAC name is 2-[[5-chloro-3-(3-chlorophenyl)-5-fluorocyclohexa-1,3-dien-1-yl]methyl-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[5-chloro-3-(3-chlorophenyl)-5-fluorocyclohexa-1,3-dien-1-yl]methyl-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetic acid
• PubChem CID: 67355114
• Molecular Formula: C26H26Cl2FNO5S
• Molecular Weight: 554.47 g/mol
• Exact Mass: 553.09
• IUPAC Name: 2-[[5-chloro-3-(3-chlorophenyl)-5-fluorocyclohexa-1,3-dien-1-yl]methyl-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetic acid
• SMILES: CC1(C)CCc2cc(S(=O)(=O)N(CC(=O)O)CC3=CC(c4cccc(Cl)c4)=CC(F)(Cl)C3)ccc2O1
• InChI: InChI=1S/C26H26Cl2FNO5S/c1-25(2)9-8-19-12-22(6-7-23(19)35-25)36(33,34)30(16-24(31)32)15-17-10-20(14-26(28,29)13-17)18-4-3-5-21(27)11-18/h3-7,10-12,14H,8-9,13,15-16H2,1-2H3,(H,31,32)
• InChIKey: MBLVEESUMICHTQ-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 83.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.47
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-3-(3-chlorophenyl)-5-fluorocyclohexa-1,3-dien-1-yl]methyl-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetic acid?

The IUPAC name of 2-[[5-chloro-3-(3-chlorophenyl)-5-fluorocyclohexa-1,3-dien-1-yl]methyl-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetic acid (CID 67355114) is 2-[[5-chloro-3-(3-chlorophenyl)-5-fluorocyclohexa-1,3-dien-1-yl]methyl-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetic acid.

What is the SMILES notation for 2-[[5-chloro-3-(3-chlorophenyl)-5-fluorocyclohexa-1,3-dien-1-yl]methyl-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetic acid?

The canonical SMILES for 2-[[5-chloro-3-(3-chlorophenyl)-5-fluorocyclohexa-1,3-dien-1-yl]methyl-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetic acid is CC1(C)CCc2cc(S(=O)(=O)N(CC(=O)O)CC3=CC(c4cccc(Cl)c4)=CC(F)(Cl)C3)ccc2O1.

What is the InChIKey of 2-[[5-chloro-3-(3-chlorophenyl)-5-fluorocyclohexa-1,3-dien-1-yl]methyl-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetic acid?

The InChIKey is MBLVEESUMICHTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26Cl2FNO5S/c1-25(2)9-8-19-12-22(6-7-23(19)35-25)36(33,34)30(16-24(31)32)15-17-10-20(14-26(28,29)13-17)18-4-3-5-21(27)11-18/h3-7,10-12,14H,8-9,13,15-16H2,1-2H3,(H,31,32).

What are the key properties of 2-[[5-chloro-3-(3-chlorophenyl)-5-fluorocyclohexa-1,3-dien-1-yl]methyl-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetic acid?

2-[[5-chloro-3-(3-chlorophenyl)-5-fluorocyclohexa-1,3-dien-1-yl]methyl-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetic acid has a molecular weight of 554.47 g/mol, XLogP of 5.84, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-chloro-3-(3-chlorophenyl)-5-fluorocyclohexa-1,3-dien-1-yl]methyl-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetic acid is sourced from PubChem (CID 67355114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).