4-[(3-tert-butyl-5-cyclopropylphenyl)methyl-[2-[[2-[(2,3-dichlorophenyl)methyl]-3,4,5,6-tetrafluorophenyl]sulfamoyl]acetyl]amino]-3-prop-2-ynoxybenzoic acid

C39H34Cl2F4N2O6S — CID 169029635

About 4-[(3-tert-butyl-5-cyclopropylphenyl)methyl-[2-[[2-[(2,3-dichlorophenyl)methyl]-3,4,5,6-tetrafluorophenyl]sulfamoyl]acetyl]amino]-3-prop-2-ynoxybenzoic acid

4-[(3-tert-butyl-5-cyclopropylphenyl)methyl-[2-[[2-[(2,3-dichlorophenyl)methyl]-3,4,5,6-tetrafluorophenyl]sulfamoyl]acetyl]amino]-3-prop-2-ynoxybenzoic acid (PubChem CID 169029635) has the molecular formula C39H34Cl2F4N2O6S and a molecular weight of 805.67 g/mol. Its IUPAC name is 4-[(3-tert-butyl-5-cyclopropylphenyl)methyl-[2-[[2-[(2,3-dichlorophenyl)methyl]-3,4,5,6-tetrafluorophenyl]sulfamoyl]acetyl]amino]-3-prop-2-ynoxybenzoic acid.

Molecular Properties

• Compound Name: 4-[(3-tert-butyl-5-cyclopropylphenyl)methyl-[2-[[2-[(2,3-dichlorophenyl)methyl]-3,4,5,6-tetrafluorophenyl]sulfamoyl]acetyl]amino]-3-prop-2-ynoxybenzoic acid
• PubChem CID: 169029635
• Molecular Formula: C39H34Cl2F4N2O6S
• Molecular Weight: 805.67 g/mol
• Exact Mass: 804.15
• IUPAC Name: 4-[(3-tert-butyl-5-cyclopropylphenyl)methyl-[2-[[2-[(2,3-dichlorophenyl)methyl]-3,4,5,6-tetrafluorophenyl]sulfamoyl]acetyl]amino]-3-prop-2-ynoxybenzoic acid
• SMILES: C#CCOc1cc(C(=O)O)ccc1N(Cc1cc(C2CC2)cc(C(C)(C)C)c1)C(=O)CS(=O)(=O)Nc1c(F)c(F)c(F)c(F)c1Cc1cccc(Cl)c1Cl
• InChI: InChI=1S/C39H34Cl2F4N2O6S/c1-5-13-53-30-18-24(38(49)50)11-12-29(30)47(19-21-14-25(22-9-10-22)16-26(15-21)39(2,3)4)31(48)20-54(51,52)46-37-27(33(42)34(43)35(44)36(37)45)17-23-7-6-8-28(40)32(23)41/h1,6-8,11-12,14-16,18,22,46H,9-10,13,17,19-20H2,2-4H3,(H,49,50)
• InChIKey: BONJFWDSIDGYLB-UHFFFAOYSA-N
• XLogP: 9.00
• TPSA: 113.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	805.67
LogP ≤ 5	9.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(3-tert-butyl-5-cyclopropylphenyl)methyl-[2-[[2-[(2,3-dichlorophenyl)methyl]-3,4,5,6-tetrafluorophenyl]sulfamoyl]acetyl]amino]-3-prop-2-ynoxybenzoic acid?

The IUPAC name of 4-[(3-tert-butyl-5-cyclopropylphenyl)methyl-[2-[[2-[(2,3-dichlorophenyl)methyl]-3,4,5,6-tetrafluorophenyl]sulfamoyl]acetyl]amino]-3-prop-2-ynoxybenzoic acid (CID 169029635) is 4-[(3-tert-butyl-5-cyclopropylphenyl)methyl-[2-[[2-[(2,3-dichlorophenyl)methyl]-3,4,5,6-tetrafluorophenyl]sulfamoyl]acetyl]amino]-3-prop-2-ynoxybenzoic acid.

What is the SMILES notation for 4-[(3-tert-butyl-5-cyclopropylphenyl)methyl-[2-[[2-[(2,3-dichlorophenyl)methyl]-3,4,5,6-tetrafluorophenyl]sulfamoyl]acetyl]amino]-3-prop-2-ynoxybenzoic acid?

The canonical SMILES for 4-[(3-tert-butyl-5-cyclopropylphenyl)methyl-[2-[[2-[(2,3-dichlorophenyl)methyl]-3,4,5,6-tetrafluorophenyl]sulfamoyl]acetyl]amino]-3-prop-2-ynoxybenzoic acid is C#CCOc1cc(C(=O)O)ccc1N(Cc1cc(C2CC2)cc(C(C)(C)C)c1)C(=O)CS(=O)(=O)Nc1c(F)c(F)c(F)c(F)c1Cc1cccc(Cl)c1Cl.

What is the InChIKey of 4-[(3-tert-butyl-5-cyclopropylphenyl)methyl-[2-[[2-[(2,3-dichlorophenyl)methyl]-3,4,5,6-tetrafluorophenyl]sulfamoyl]acetyl]amino]-3-prop-2-ynoxybenzoic acid?

The InChIKey is BONJFWDSIDGYLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H34Cl2F4N2O6S/c1-5-13-53-30-18-24(38(49)50)11-12-29(30)47(19-21-14-25(22-9-10-22)16-26(15-21)39(2,3)4)31(48)20-54(51,52)46-37-27(33(42)34(43)35(44)36(37)45)17-23-7-6-8-28(40)32(23)41/h1,6-8,11-12,14-16,18,22,46H,9-10,13,17,19-20H2,2-4H3,(H,49,50).

What are the key properties of 4-[(3-tert-butyl-5-cyclopropylphenyl)methyl-[2-[[2-[(2,3-dichlorophenyl)methyl]-3,4,5,6-tetrafluorophenyl]sulfamoyl]acetyl]amino]-3-prop-2-ynoxybenzoic acid?

4-[(3-tert-butyl-5-cyclopropylphenyl)methyl-[2-[[2-[(2,3-dichlorophenyl)methyl]-3,4,5,6-tetrafluorophenyl]sulfamoyl]acetyl]amino]-3-prop-2-ynoxybenzoic acid has a molecular weight of 805.67 g/mol, XLogP of 9.00, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3-tert-butyl-5-cyclopropylphenyl)methyl-[2-[[2-[(2,3-dichlorophenyl)methyl]-3,4,5,6-tetrafluorophenyl]sulfamoyl]acetyl]amino]-3-prop-2-ynoxybenzoic acid is sourced from PubChem (CID 169029635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).