2-[2-[2-[4-[(2-methoxycarbonylphenyl)sulfonylamino]phenoxy]ethoxy]phenyl]acetic acid;2-[2-[2-[4-[[4-(2-methylbutan-2-yl)phenyl]sulfonylamino]phenoxy]ethoxy]phenyl]acetic acid

C51H54N2O14S2 — CID 158268185

About 2-[2-[2-[4-[(2-methoxycarbonylphenyl)sulfonylamino]phenoxy]ethoxy]phenyl]acetic acid;2-[2-[2-[4-[[4-(2-methylbutan-2-yl)phenyl]sulfonylamino]phenoxy]ethoxy]phenyl]acetic acid

2-[2-[2-[4-[(2-methoxycarbonylphenyl)sulfonylamino]phenoxy]ethoxy]phenyl]acetic acid;2-[2-[2-[4-[[4-(2-methylbutan-2-yl)phenyl]sulfonylamino]phenoxy]ethoxy]phenyl]acetic acid (PubChem CID 158268185) has the molecular formula C51H54N2O14S2 and a molecular weight of 983.13 g/mol. Its IUPAC name is 2-[2-[2-[4-[(2-methoxycarbonylphenyl)sulfonylamino]phenoxy]ethoxy]phenyl]acetic acid;2-[2-[2-[4-[[4-(2-methylbutan-2-yl)phenyl]sulfonylamino]phenoxy]ethoxy]phenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[2-[4-[(2-methoxycarbonylphenyl)sulfonylamino]phenoxy]ethoxy]phenyl]acetic acid;2-[2-[2-[4-[[4-(2-methylbutan-2-yl)phenyl]sulfonylamino]phenoxy]ethoxy]phenyl]acetic acid
• PubChem CID: 158268185
• Molecular Formula: C51H54N2O14S2
• Molecular Weight: 983.13 g/mol
• Exact Mass: 982.30
• IUPAC Name: 2-[2-[2-[4-[(2-methoxycarbonylphenyl)sulfonylamino]phenoxy]ethoxy]phenyl]acetic acid;2-[2-[2-[4-[[4-(2-methylbutan-2-yl)phenyl]sulfonylamino]phenoxy]ethoxy]phenyl]acetic acid
• SMILES: CCC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(OCCOc3ccccc3CC(=O)O)cc2)cc1.COC(=O)c1ccccc1S(=O)(=O)Nc1ccc(OCCOc2ccccc2CC(=O)O)cc1
• InChI: InChI=1S/C27H31NO6S.C24H23NO8S/c1-4-27(2,3)21-9-15-24(16-10-21)35(31,32)28-22-11-13-23(14-12-22)33-17-18-34-25-8-6-5-7-20(25)19-26(29)30;1-31-24(28)20-7-3-5-9-22(20)34(29,30)25-18-10-12-19(13-11-18)32-14-15-33-21-8-4-2-6-17(21)16-23(26)27/h5-16,28H,4,17-19H2,1-3H3,(H,29,30);2-13,25H,14-16H2,1H3,(H,26,27)
• InChIKey: GISDFSSCNXTXPY-UHFFFAOYSA-N
• XLogP: 8.62
• TPSA: 230.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 23
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	983.13
LogP ≤ 5	8.62
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[4-[(2-methoxycarbonylphenyl)sulfonylamino]phenoxy]ethoxy]phenyl]acetic acid;2-[2-[2-[4-[[4-(2-methylbutan-2-yl)phenyl]sulfonylamino]phenoxy]ethoxy]phenyl]acetic acid?

The IUPAC name of 2-[2-[2-[4-[(2-methoxycarbonylphenyl)sulfonylamino]phenoxy]ethoxy]phenyl]acetic acid;2-[2-[2-[4-[[4-(2-methylbutan-2-yl)phenyl]sulfonylamino]phenoxy]ethoxy]phenyl]acetic acid (CID 158268185) is 2-[2-[2-[4-[(2-methoxycarbonylphenyl)sulfonylamino]phenoxy]ethoxy]phenyl]acetic acid;2-[2-[2-[4-[[4-(2-methylbutan-2-yl)phenyl]sulfonylamino]phenoxy]ethoxy]phenyl]acetic acid.

What is the SMILES notation for 2-[2-[2-[4-[(2-methoxycarbonylphenyl)sulfonylamino]phenoxy]ethoxy]phenyl]acetic acid;2-[2-[2-[4-[[4-(2-methylbutan-2-yl)phenyl]sulfonylamino]phenoxy]ethoxy]phenyl]acetic acid?

The canonical SMILES for 2-[2-[2-[4-[(2-methoxycarbonylphenyl)sulfonylamino]phenoxy]ethoxy]phenyl]acetic acid;2-[2-[2-[4-[[4-(2-methylbutan-2-yl)phenyl]sulfonylamino]phenoxy]ethoxy]phenyl]acetic acid is CCC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(OCCOc3ccccc3CC(=O)O)cc2)cc1.COC(=O)c1ccccc1S(=O)(=O)Nc1ccc(OCCOc2ccccc2CC(=O)O)cc1.

What is the InChIKey of 2-[2-[2-[4-[(2-methoxycarbonylphenyl)sulfonylamino]phenoxy]ethoxy]phenyl]acetic acid;2-[2-[2-[4-[[4-(2-methylbutan-2-yl)phenyl]sulfonylamino]phenoxy]ethoxy]phenyl]acetic acid?

The InChIKey is GISDFSSCNXTXPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31NO6S.C24H23NO8S/c1-4-27(2,3)21-9-15-24(16-10-21)35(31,32)28-22-11-13-23(14-12-22)33-17-18-34-25-8-6-5-7-20(25)19-26(29)30;1-31-24(28)20-7-3-5-9-22(20)34(29,30)25-18-10-12-19(13-11-18)32-14-15-33-21-8-4-2-6-17(21)16-23(26)27/h5-16,28H,4,17-19H2,1-3H3,(H,29,30);2-13,25H,14-16H2,1H3,(H,26,27).

What are the key properties of 2-[2-[2-[4-[(2-methoxycarbonylphenyl)sulfonylamino]phenoxy]ethoxy]phenyl]acetic acid;2-[2-[2-[4-[[4-(2-methylbutan-2-yl)phenyl]sulfonylamino]phenoxy]ethoxy]phenyl]acetic acid?

2-[2-[2-[4-[(2-methoxycarbonylphenyl)sulfonylamino]phenoxy]ethoxy]phenyl]acetic acid;2-[2-[2-[4-[[4-(2-methylbutan-2-yl)phenyl]sulfonylamino]phenoxy]ethoxy]phenyl]acetic acid has a molecular weight of 983.13 g/mol, XLogP of 8.62, 23 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[4-[(2-methoxycarbonylphenyl)sulfonylamino]phenoxy]ethoxy]phenyl]acetic acid;2-[2-[2-[4-[[4-(2-methylbutan-2-yl)phenyl]sulfonylamino]phenoxy]ethoxy]phenyl]acetic acid is sourced from PubChem (CID 158268185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).