2-[4-[4-(butylcarbamoyl)-2-[(4-chlorophenyl)sulfonylamino]phenoxy]-3-methoxyphenyl]acetic acid

C26H27ClN2O7S — CID 10098978

About 2-[4-[4-(butylcarbamoyl)-2-[(4-chlorophenyl)sulfonylamino]phenoxy]-3-methoxyphenyl]acetic acid

2-[4-[4-(butylcarbamoyl)-2-[(4-chlorophenyl)sulfonylamino]phenoxy]-3-methoxyphenyl]acetic acid (PubChem CID 10098978) has the molecular formula C26H27ClN2O7S and a molecular weight of 547.03 g/mol. Its IUPAC name is 2-[4-[4-(butylcarbamoyl)-2-[(4-chlorophenyl)sulfonylamino]phenoxy]-3-methoxyphenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[4-(butylcarbamoyl)-2-[(4-chlorophenyl)sulfonylamino]phenoxy]-3-methoxyphenyl]acetic acid
• PubChem CID: 10098978
• Molecular Formula: C26H27ClN2O7S
• Molecular Weight: 547.03 g/mol
• Exact Mass: 546.12
• IUPAC Name: 2-[4-[4-(butylcarbamoyl)-2-[(4-chlorophenyl)sulfonylamino]phenoxy]-3-methoxyphenyl]acetic acid
• SMILES: CCCCNC(=O)c1ccc(Oc2ccc(CC(=O)O)cc2OC)c(NS(=O)(=O)c2ccc(Cl)cc2)c1
• InChI: InChI=1S/C26H27ClN2O7S/c1-3-4-13-28-26(32)18-6-12-22(36-23-11-5-17(15-25(30)31)14-24(23)35-2)21(16-18)29-37(33,34)20-9-7-19(27)8-10-20/h5-12,14,16,29H,3-4,13,15H2,1-2H3,(H,28,32)(H,30,31)
• InChIKey: TXUOHRIWXDQNGI-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 131.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.03
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(butylcarbamoyl)-2-[(4-chlorophenyl)sulfonylamino]phenoxy]-3-methoxyphenyl]acetic acid?

The IUPAC name of 2-[4-[4-(butylcarbamoyl)-2-[(4-chlorophenyl)sulfonylamino]phenoxy]-3-methoxyphenyl]acetic acid (CID 10098978) is 2-[4-[4-(butylcarbamoyl)-2-[(4-chlorophenyl)sulfonylamino]phenoxy]-3-methoxyphenyl]acetic acid.

What is the SMILES notation for 2-[4-[4-(butylcarbamoyl)-2-[(4-chlorophenyl)sulfonylamino]phenoxy]-3-methoxyphenyl]acetic acid?

The canonical SMILES for 2-[4-[4-(butylcarbamoyl)-2-[(4-chlorophenyl)sulfonylamino]phenoxy]-3-methoxyphenyl]acetic acid is CCCCNC(=O)c1ccc(Oc2ccc(CC(=O)O)cc2OC)c(NS(=O)(=O)c2ccc(Cl)cc2)c1.

What is the InChIKey of 2-[4-[4-(butylcarbamoyl)-2-[(4-chlorophenyl)sulfonylamino]phenoxy]-3-methoxyphenyl]acetic acid?

The InChIKey is TXUOHRIWXDQNGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN2O7S/c1-3-4-13-28-26(32)18-6-12-22(36-23-11-5-17(15-25(30)31)14-24(23)35-2)21(16-18)29-37(33,34)20-9-7-19(27)8-10-20/h5-12,14,16,29H,3-4,13,15H2,1-2H3,(H,28,32)(H,30,31).

What are the key properties of 2-[4-[4-(butylcarbamoyl)-2-[(4-chlorophenyl)sulfonylamino]phenoxy]-3-methoxyphenyl]acetic acid?

2-[4-[4-(butylcarbamoyl)-2-[(4-chlorophenyl)sulfonylamino]phenoxy]-3-methoxyphenyl]acetic acid has a molecular weight of 547.03 g/mol, XLogP of 5.10, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-(butylcarbamoyl)-2-[(4-chlorophenyl)sulfonylamino]phenoxy]-3-methoxyphenyl]acetic acid is sourced from PubChem (CID 10098978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).