2-[4-[[3-[(4-chlorophenyl)methyl]phenyl]sulfonylamino]-1-hydroxynaphthalen-2-yl]sulfanylacetic acid

C25H20ClNO5S2 — CID 90348657

About 2-[4-[[3-[(4-chlorophenyl)methyl]phenyl]sulfonylamino]-1-hydroxynaphthalen-2-yl]sulfanylacetic acid

2-[4-[[3-[(4-chlorophenyl)methyl]phenyl]sulfonylamino]-1-hydroxynaphthalen-2-yl]sulfanylacetic acid (PubChem CID 90348657) has the molecular formula C25H20ClNO5S2 and a molecular weight of 514.02 g/mol. Its IUPAC name is 2-[4-[[3-[(4-chlorophenyl)methyl]phenyl]sulfonylamino]-1-hydroxynaphthalen-2-yl]sulfanylacetic acid.

Molecular Properties

• Compound Name: 2-[4-[[3-[(4-chlorophenyl)methyl]phenyl]sulfonylamino]-1-hydroxynaphthalen-2-yl]sulfanylacetic acid
• PubChem CID: 90348657
• Molecular Formula: C25H20ClNO5S2
• Molecular Weight: 514.02 g/mol
• Exact Mass: 513.05
• IUPAC Name: 2-[4-[[3-[(4-chlorophenyl)methyl]phenyl]sulfonylamino]-1-hydroxynaphthalen-2-yl]sulfanylacetic acid
• SMILES: O=C(O)CSc1cc(NS(=O)(=O)c2cccc(Cc3ccc(Cl)cc3)c2)c2ccccc2c1O
• InChI: InChI=1S/C25H20ClNO5S2/c26-18-10-8-16(9-11-18)12-17-4-3-5-19(13-17)34(31,32)27-22-14-23(33-15-24(28)29)25(30)21-7-2-1-6-20(21)22/h1-11,13-14,27,30H,12,15H2,(H,28,29)
• InChIKey: BSFKYXPMMRYCJX-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 103.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.02
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulfonamide_B(41)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-[(4-chlorophenyl)methyl]phenyl]sulfonylamino]-1-hydroxynaphthalen-2-yl]sulfanylacetic acid?

The IUPAC name of 2-[4-[[3-[(4-chlorophenyl)methyl]phenyl]sulfonylamino]-1-hydroxynaphthalen-2-yl]sulfanylacetic acid (CID 90348657) is 2-[4-[[3-[(4-chlorophenyl)methyl]phenyl]sulfonylamino]-1-hydroxynaphthalen-2-yl]sulfanylacetic acid.

What is the SMILES notation for 2-[4-[[3-[(4-chlorophenyl)methyl]phenyl]sulfonylamino]-1-hydroxynaphthalen-2-yl]sulfanylacetic acid?

The canonical SMILES for 2-[4-[[3-[(4-chlorophenyl)methyl]phenyl]sulfonylamino]-1-hydroxynaphthalen-2-yl]sulfanylacetic acid is O=C(O)CSc1cc(NS(=O)(=O)c2cccc(Cc3ccc(Cl)cc3)c2)c2ccccc2c1O.

What is the InChIKey of 2-[4-[[3-[(4-chlorophenyl)methyl]phenyl]sulfonylamino]-1-hydroxynaphthalen-2-yl]sulfanylacetic acid?

The InChIKey is BSFKYXPMMRYCJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClNO5S2/c26-18-10-8-16(9-11-18)12-17-4-3-5-19(13-17)34(31,32)27-22-14-23(33-15-24(28)29)25(30)21-7-2-1-6-20(21)22/h1-11,13-14,27,30H,12,15H2,(H,28,29).

What are the key properties of 2-[4-[[3-[(4-chlorophenyl)methyl]phenyl]sulfonylamino]-1-hydroxynaphthalen-2-yl]sulfanylacetic acid?

2-[4-[[3-[(4-chlorophenyl)methyl]phenyl]sulfonylamino]-1-hydroxynaphthalen-2-yl]sulfanylacetic acid has a molecular weight of 514.02 g/mol, XLogP of 5.77, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[3-[(4-chlorophenyl)methyl]phenyl]sulfonylamino]-1-hydroxynaphthalen-2-yl]sulfanylacetic acid is sourced from PubChem (CID 90348657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).