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

C24H18ClNO5S2 — CID 71548702

IUPAC2-[4-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-1-hydroxynaphthalen-2-yl]sulfanylacetic acid
SMILESO=C(O)CSc1cc(NS(=O)(=O)c2ccc(-c3ccc(Cl)cc3)cc2)c2ccccc2c1O
InChIInChI=1S/C24H18ClNO5S2/c25-17-9-5-15(6-10-17)16-7-11-18(12-8-16)33(30,31)26-21-13-22(32-14-23(27)28)24(29)20-4-2-1-3-19(20)21/h1-13,26,29H,14H2,(H,27,28)
InChIKeyNZJRLTZEJDEFLT-UHFFFAOYSA-N
MW500.00 g/mol
LogP5.84
Rot. Bonds7

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

2-[4-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-1-hydroxynaphthalen-2-yl]sulfanylacetic acid (PubChem CID 71548702) has the molecular formula C24H18ClNO5S2 and a molecular weight of 500.00 g/mol. Its IUPAC name is 2-[4-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-1-hydroxynaphthalen-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[4-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-1-hydroxynaphthalen-2-yl]sulfanylacetic acid
PubChem CID71548702
Molecular FormulaC24H18ClNO5S2
Molecular Weight500.00 g/mol
Exact Mass499.03
IUPAC Name2-[4-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-1-hydroxynaphthalen-2-yl]sulfanylacetic acid
SMILESO=C(O)CSc1cc(NS(=O)(=O)c2ccc(-c3ccc(Cl)cc3)cc2)c2ccccc2c1O
InChIInChI=1S/C24H18ClNO5S2/c25-17-9-5-15(6-10-17)16-7-11-18(12-8-16)33(30,31)26-21-13-22(32-14-23(27)28)24(29)20-4-2-1-3-19(20)21/h1-13,26,29H,14H2,(H,27,28)
InChIKeyNZJRLTZEJDEFLT-UHFFFAOYSA-N
XLogP5.84
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.00
LogP ≤ 55.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-1-hydroxynaphthalen-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[4-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-1-hydroxynaphthalen-2-yl]sulfanylacetic acid (CID 71548702) is 2-[4-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-1-hydroxynaphthalen-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[4-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-1-hydroxynaphthalen-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[4-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-1-hydroxynaphthalen-2-yl]sulfanylacetic acid is O=C(O)CSc1cc(NS(=O)(=O)c2ccc(-c3ccc(Cl)cc3)cc2)c2ccccc2c1O.
What is the InChIKey of 2-[4-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-1-hydroxynaphthalen-2-yl]sulfanylacetic acid?
The InChIKey is NZJRLTZEJDEFLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClNO5S2/c25-17-9-5-15(6-10-17)16-7-11-18(12-8-16)33(30,31)26-21-13-22(32-14-23(27)28)24(29)20-4-2-1-3-19(20)21/h1-13,26,29H,14H2,(H,27,28).
What are the key properties of 2-[4-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-1-hydroxynaphthalen-2-yl]sulfanylacetic acid?
2-[4-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-1-hydroxynaphthalen-2-yl]sulfanylacetic acid has a molecular weight of 500.00 g/mol, XLogP of 5.84, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-1-hydroxynaphthalen-2-yl]sulfanylacetic acid is sourced from PubChem (CID 71548702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).