2-[1-methoxy-4-[(4-phenylphenyl)sulfonylamino]naphthalen-2-yl]sulfanylacetic acid

C25H21NO5S2 — CID 71548705

IUPAC2-[1-methoxy-4-[(4-phenylphenyl)sulfonylamino]naphthalen-2-yl]sulfanylacetic acid
SMILESCOc1c(SCC(=O)O)cc(NS(=O)(=O)c2ccc(-c3ccccc3)cc2)c2ccccc12
InChIInChI=1S/C25H21NO5S2/c1-31-25-21-10-6-5-9-20(21)22(15-23(25)32-16-24(27)28)26-33(29,30)19-13-11-18(12-14-19)17-7-3-2-4-8-17/h2-15,26H,16H2,1H3,(H,27,28)
InChIKeyLDKXKPXMNXCPOR-UHFFFAOYSA-N
MW479.58 g/mol
LogP5.49
Rot. Bonds8

About 2-[1-methoxy-4-[(4-phenylphenyl)sulfonylamino]naphthalen-2-yl]sulfanylacetic acid

2-[1-methoxy-4-[(4-phenylphenyl)sulfonylamino]naphthalen-2-yl]sulfanylacetic acid (PubChem CID 71548705) has the molecular formula C25H21NO5S2 and a molecular weight of 479.58 g/mol. Its IUPAC name is 2-[1-methoxy-4-[(4-phenylphenyl)sulfonylamino]naphthalen-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[1-methoxy-4-[(4-phenylphenyl)sulfonylamino]naphthalen-2-yl]sulfanylacetic acid
PubChem CID71548705
Molecular FormulaC25H21NO5S2
Molecular Weight479.58 g/mol
Exact Mass479.09
IUPAC Name2-[1-methoxy-4-[(4-phenylphenyl)sulfonylamino]naphthalen-2-yl]sulfanylacetic acid
SMILESCOc1c(SCC(=O)O)cc(NS(=O)(=O)c2ccc(-c3ccccc3)cc2)c2ccccc12
InChIInChI=1S/C25H21NO5S2/c1-31-25-21-10-6-5-9-20(21)22(15-23(25)32-16-24(27)28)26-33(29,30)19-13-11-18(12-14-19)17-7-3-2-4-8-17/h2-15,26H,16H2,1H3,(H,27,28)
InChIKeyLDKXKPXMNXCPOR-UHFFFAOYSA-N
XLogP5.49
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.58
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-methoxy-4-[(4-phenylphenyl)sulfonylamino]naphthalen-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[1-methoxy-4-[(4-phenylphenyl)sulfonylamino]naphthalen-2-yl]sulfanylacetic acid (CID 71548705) is 2-[1-methoxy-4-[(4-phenylphenyl)sulfonylamino]naphthalen-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[1-methoxy-4-[(4-phenylphenyl)sulfonylamino]naphthalen-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[1-methoxy-4-[(4-phenylphenyl)sulfonylamino]naphthalen-2-yl]sulfanylacetic acid is COc1c(SCC(=O)O)cc(NS(=O)(=O)c2ccc(-c3ccccc3)cc2)c2ccccc12.
What is the InChIKey of 2-[1-methoxy-4-[(4-phenylphenyl)sulfonylamino]naphthalen-2-yl]sulfanylacetic acid?
The InChIKey is LDKXKPXMNXCPOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21NO5S2/c1-31-25-21-10-6-5-9-20(21)22(15-23(25)32-16-24(27)28)26-33(29,30)19-13-11-18(12-14-19)17-7-3-2-4-8-17/h2-15,26H,16H2,1H3,(H,27,28).
What are the key properties of 2-[1-methoxy-4-[(4-phenylphenyl)sulfonylamino]naphthalen-2-yl]sulfanylacetic acid?
2-[1-methoxy-4-[(4-phenylphenyl)sulfonylamino]naphthalen-2-yl]sulfanylacetic acid has a molecular weight of 479.58 g/mol, XLogP of 5.49, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-methoxy-4-[(4-phenylphenyl)sulfonylamino]naphthalen-2-yl]sulfanylacetic acid is sourced from PubChem (CID 71548705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).