methyl 2-[1-methoxy-4-[(4-phenylphenyl)sulfonylamino]naphthalen-2-yl]sulfanylacetate

C26H23NO5S2 — CID 86730597

IUPACmethyl 2-[1-methoxy-4-[(4-phenylphenyl)sulfonylamino]naphthalen-2-yl]sulfanylacetate
SMILESCOC(=O)CSc1cc(NS(=O)(=O)c2ccc(-c3ccccc3)cc2)c2ccccc2c1OC
InChIInChI=1S/C26H23NO5S2/c1-31-25(28)17-33-24-16-23(21-10-6-7-11-22(21)26(24)32-2)27-34(29,30)20-14-12-19(13-15-20)18-8-4-3-5-9-18/h3-16,27H,17H2,1-2H3
InChIKeyVFORQMKDNUDXAK-UHFFFAOYSA-N
MW493.61 g/mol
LogP5.58
Rot. Bonds8

About methyl 2-[1-methoxy-4-[(4-phenylphenyl)sulfonylamino]naphthalen-2-yl]sulfanylacetate

methyl 2-[1-methoxy-4-[(4-phenylphenyl)sulfonylamino]naphthalen-2-yl]sulfanylacetate (PubChem CID 86730597) has the molecular formula C26H23NO5S2 and a molecular weight of 493.61 g/mol. Its IUPAC name is methyl 2-[1-methoxy-4-[(4-phenylphenyl)sulfonylamino]naphthalen-2-yl]sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-[1-methoxy-4-[(4-phenylphenyl)sulfonylamino]naphthalen-2-yl]sulfanylacetate
PubChem CID86730597
Molecular FormulaC26H23NO5S2
Molecular Weight493.61 g/mol
Exact Mass493.10
IUPAC Namemethyl 2-[1-methoxy-4-[(4-phenylphenyl)sulfonylamino]naphthalen-2-yl]sulfanylacetate
SMILESCOC(=O)CSc1cc(NS(=O)(=O)c2ccc(-c3ccccc3)cc2)c2ccccc2c1OC
InChIInChI=1S/C26H23NO5S2/c1-31-25(28)17-33-24-16-23(21-10-6-7-11-22(21)26(24)32-2)27-34(29,30)20-14-12-19(13-15-20)18-8-4-3-5-9-18/h3-16,27H,17H2,1-2H3
InChIKeyVFORQMKDNUDXAK-UHFFFAOYSA-N
XLogP5.58
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.61
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[1-methoxy-4-[(4-phenylphenyl)sulfonylamino]naphthalen-2-yl]sulfanylacetate with MolForge

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Related Compounds

2-[(4-Benzenesulfonamido-1-hydroxynaphthalen-2-yl)sulfanyl]acetic acid
CID 992585
[(4-{[(4-Ethylphenyl)sulfonyl]amino}-1-hydroxy-2-naphthyl)thio]acetic acid
CID 992588
[(4-{[(4-Ethoxyphenyl)sulfonyl]amino}-1-hydroxy-2-naphthyl)sulfanyl]acetic acid
CID 992589
2-((4-((4-(tert-Butyl)phenyl)sulfonamido)-1-hydroxynaphthalen-2-yl)thio)acetic acid
CID 992590
({1-Hydroxy-4-[(2-naphthylsulfonyl)amino]-2-naphthyl}sulfanyl)acetic acid
CID 1184140
[(1-Hydroxy-4-{[(4-methoxyphenyl)sulfonyl]amino}-2-naphthyl)thio]acetic acid
CID 2058961
2-[1-Hydroxy-4-[(3-nitrophenyl)sulfonylamino]naphthalen-2-yl]sulfanylacetic acid
CID 2939678
2-[1-Hydroxy-4-[(2,4,5-trimethylphenyl)sulfonylamino]naphthalen-2-yl]sulfanylacetic acid
CID 6710564
2-[1-Hydroxy-4-[(4-methyl-3-nitrophenyl)sulfonylamino]naphthalen-2-yl]sulfanylacetic acid
CID 22695701
2-(4-(Biphenyl-4-ylsulfonamido)-1-hydroxynaphthalen-2-ylthio)acetic acid
CID 44609307
2-[4-[[4-(4-Chlorophenyl)phenyl]sulfonylamino]-1-hydroxynaphthalen-2-yl]sulfanylacetic acid
CID 71548702
2-[1-Hydroxy-4-[(3-phenylphenyl)sulfonylamino]naphthalen-2-yl]sulfanylacetic acid
CID 71549001

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-methoxy-4-[(4-phenylphenyl)sulfonylamino]naphthalen-2-yl]sulfanylacetate?
The IUPAC name of methyl 2-[1-methoxy-4-[(4-phenylphenyl)sulfonylamino]naphthalen-2-yl]sulfanylacetate (CID 86730597) is methyl 2-[1-methoxy-4-[(4-phenylphenyl)sulfonylamino]naphthalen-2-yl]sulfanylacetate.
What is the SMILES notation for methyl 2-[1-methoxy-4-[(4-phenylphenyl)sulfonylamino]naphthalen-2-yl]sulfanylacetate?
The canonical SMILES for methyl 2-[1-methoxy-4-[(4-phenylphenyl)sulfonylamino]naphthalen-2-yl]sulfanylacetate is COC(=O)CSc1cc(NS(=O)(=O)c2ccc(-c3ccccc3)cc2)c2ccccc2c1OC.
What is the InChIKey of methyl 2-[1-methoxy-4-[(4-phenylphenyl)sulfonylamino]naphthalen-2-yl]sulfanylacetate?
The InChIKey is VFORQMKDNUDXAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23NO5S2/c1-31-25(28)17-33-24-16-23(21-10-6-7-11-22(21)26(24)32-2)27-34(29,30)20-14-12-19(13-15-20)18-8-4-3-5-9-18/h3-16,27H,17H2,1-2H3.
What are the key properties of methyl 2-[1-methoxy-4-[(4-phenylphenyl)sulfonylamino]naphthalen-2-yl]sulfanylacetate?
methyl 2-[1-methoxy-4-[(4-phenylphenyl)sulfonylamino]naphthalen-2-yl]sulfanylacetate has a molecular weight of 493.61 g/mol, XLogP of 5.58, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-methoxy-4-[(4-phenylphenyl)sulfonylamino]naphthalen-2-yl]sulfanylacetate is sourced from PubChem (CID 86730597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).