2-[[5-[[4-(3-methylsulfinylphenyl)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid

C25H25NO6S2 — CID 75075648

IUPAC2-[[5-[[4-(3-methylsulfinylphenyl)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
SMILESCS(=O)c1cccc(-c2ccc(S(=O)(=O)NC3CCCc4c(OCC(=O)O)cccc43)cc2)c1
InChIInChI=1S/C25H25NO6S2/c1-33(29)19-6-2-5-18(15-19)17-11-13-20(14-12-17)34(30,31)26-23-9-3-8-22-21(23)7-4-10-24(22)32-16-25(27)28/h2,4-7,10-15,23,26H,3,8-9,16H2,1H3,(H,27,28)
InChIKeyCLXDZKYLVCMCDS-UHFFFAOYSA-N
MW499.61 g/mol
LogP3.91
Rot. Bonds8

About 2-[[5-[[4-(3-methylsulfinylphenyl)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid

2-[[5-[[4-(3-methylsulfinylphenyl)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid (PubChem CID 75075648) has the molecular formula C25H25NO6S2 and a molecular weight of 499.61 g/mol. Its IUPAC name is 2-[[5-[[4-(3-methylsulfinylphenyl)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[5-[[4-(3-methylsulfinylphenyl)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
PubChem CID75075648
Molecular FormulaC25H25NO6S2
Molecular Weight499.61 g/mol
Exact Mass499.11
IUPAC Name2-[[5-[[4-(3-methylsulfinylphenyl)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
SMILESCS(=O)c1cccc(-c2ccc(S(=O)(=O)NC3CCCc4c(OCC(=O)O)cccc43)cc2)c1
InChIInChI=1S/C25H25NO6S2/c1-33(29)19-6-2-5-18(15-19)17-11-13-20(14-12-17)34(30,31)26-23-9-3-8-22-21(23)7-4-10-24(22)32-16-25(27)28/h2,4-7,10-15,23,26H,3,8-9,16H2,1H3,(H,27,28)
InChIKeyCLXDZKYLVCMCDS-UHFFFAOYSA-N
XLogP3.91
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.61
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[[5-[[4-(3-methylsulfinylphenyl)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid with MolForge

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Related Compounds

2-[[5-[[4-(4-methylphenyl)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
CID 66633385
2-[[5-[[4-(3-nitrophenyl)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
CID 66633413
2-[[5-[[4-(5-fluoro-3-pyridinyl)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
CID 44815336
2-[[5-[[4-(3-methyl-2-pyridinyl)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
CID 44815333
2-[[(5R)-5-[[4-(5-chloro-2-methylphenyl)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
CID 59192626
2-[[5-[[4-(5-methyl-2-pyridinyl)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
CID 44814632
2-[[5-[[4-(6-methoxy-2-pyridinyl)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
CID 44816535
2-[[(5R)-5-[[3-methyl-4-(3-methylphenyl)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
CID 59192565
2-[[(5R)-5-[(3,5-ditert-butylphenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
CID 46174491
2-[[5-[[4-(3-tert-butyl-5-methylphenyl)phenyl]sulfonylamino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-1-yl]oxy]acetic acid
CID 71074639
tert-butyl 2-[[5-[[4-(3-methylsulfonylphenyl)phenyl]sulfonylamino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-1-yl]oxy]acetate
CID 71074534
2-[[(5R)-5-[[4-(4-chloro-2-fluorophenoxy)-3-hydroxyphenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
CID 143940283

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[[4-(3-methylsulfinylphenyl)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?
The IUPAC name of 2-[[5-[[4-(3-methylsulfinylphenyl)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid (CID 75075648) is 2-[[5-[[4-(3-methylsulfinylphenyl)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid.
What is the SMILES notation for 2-[[5-[[4-(3-methylsulfinylphenyl)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?
The canonical SMILES for 2-[[5-[[4-(3-methylsulfinylphenyl)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid is CS(=O)c1cccc(-c2ccc(S(=O)(=O)NC3CCCc4c(OCC(=O)O)cccc43)cc2)c1.
What is the InChIKey of 2-[[5-[[4-(3-methylsulfinylphenyl)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?
The InChIKey is CLXDZKYLVCMCDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25NO6S2/c1-33(29)19-6-2-5-18(15-19)17-11-13-20(14-12-17)34(30,31)26-23-9-3-8-22-21(23)7-4-10-24(22)32-16-25(27)28/h2,4-7,10-15,23,26H,3,8-9,16H2,1H3,(H,27,28).
What are the key properties of 2-[[5-[[4-(3-methylsulfinylphenyl)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?
2-[[5-[[4-(3-methylsulfinylphenyl)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid has a molecular weight of 499.61 g/mol, XLogP of 3.91, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[[4-(3-methylsulfinylphenyl)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid is sourced from PubChem (CID 75075648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).