2-(1,5-dioxaspiro[5.5]undecan-9-yl)-2-[[4-(4-methoxyphenyl)phenyl]sulfonyl-methylamino]acetic acid

C25H31NO7S — CID 10206608

IUPAC2-(1,5-dioxaspiro[5.5]undecan-9-yl)-2-[[4-(4-methoxyphenyl)phenyl]sulfonyl-methylamino]acetic acid
SMILESCOc1ccc(-c2ccc(S(=O)(=O)N(C)C(C(=O)O)C3CCC4(CC3)OCCCO4)cc2)cc1
InChIInChI=1S/C25H31NO7S/c1-26(23(24(27)28)20-12-14-25(15-13-20)32-16-3-17-33-25)34(29,30)22-10-6-19(7-11-22)18-4-8-21(31-2)9-5-18/h4-11,20,23H,3,12-17H2,1-2H3,(H,27,28)
InChIKeyFHLZNKUIGLDLFB-UHFFFAOYSA-N
MW489.59 g/mol
LogP3.76
Rot. Bonds7

About 2-(1,5-dioxaspiro[5.5]undecan-9-yl)-2-[[4-(4-methoxyphenyl)phenyl]sulfonyl-methylamino]acetic acid

2-(1,5-dioxaspiro[5.5]undecan-9-yl)-2-[[4-(4-methoxyphenyl)phenyl]sulfonyl-methylamino]acetic acid (PubChem CID 10206608) has the molecular formula C25H31NO7S and a molecular weight of 489.59 g/mol. Its IUPAC name is 2-(1,5-dioxaspiro[5.5]undecan-9-yl)-2-[[4-(4-methoxyphenyl)phenyl]sulfonyl-methylamino]acetic acid.

Molecular Properties

Compound Name2-(1,5-dioxaspiro[5.5]undecan-9-yl)-2-[[4-(4-methoxyphenyl)phenyl]sulfonyl-methylamino]acetic acid
PubChem CID10206608
Molecular FormulaC25H31NO7S
Molecular Weight489.59 g/mol
Exact Mass489.18
IUPAC Name2-(1,5-dioxaspiro[5.5]undecan-9-yl)-2-[[4-(4-methoxyphenyl)phenyl]sulfonyl-methylamino]acetic acid
SMILESCOc1ccc(-c2ccc(S(=O)(=O)N(C)C(C(=O)O)C3CCC4(CC3)OCCCO4)cc2)cc1
InChIInChI=1S/C25H31NO7S/c1-26(23(24(27)28)20-12-14-25(15-13-20)32-16-3-17-33-25)34(29,30)22-10-6-19(7-11-22)18-4-8-21(31-2)9-5-18/h4-11,20,23H,3,12-17H2,1-2H3,(H,27,28)
InChIKeyFHLZNKUIGLDLFB-UHFFFAOYSA-N
XLogP3.76
TPSA102.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.59
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(1,5-dioxaspiro[5.5]undecan-9-yl)-2-[[4-(4-methoxyphenyl)phenyl]sulfonyl-methylamino]acetic acid?
The IUPAC name of 2-(1,5-dioxaspiro[5.5]undecan-9-yl)-2-[[4-(4-methoxyphenyl)phenyl]sulfonyl-methylamino]acetic acid (CID 10206608) is 2-(1,5-dioxaspiro[5.5]undecan-9-yl)-2-[[4-(4-methoxyphenyl)phenyl]sulfonyl-methylamino]acetic acid.
What is the SMILES notation for 2-(1,5-dioxaspiro[5.5]undecan-9-yl)-2-[[4-(4-methoxyphenyl)phenyl]sulfonyl-methylamino]acetic acid?
The canonical SMILES for 2-(1,5-dioxaspiro[5.5]undecan-9-yl)-2-[[4-(4-methoxyphenyl)phenyl]sulfonyl-methylamino]acetic acid is COc1ccc(-c2ccc(S(=O)(=O)N(C)C(C(=O)O)C3CCC4(CC3)OCCCO4)cc2)cc1.
What is the InChIKey of 2-(1,5-dioxaspiro[5.5]undecan-9-yl)-2-[[4-(4-methoxyphenyl)phenyl]sulfonyl-methylamino]acetic acid?
The InChIKey is FHLZNKUIGLDLFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NO7S/c1-26(23(24(27)28)20-12-14-25(15-13-20)32-16-3-17-33-25)34(29,30)22-10-6-19(7-11-22)18-4-8-21(31-2)9-5-18/h4-11,20,23H,3,12-17H2,1-2H3,(H,27,28).
What are the key properties of 2-(1,5-dioxaspiro[5.5]undecan-9-yl)-2-[[4-(4-methoxyphenyl)phenyl]sulfonyl-methylamino]acetic acid?
2-(1,5-dioxaspiro[5.5]undecan-9-yl)-2-[[4-(4-methoxyphenyl)phenyl]sulfonyl-methylamino]acetic acid has a molecular weight of 489.59 g/mol, XLogP of 3.76, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,5-dioxaspiro[5.5]undecan-9-yl)-2-[[4-(4-methoxyphenyl)phenyl]sulfonyl-methylamino]acetic acid is sourced from PubChem (CID 10206608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).