2-[2-chloro-4-(1,4-dioxa-9-azaspiro[4.5]decan-9-ylsulfonyl)phenoxy]acetic acid

C15H18ClNO7S — CID 136531151

IUPAC2-[2-chloro-4-(1,4-dioxa-9-azaspiro[4.5]decan-9-ylsulfonyl)phenoxy]acetic acid
SMILESO=C(O)COc1ccc(S(=O)(=O)N2CCCC3(C2)OCCO3)cc1Cl
InChIInChI=1S/C15H18ClNO7S/c16-12-8-11(2-3-13(12)22-9-14(18)19)25(20,21)17-5-1-4-15(10-17)23-6-7-24-15/h2-3,8H,1,4-7,9-10H2,(H,18,19)
InChIKeyFURDSGRIWFRSQL-UHFFFAOYSA-N
MW391.83 g/mol
LogP1.33
Rot. Bonds5

About 2-[2-chloro-4-(1,4-dioxa-9-azaspiro[4.5]decan-9-ylsulfonyl)phenoxy]acetic acid

2-[2-chloro-4-(1,4-dioxa-9-azaspiro[4.5]decan-9-ylsulfonyl)phenoxy]acetic acid (PubChem CID 136531151) has the molecular formula C15H18ClNO7S and a molecular weight of 391.83 g/mol. Its IUPAC name is 2-[2-chloro-4-(1,4-dioxa-9-azaspiro[4.5]decan-9-ylsulfonyl)phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-chloro-4-(1,4-dioxa-9-azaspiro[4.5]decan-9-ylsulfonyl)phenoxy]acetic acid
PubChem CID136531151
Molecular FormulaC15H18ClNO7S
Molecular Weight391.83 g/mol
Exact Mass391.05
IUPAC Name2-[2-chloro-4-(1,4-dioxa-9-azaspiro[4.5]decan-9-ylsulfonyl)phenoxy]acetic acid
SMILESO=C(O)COc1ccc(S(=O)(=O)N2CCCC3(C2)OCCO3)cc1Cl
InChIInChI=1S/C15H18ClNO7S/c16-12-8-11(2-3-13(12)22-9-14(18)19)25(20,21)17-5-1-4-15(10-17)23-6-7-24-15/h2-3,8H,1,4-7,9-10H2,(H,18,19)
InChIKeyFURDSGRIWFRSQL-UHFFFAOYSA-N
XLogP1.33
TPSA102.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.83
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(2-chloro-4-morpholin-4-ylsulfonylphenoxy)acetate
CID 7457826
2-[2-chloro-4-(oxazinan-2-ylsulfonyl)phenoxy]acetic acid
CID 166249433
4-(2-chloro-4-pyrrolidin-1-ylsulfonylphenoxy)butanoic acid
CID 146132875
2-(2-chloro-4-piperidin-1-ylsulfonylphenoxy)acetamide
CID 4667285
2-[2-chloro-4-[(3S)-3-fluoropyrrolidin-1-yl]sulfonylphenoxy]acetic acid
CID 154841751
2-(4-morpholin-4-ylsulfonyl-2-nitrophenoxy)acetic acid
CID 16771112
1-(3-chloro-4-methoxyphenyl)sulfonyl-3-methylpiperidine-3-carboxylic acid
CID 136533171
2-(2-chloro-4-pyrrolidin-1-ylsulfonylphenoxy)-N-ethylacetamide
CID 3306707
2-[2-fluoro-4-(3-oxa-9-azaspiro[5.5]undecan-9-ylsulfonyl)phenoxy]acetic acid
CID 154744045
1-(3-chloro-4-methoxyphenyl)sulfonyl-3-methylpiperidin-3-ol
CID 115872336
2-(2-chloro-4-piperidin-1-ylsulfonylphenoxy)-N-ethylacetamide
CID 27161142
2-(2-chloro-4-pyrrolidin-1-ylsulfonylphenoxy)-N-(2,4,5-trichlorophenyl)acetamide
CID 3950701

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-4-(1,4-dioxa-9-azaspiro[4.5]decan-9-ylsulfonyl)phenoxy]acetic acid?
The IUPAC name of 2-[2-chloro-4-(1,4-dioxa-9-azaspiro[4.5]decan-9-ylsulfonyl)phenoxy]acetic acid (CID 136531151) is 2-[2-chloro-4-(1,4-dioxa-9-azaspiro[4.5]decan-9-ylsulfonyl)phenoxy]acetic acid.
What is the SMILES notation for 2-[2-chloro-4-(1,4-dioxa-9-azaspiro[4.5]decan-9-ylsulfonyl)phenoxy]acetic acid?
The canonical SMILES for 2-[2-chloro-4-(1,4-dioxa-9-azaspiro[4.5]decan-9-ylsulfonyl)phenoxy]acetic acid is O=C(O)COc1ccc(S(=O)(=O)N2CCCC3(C2)OCCO3)cc1Cl.
What is the InChIKey of 2-[2-chloro-4-(1,4-dioxa-9-azaspiro[4.5]decan-9-ylsulfonyl)phenoxy]acetic acid?
The InChIKey is FURDSGRIWFRSQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClNO7S/c16-12-8-11(2-3-13(12)22-9-14(18)19)25(20,21)17-5-1-4-15(10-17)23-6-7-24-15/h2-3,8H,1,4-7,9-10H2,(H,18,19).
What are the key properties of 2-[2-chloro-4-(1,4-dioxa-9-azaspiro[4.5]decan-9-ylsulfonyl)phenoxy]acetic acid?
2-[2-chloro-4-(1,4-dioxa-9-azaspiro[4.5]decan-9-ylsulfonyl)phenoxy]acetic acid has a molecular weight of 391.83 g/mol, XLogP of 1.33, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-4-(1,4-dioxa-9-azaspiro[4.5]decan-9-ylsulfonyl)phenoxy]acetic acid is sourced from PubChem (CID 136531151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).