2-[2-chloro-4-[(3-methoxycyclobutyl)-methylsulfamoyl]phenoxy]acetic acid

C14H18ClNO6S — CID 136581985

IUPAC2-[2-chloro-4-[(3-methoxycyclobutyl)-methylsulfamoyl]phenoxy]acetic acid
SMILESCOC1CC(N(C)S(=O)(=O)c2ccc(OCC(=O)O)c(Cl)c2)C1
InChIInChI=1S/C14H18ClNO6S/c1-16(9-5-10(6-9)21-2)23(19,20)11-3-4-13(12(15)7-11)22-8-14(17)18/h3-4,7,9-10H,5-6,8H2,1-2H3,(H,17,18)
InChIKeyPTUULCSRHISXRM-UHFFFAOYSA-N
MW363.82 g/mol
LogP1.60
Rot. Bonds7

About 2-[2-chloro-4-[(3-methoxycyclobutyl)-methylsulfamoyl]phenoxy]acetic acid

2-[2-chloro-4-[(3-methoxycyclobutyl)-methylsulfamoyl]phenoxy]acetic acid (PubChem CID 136581985) has the molecular formula C14H18ClNO6S and a molecular weight of 363.82 g/mol. Its IUPAC name is 2-[2-chloro-4-[(3-methoxycyclobutyl)-methylsulfamoyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-chloro-4-[(3-methoxycyclobutyl)-methylsulfamoyl]phenoxy]acetic acid
PubChem CID136581985
Molecular FormulaC14H18ClNO6S
Molecular Weight363.82 g/mol
Exact Mass363.05
IUPAC Name2-[2-chloro-4-[(3-methoxycyclobutyl)-methylsulfamoyl]phenoxy]acetic acid
SMILESCOC1CC(N(C)S(=O)(=O)c2ccc(OCC(=O)O)c(Cl)c2)C1
InChIInChI=1S/C14H18ClNO6S/c1-16(9-5-10(6-9)21-2)23(19,20)11-3-4-13(12(15)7-11)22-8-14(17)18/h3-4,7,9-10H,5-6,8H2,1-2H3,(H,17,18)
InChIKeyPTUULCSRHISXRM-UHFFFAOYSA-N
XLogP1.60
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.82
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[(5R)-5-[[3-chloro-4-(2-chlorophenoxy)phenyl]sulfonyl-methylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
CID 44815000
2-[4-[(4,4-difluorocyclohexyl)-methylsulfamoyl]-2-fluorophenoxy]acetic acid
CID 167760885
2-[2-chloro-4-[(3S)-3-fluoropyrrolidin-1-yl]sulfonylphenoxy]acetic acid
CID 154841751
3-chloro-4-[2-[cyclopropyl(ethyl)amino]-2-oxoethoxy]benzenesulfonyl chloride
CID 82911090
2-[4-(benzylsulfamoyl)-2-chlorophenoxy]acetic acid
CID 7342391
sodium 2-(2,4-dichlorophenoxy)acetic acid
CID 91996937
tris(2-(2,4-dichlorophenoxy)acetic acid);samarium
CID 164580360
2-[2-chloro-4-(oxazinan-2-ylsulfonyl)phenoxy]acetic acid
CID 166249433
2-[4-chloro-2-(2-chloro-4-ethylsulfonylphenoxy)phenoxy]acetic acid
CID 11338670
2-(4-acetyl-2-chlorophenoxy)acetic acid
CID 13400547
2-[2-chloro-4-[[(2R)-oxolan-2-yl]methylsulfamoyl]phenoxy]acetic acid
CID 146130981
calcium;2-(2,4-dichlorophenoxy)acetic acid;hydride
CID 173483555

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-4-[(3-methoxycyclobutyl)-methylsulfamoyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-chloro-4-[(3-methoxycyclobutyl)-methylsulfamoyl]phenoxy]acetic acid (CID 136581985) is 2-[2-chloro-4-[(3-methoxycyclobutyl)-methylsulfamoyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-chloro-4-[(3-methoxycyclobutyl)-methylsulfamoyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-chloro-4-[(3-methoxycyclobutyl)-methylsulfamoyl]phenoxy]acetic acid is COC1CC(N(C)S(=O)(=O)c2ccc(OCC(=O)O)c(Cl)c2)C1.
What is the InChIKey of 2-[2-chloro-4-[(3-methoxycyclobutyl)-methylsulfamoyl]phenoxy]acetic acid?
The InChIKey is PTUULCSRHISXRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO6S/c1-16(9-5-10(6-9)21-2)23(19,20)11-3-4-13(12(15)7-11)22-8-14(17)18/h3-4,7,9-10H,5-6,8H2,1-2H3,(H,17,18).
What are the key properties of 2-[2-chloro-4-[(3-methoxycyclobutyl)-methylsulfamoyl]phenoxy]acetic acid?
2-[2-chloro-4-[(3-methoxycyclobutyl)-methylsulfamoyl]phenoxy]acetic acid has a molecular weight of 363.82 g/mol, XLogP of 1.60, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-4-[(3-methoxycyclobutyl)-methylsulfamoyl]phenoxy]acetic acid is sourced from PubChem (CID 136581985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).