2-[2-[5-(azetidin-1-ylsulfonyl)-2-methylphenyl]-4-chlorophenoxy]acetic acid

C18H18ClNO5S — CID 70673336

IUPAC2-[2-[5-(azetidin-1-ylsulfonyl)-2-methylphenyl]-4-chlorophenoxy]acetic acid
SMILESCc1ccc(S(=O)(=O)N2CCC2)cc1-c1cc(Cl)ccc1OCC(=O)O
InChIInChI=1S/C18H18ClNO5S/c1-12-3-5-14(26(23,24)20-7-2-8-20)10-15(12)16-9-13(19)4-6-17(16)25-11-18(21)22/h3-6,9-10H,2,7-8,11H2,1H3,(H,21,22)
InChIKeyRSWLDBXMVNSBFP-UHFFFAOYSA-N
MW395.86 g/mol
LogP3.17
Rot. Bonds6

About 2-[2-[5-(azetidin-1-ylsulfonyl)-2-methylphenyl]-4-chlorophenoxy]acetic acid

2-[2-[5-(azetidin-1-ylsulfonyl)-2-methylphenyl]-4-chlorophenoxy]acetic acid (PubChem CID 70673336) has the molecular formula C18H18ClNO5S and a molecular weight of 395.86 g/mol. Its IUPAC name is 2-[2-[5-(azetidin-1-ylsulfonyl)-2-methylphenyl]-4-chlorophenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[5-(azetidin-1-ylsulfonyl)-2-methylphenyl]-4-chlorophenoxy]acetic acid
PubChem CID70673336
Molecular FormulaC18H18ClNO5S
Molecular Weight395.86 g/mol
Exact Mass395.06
IUPAC Name2-[2-[5-(azetidin-1-ylsulfonyl)-2-methylphenyl]-4-chlorophenoxy]acetic acid
SMILESCc1ccc(S(=O)(=O)N2CCC2)cc1-c1cc(Cl)ccc1OCC(=O)O
InChIInChI=1S/C18H18ClNO5S/c1-12-3-5-14(26(23,24)20-7-2-8-20)10-15(12)16-9-13(19)4-6-17(16)25-11-18(21)22/h3-6,9-10H,2,7-8,11H2,1H3,(H,21,22)
InChIKeyRSWLDBXMVNSBFP-UHFFFAOYSA-N
XLogP3.17
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.86
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-chloro-2-[2-methyl-5-(propan-2-ylsulfamoyl)phenyl]phenoxy]acetic acid
CID 70673214
2-[4-chloro-2-(2-chloro-4-methylsulfonylphenyl)phenoxy]acetic acid
CID 54586637
2-[4-chloro-2-[[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]phenoxy]acetic acid
CID 11540196
N-(5-chloro-2-methoxyphenyl)-2-(2-methyl-4-pyrrolidin-1-ylsulfonylphenoxy)acetamide
CID 4619509
2-(2-acetyl-4-chlorophenoxy)-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 4783784
N-(3,5-dichlorophenyl)-2-(2-methyl-4-pyrrolidin-1-ylsulfonylphenoxy)acetamide
CID 126394235
2-(2-methyl-4-pyrrolidin-1-ylsulfonylphenoxy)-1-pyrrolidin-1-ylethanone
CID 3161694
2-[2-chloro-4-[(3S)-3-fluoropyrrolidin-1-yl]sulfonylphenoxy]acetic acid
CID 154841751
2-[4-chloro-2-[3-methyl-4-(pyrrolidine-1-carbonyl)phenyl]phenoxy]acetic acid
CID 11530882
N-(2-chlorophenyl)-2-(2-methyl-4-pyrrolidin-1-ylsulfonylphenoxy)acetamide
CID 126395278
N-(3,4-dimethylphenyl)-2-(2-methyl-4-pyrrolidin-1-ylsulfonylphenoxy)acetamide
CID 126394212
2-(2-chloro-4-pyrrolidin-1-ylsulfonylphenoxy)-N-(2,5-dimethylphenyl)acetamide
CID 4587367

Frequently Asked Questions

What is the IUPAC name of 2-[2-[5-(azetidin-1-ylsulfonyl)-2-methylphenyl]-4-chlorophenoxy]acetic acid?
The IUPAC name of 2-[2-[5-(azetidin-1-ylsulfonyl)-2-methylphenyl]-4-chlorophenoxy]acetic acid (CID 70673336) is 2-[2-[5-(azetidin-1-ylsulfonyl)-2-methylphenyl]-4-chlorophenoxy]acetic acid.
What is the SMILES notation for 2-[2-[5-(azetidin-1-ylsulfonyl)-2-methylphenyl]-4-chlorophenoxy]acetic acid?
The canonical SMILES for 2-[2-[5-(azetidin-1-ylsulfonyl)-2-methylphenyl]-4-chlorophenoxy]acetic acid is Cc1ccc(S(=O)(=O)N2CCC2)cc1-c1cc(Cl)ccc1OCC(=O)O.
What is the InChIKey of 2-[2-[5-(azetidin-1-ylsulfonyl)-2-methylphenyl]-4-chlorophenoxy]acetic acid?
The InChIKey is RSWLDBXMVNSBFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNO5S/c1-12-3-5-14(26(23,24)20-7-2-8-20)10-15(12)16-9-13(19)4-6-17(16)25-11-18(21)22/h3-6,9-10H,2,7-8,11H2,1H3,(H,21,22).
What are the key properties of 2-[2-[5-(azetidin-1-ylsulfonyl)-2-methylphenyl]-4-chlorophenoxy]acetic acid?
2-[2-[5-(azetidin-1-ylsulfonyl)-2-methylphenyl]-4-chlorophenoxy]acetic acid has a molecular weight of 395.86 g/mol, XLogP of 3.17, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[5-(azetidin-1-ylsulfonyl)-2-methylphenyl]-4-chlorophenoxy]acetic acid is sourced from PubChem (CID 70673336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).