2-[1-(4-chloro-3-methylsulfonylbenzoyl)azetidin-3-yl]acetic acid

C13H14ClNO5S — CID 64603749

IUPAC2-[1-(4-chloro-3-methylsulfonylbenzoyl)azetidin-3-yl]acetic acid
SMILESCS(=O)(=O)c1cc(C(=O)N2CC(CC(=O)O)C2)ccc1Cl
InChIInChI=1S/C13H14ClNO5S/c1-21(19,20)11-5-9(2-3-10(11)14)13(18)15-6-8(7-15)4-12(16)17/h2-3,5,8H,4,6-7H2,1H3,(H,16,17)
InChIKeyQDYFQNOUFHBWFV-UHFFFAOYSA-N
MW331.78 g/mol
LogP1.29
Rot. Bonds4

About 2-[1-(4-chloro-3-methylsulfonylbenzoyl)azetidin-3-yl]acetic acid

2-[1-(4-chloro-3-methylsulfonylbenzoyl)azetidin-3-yl]acetic acid (PubChem CID 64603749) has the molecular formula C13H14ClNO5S and a molecular weight of 331.78 g/mol. Its IUPAC name is 2-[1-(4-chloro-3-methylsulfonylbenzoyl)azetidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(4-chloro-3-methylsulfonylbenzoyl)azetidin-3-yl]acetic acid
PubChem CID64603749
Molecular FormulaC13H14ClNO5S
Molecular Weight331.78 g/mol
Exact Mass331.03
IUPAC Name2-[1-(4-chloro-3-methylsulfonylbenzoyl)azetidin-3-yl]acetic acid
SMILESCS(=O)(=O)c1cc(C(=O)N2CC(CC(=O)O)C2)ccc1Cl
InChIInChI=1S/C13H14ClNO5S/c1-21(19,20)11-5-9(2-3-10(11)14)13(18)15-6-8(7-15)4-12(16)17/h2-3,5,8H,4,6-7H2,1H3,(H,16,17)
InChIKeyQDYFQNOUFHBWFV-UHFFFAOYSA-N
XLogP1.29
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.78
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-(3-bromo-4-chlorobenzoyl)azetidin-3-yl]acetic acid
CID 107997929
(4-chloro-3-methylsulfonylphenyl)-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
CID 79029528
(4-chloro-3-methylsulfonylphenyl)-(4-methylpiperidin-1-yl)methanone
CID 26773669
(4-chloro-3-methylsulfonylphenyl)-morpholin-4-ylmethanone
CID 26583462
2-[1-(4-methylbenzoyl)azetidin-3-yl]acetic acid
CID 64603311
2-[1-(3-chlorobenzoyl)azetidin-3-yl]acetic acid
CID 64603115
1-(4-chloro-3-methylsulfonylbenzoyl)piperidine-4-carboxamide
CID 31307506
2-chloro-5-(3,4-dimethylpyrrolidine-1-carbonyl)benzenesulfonyl chloride
CID 79187613
(4-chloro-3-methylsulfonylphenyl)-(2,4-dimethylpiperazin-1-yl)methanone
CID 71877222
2-[1-(3,4-dimethoxybenzoyl)azetidin-3-yl]acetic acid
CID 64604545
2-[1-(4-hydroxybenzoyl)azetidin-3-yl]acetic acid
CID 64603735
2-[1-(2-chloro-4-methylbenzoyl)azetidin-3-yl]acetic acid
CID 106860599

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-chloro-3-methylsulfonylbenzoyl)azetidin-3-yl]acetic acid?
The IUPAC name of 2-[1-(4-chloro-3-methylsulfonylbenzoyl)azetidin-3-yl]acetic acid (CID 64603749) is 2-[1-(4-chloro-3-methylsulfonylbenzoyl)azetidin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-(4-chloro-3-methylsulfonylbenzoyl)azetidin-3-yl]acetic acid?
The canonical SMILES for 2-[1-(4-chloro-3-methylsulfonylbenzoyl)azetidin-3-yl]acetic acid is CS(=O)(=O)c1cc(C(=O)N2CC(CC(=O)O)C2)ccc1Cl.
What is the InChIKey of 2-[1-(4-chloro-3-methylsulfonylbenzoyl)azetidin-3-yl]acetic acid?
The InChIKey is QDYFQNOUFHBWFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO5S/c1-21(19,20)11-5-9(2-3-10(11)14)13(18)15-6-8(7-15)4-12(16)17/h2-3,5,8H,4,6-7H2,1H3,(H,16,17).
What are the key properties of 2-[1-(4-chloro-3-methylsulfonylbenzoyl)azetidin-3-yl]acetic acid?
2-[1-(4-chloro-3-methylsulfonylbenzoyl)azetidin-3-yl]acetic acid has a molecular weight of 331.78 g/mol, XLogP of 1.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-chloro-3-methylsulfonylbenzoyl)azetidin-3-yl]acetic acid is sourced from PubChem (CID 64603749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).