3-(azetidin-1-ylsulfonyl)-2,5-dichlorobenzoic acid

C10H9Cl2NO4S — CID 43514529

IUPAC3-(azetidin-1-ylsulfonyl)-2,5-dichlorobenzoic acid
SMILESO=C(O)c1cc(Cl)cc(S(=O)(=O)N2CCC2)c1Cl
InChIInChI=1S/C10H9Cl2NO4S/c11-6-4-7(10(14)15)9(12)8(5-6)18(16,17)13-2-1-3-13/h4-5H,1-3H2,(H,14,15)
InChIKeyUMPRDMIRNFWKFV-UHFFFAOYSA-N
MW310.16 g/mol
LogP2.09
Rot. Bonds3

About 3-(azetidin-1-ylsulfonyl)-2,5-dichlorobenzoic acid

3-(azetidin-1-ylsulfonyl)-2,5-dichlorobenzoic acid (PubChem CID 43514529) has the molecular formula C10H9Cl2NO4S and a molecular weight of 310.16 g/mol. Its IUPAC name is 3-(azetidin-1-ylsulfonyl)-2,5-dichlorobenzoic acid.

Molecular Properties

Compound Name3-(azetidin-1-ylsulfonyl)-2,5-dichlorobenzoic acid
PubChem CID43514529
Molecular FormulaC10H9Cl2NO4S
Molecular Weight310.16 g/mol
Exact Mass308.96
IUPAC Name3-(azetidin-1-ylsulfonyl)-2,5-dichlorobenzoic acid
SMILESO=C(O)c1cc(Cl)cc(S(=O)(=O)N2CCC2)c1Cl
InChIInChI=1S/C10H9Cl2NO4S/c11-6-4-7(10(14)15)9(12)8(5-6)18(16,17)13-2-1-3-13/h4-5H,1-3H2,(H,14,15)
InChIKeyUMPRDMIRNFWKFV-UHFFFAOYSA-N
XLogP2.09
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.16
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(azepan-1-ylsulfonyl)-2,5-dichlorobenzoic acid
CID 43419773
2,5-dichloro-3-(4-methylpiperazin-1-yl)sulfonylbenzoic acid
CID 43514463
2,5-dichloro-3-(2,2-dimethylpyrrolidin-1-yl)sulfonylbenzoic acid
CID 63219584
5-(azetidin-1-ylsulfonyl)-2-chloro-3-fluorobenzoic acid
CID 81461648
5-chloro-2-methyl-3-thiomorpholin-4-ylsulfonylbenzoic acid
CID 82883111
5-chloro-2-methyl-3-morpholin-4-ylsulfonylbenzoic acid
CID 82883717
3-(4-aminopiperidin-1-yl)sulfonyl-5-chloro-2-methylbenzoic acid
CID 82875851
5-chloro-3-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]sulfonyl-2-fluorobenzoic acid
CID 107216000
2-(azetidin-1-ylsulfonyl)benzoic acid
CID 43440231
5-(azepan-1-ylsulfonyl)-2-bromo-4-chlorobenzoic acid
CID 20506104
1-(2,5-dichlorophenyl)sulfonylpyrrolidine
CID 767694
5-chloro-3-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-2-methylbenzoic acid
CID 114408252

Frequently Asked Questions

What is the IUPAC name of 3-(azetidin-1-ylsulfonyl)-2,5-dichlorobenzoic acid?
The IUPAC name of 3-(azetidin-1-ylsulfonyl)-2,5-dichlorobenzoic acid (CID 43514529) is 3-(azetidin-1-ylsulfonyl)-2,5-dichlorobenzoic acid.
What is the SMILES notation for 3-(azetidin-1-ylsulfonyl)-2,5-dichlorobenzoic acid?
The canonical SMILES for 3-(azetidin-1-ylsulfonyl)-2,5-dichlorobenzoic acid is O=C(O)c1cc(Cl)cc(S(=O)(=O)N2CCC2)c1Cl.
What is the InChIKey of 3-(azetidin-1-ylsulfonyl)-2,5-dichlorobenzoic acid?
The InChIKey is UMPRDMIRNFWKFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9Cl2NO4S/c11-6-4-7(10(14)15)9(12)8(5-6)18(16,17)13-2-1-3-13/h4-5H,1-3H2,(H,14,15).
What are the key properties of 3-(azetidin-1-ylsulfonyl)-2,5-dichlorobenzoic acid?
3-(azetidin-1-ylsulfonyl)-2,5-dichlorobenzoic acid has a molecular weight of 310.16 g/mol, XLogP of 2.09, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azetidin-1-ylsulfonyl)-2,5-dichlorobenzoic acid is sourced from PubChem (CID 43514529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).