5-(azepan-1-ylsulfonyl)-2,4-dichlorobenzoic acid

C13H15Cl2NO4S — CID 1070093

IUPAC5-(azepan-1-ylsulfonyl)-2,4-dichlorobenzoic acid
SMILESO=C(O)c1cc(S(=O)(=O)N2CCCCCC2)c(Cl)cc1Cl
InChIInChI=1S/C13H15Cl2NO4S/c14-10-8-11(15)12(7-9(10)13(17)18)21(19,20)16-5-3-1-2-4-6-16/h7-8H,1-6H2,(H,17,18)
InChIKeyVJOLIJAISGEYRQ-UHFFFAOYSA-N
MW352.24 g/mol
LogP3.26
Rot. Bonds3

About 5-(azepan-1-ylsulfonyl)-2,4-dichlorobenzoic acid

5-(azepan-1-ylsulfonyl)-2,4-dichlorobenzoic acid (PubChem CID 1070093) has the molecular formula C13H15Cl2NO4S and a molecular weight of 352.24 g/mol. Its IUPAC name is 5-(azepan-1-ylsulfonyl)-2,4-dichlorobenzoic acid.

Molecular Properties

Compound Name5-(azepan-1-ylsulfonyl)-2,4-dichlorobenzoic acid
PubChem CID1070093
Molecular FormulaC13H15Cl2NO4S
Molecular Weight352.24 g/mol
Exact Mass351.01
IUPAC Name5-(azepan-1-ylsulfonyl)-2,4-dichlorobenzoic acid
SMILESO=C(O)c1cc(S(=O)(=O)N2CCCCCC2)c(Cl)cc1Cl
InChIInChI=1S/C13H15Cl2NO4S/c14-10-8-11(15)12(7-9(10)13(17)18)21(19,20)16-5-3-1-2-4-6-16/h7-8H,1-6H2,(H,17,18)
InChIKeyVJOLIJAISGEYRQ-UHFFFAOYSA-N
XLogP3.26
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.24
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-(Aminosulfonyl)-2,4-dichlorobenzoic acid
CID 17655
2-Chloro-5-(piperidine-1-sulfonyl)benzoic acid
CID 767893
4-Chloro-3-(diethylsulfamoyl)benzoic acid
CID 767898
4-Chloro-3-(pyrrolidine-1-sulfonyl)benzoic acid
CID 1070198
rel-2-Chloro-5-(((3R,5S)-3,5-dimethyl-1-piperidinyl)sulfonyl)benzoic acid
CID 32335
Methyl 2,4-dichloro-5-(pyrrolidin-1-ylsulfonyl)benzoate
CID 767113
2,4-Dichloro-5-isobutylsulfamoyl-benzoic acid
CID 877955
2,4-Dichloro-5-(diethylsulfamoyl)benzoic acid
CID 767908
3-(Azepane-1-sulfonyl)-4-chloro-benzoic acid
CID 2318451
2-Chloro-5-(dimethylsulfamoyl)benzoic acid
CID 2324784
2,4-Dichloro-5-sulfamoylbenzoate
CID 3092240
Methyl 2,4-dichloro-5-[(2-oxo-1-pyrrolidinyl)sulfonyl]benzoate
CID 2994166

Frequently Asked Questions

What is the IUPAC name of 5-(azepan-1-ylsulfonyl)-2,4-dichlorobenzoic acid?
The IUPAC name of 5-(azepan-1-ylsulfonyl)-2,4-dichlorobenzoic acid (CID 1070093) is 5-(azepan-1-ylsulfonyl)-2,4-dichlorobenzoic acid.
What is the SMILES notation for 5-(azepan-1-ylsulfonyl)-2,4-dichlorobenzoic acid?
The canonical SMILES for 5-(azepan-1-ylsulfonyl)-2,4-dichlorobenzoic acid is O=C(O)c1cc(S(=O)(=O)N2CCCCCC2)c(Cl)cc1Cl.
What is the InChIKey of 5-(azepan-1-ylsulfonyl)-2,4-dichlorobenzoic acid?
The InChIKey is VJOLIJAISGEYRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Cl2NO4S/c14-10-8-11(15)12(7-9(10)13(17)18)21(19,20)16-5-3-1-2-4-6-16/h7-8H,1-6H2,(H,17,18).
What are the key properties of 5-(azepan-1-ylsulfonyl)-2,4-dichlorobenzoic acid?
5-(azepan-1-ylsulfonyl)-2,4-dichlorobenzoic acid has a molecular weight of 352.24 g/mol, XLogP of 3.26, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azepan-1-ylsulfonyl)-2,4-dichlorobenzoic acid is sourced from PubChem (CID 1070093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).