3-(5-carboxylatopentylsulfamoyl)-4-chlorobenzoate

C13H14ClNO6S-2 — CID 2133289

IUPAC3-(5-carboxylatopentylsulfamoyl)-4-chlorobenzoate
SMILESO=C([O-])CCCCCNS(=O)(=O)c1cc(C(=O)[O-])ccc1Cl
InChIInChI=1S/C13H16ClNO6S/c14-10-6-5-9(13(18)19)8-11(10)22(20,21)15-7-3-1-2-4-12(16)17/h5-6,8,15H,1-4,7H2,(H,16,17)(H,18,19)/p-2
InChIKeyAUXRZMIVAGQQOC-UHFFFAOYSA-L
MW347.78 g/mol
LogP-0.71
Rot. Bonds9

About 3-(5-carboxylatopentylsulfamoyl)-4-chlorobenzoate

3-(5-carboxylatopentylsulfamoyl)-4-chlorobenzoate (PubChem CID 2133289) has the molecular formula C13H14ClNO6S-2 and a molecular weight of 347.78 g/mol. Its IUPAC name is 3-(5-carboxylatopentylsulfamoyl)-4-chlorobenzoate.

Molecular Properties

Compound Name3-(5-carboxylatopentylsulfamoyl)-4-chlorobenzoate
PubChem CID2133289
Molecular FormulaC13H14ClNO6S-2
Molecular Weight347.78 g/mol
Exact Mass347.02
IUPAC Name3-(5-carboxylatopentylsulfamoyl)-4-chlorobenzoate
SMILESO=C([O-])CCCCCNS(=O)(=O)c1cc(C(=O)[O-])ccc1Cl
InChIInChI=1S/C13H16ClNO6S/c14-10-6-5-9(13(18)19)8-11(10)22(20,21)15-7-3-1-2-4-12(16)17/h5-6,8,15H,1-4,7H2,(H,16,17)(H,18,19)/p-2
InChIKeyAUXRZMIVAGQQOC-UHFFFAOYSA-L
XLogP-0.71
TPSA126.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.78
LogP ≤ 5-0.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(3-carboxylatopropylsulfamoyl)benzoate
CID 2141978
3-(butylsulfamoyl)-4-chlorobenzoyl chloride
CID 21316600
3-(2-carboxyethylsulfamoyl)-4-chlorobenzoic acid
CID 2100657
N-butyl-2-chloro-5-propanoylbenzenesulfonamide
CID 39431604
4-chloro-3-(hex-5-ynylsulfamoyl)benzoic acid
CID 106208979
4-chloro-3-(3-methoxypropylsulfamoyl)benzoic acid
CID 19096061
2-chloro-N-(5-hydroxypentyl)-5-nitrobenzenesulfonamide
CID 107317208
4-chloro-3-(3-cyanopropylsulfamoyl)benzoic acid
CID 62665661
4-chloro-3-(pent-4-ynylsulfamoyl)benzoic acid
CID 114159893
4-chloro-3-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzoate
CID 2095487
2,5-dichloro-N-(6-chlorohexyl)benzenesulfonamide
CID 107849099
3-(2-hydroxyethylsulfamoyl)-4-methylbenzoate
CID 7024656

Frequently Asked Questions

What is the IUPAC name of 3-(5-carboxylatopentylsulfamoyl)-4-chlorobenzoate?
The IUPAC name of 3-(5-carboxylatopentylsulfamoyl)-4-chlorobenzoate (CID 2133289) is 3-(5-carboxylatopentylsulfamoyl)-4-chlorobenzoate.
What is the SMILES notation for 3-(5-carboxylatopentylsulfamoyl)-4-chlorobenzoate?
The canonical SMILES for 3-(5-carboxylatopentylsulfamoyl)-4-chlorobenzoate is O=C([O-])CCCCCNS(=O)(=O)c1cc(C(=O)[O-])ccc1Cl.
What is the InChIKey of 3-(5-carboxylatopentylsulfamoyl)-4-chlorobenzoate?
The InChIKey is AUXRZMIVAGQQOC-UHFFFAOYSA-L. The full InChI is InChI=1S/C13H16ClNO6S/c14-10-6-5-9(13(18)19)8-11(10)22(20,21)15-7-3-1-2-4-12(16)17/h5-6,8,15H,1-4,7H2,(H,16,17)(H,18,19)/p-2.
What are the key properties of 3-(5-carboxylatopentylsulfamoyl)-4-chlorobenzoate?
3-(5-carboxylatopentylsulfamoyl)-4-chlorobenzoate has a molecular weight of 347.78 g/mol, XLogP of -0.71, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-carboxylatopentylsulfamoyl)-4-chlorobenzoate is sourced from PubChem (CID 2133289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).