pyridin-3-yl 2-chloro-5-(diethylsulfamoyl)benzoate

C16H17ClN2O4S — CID 649163

IUPACpyridin-3-yl 2-chloro-5-(diethylsulfamoyl)benzoate
SMILESCCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)Oc2cccnc2)c1
InChIInChI=1S/C16H17ClN2O4S/c1-3-19(4-2)24(21,22)13-7-8-15(17)14(10-13)16(20)23-12-6-5-9-18-11-12/h5-11H,3-4H2,1-2H3
InChIKeyBHTHTILAYPDUAZ-UHFFFAOYSA-N
MW368.84 g/mol
LogP2.98
Rot. Bonds6

About pyridin-3-yl 2-chloro-5-(diethylsulfamoyl)benzoate

pyridin-3-yl 2-chloro-5-(diethylsulfamoyl)benzoate (PubChem CID 649163) has the molecular formula C16H17ClN2O4S and a molecular weight of 368.84 g/mol. Its IUPAC name is pyridin-3-yl 2-chloro-5-(diethylsulfamoyl)benzoate.

Molecular Properties

Compound Namepyridin-3-yl 2-chloro-5-(diethylsulfamoyl)benzoate
PubChem CID649163
Molecular FormulaC16H17ClN2O4S
Molecular Weight368.84 g/mol
Exact Mass368.06
IUPAC Namepyridin-3-yl 2-chloro-5-(diethylsulfamoyl)benzoate
SMILESCCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)Oc2cccnc2)c1
InChIInChI=1S/C16H17ClN2O4S/c1-3-19(4-2)24(21,22)13-7-8-15(17)14(10-13)16(20)23-12-6-5-9-18-11-12/h5-11H,3-4H2,1-2H3
InChIKeyBHTHTILAYPDUAZ-UHFFFAOYSA-N
XLogP2.98
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.84
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of pyridin-3-yl 2-chloro-5-(diethylsulfamoyl)benzoate?
The IUPAC name of pyridin-3-yl 2-chloro-5-(diethylsulfamoyl)benzoate (CID 649163) is pyridin-3-yl 2-chloro-5-(diethylsulfamoyl)benzoate.
What is the SMILES notation for pyridin-3-yl 2-chloro-5-(diethylsulfamoyl)benzoate?
The canonical SMILES for pyridin-3-yl 2-chloro-5-(diethylsulfamoyl)benzoate is CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)Oc2cccnc2)c1.
What is the InChIKey of pyridin-3-yl 2-chloro-5-(diethylsulfamoyl)benzoate?
The InChIKey is BHTHTILAYPDUAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2O4S/c1-3-19(4-2)24(21,22)13-7-8-15(17)14(10-13)16(20)23-12-6-5-9-18-11-12/h5-11H,3-4H2,1-2H3.
What are the key properties of pyridin-3-yl 2-chloro-5-(diethylsulfamoyl)benzoate?
pyridin-3-yl 2-chloro-5-(diethylsulfamoyl)benzoate has a molecular weight of 368.84 g/mol, XLogP of 2.98, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-3-yl 2-chloro-5-(diethylsulfamoyl)benzoate is sourced from PubChem (CID 649163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).