3-chloro-N-(3-cyanophenyl)sulfonyl-4,5-dimethoxybenzamide

C16H13ClN2O5S — CID 75403992

IUPAC3-chloro-N-(3-cyanophenyl)sulfonyl-4,5-dimethoxybenzamide
SMILESCOc1cc(C(=O)NS(=O)(=O)c2cccc(C#N)c2)cc(Cl)c1OC
InChIInChI=1S/C16H13ClN2O5S/c1-23-14-8-11(7-13(17)15(14)24-2)16(20)19-25(21,22)12-5-3-4-10(6-12)9-18/h3-8H,1-2H3,(H,19,20)
InChIKeyPJSGLDHBSDLSIA-UHFFFAOYSA-N
MW380.81 g/mol
LogP2.35
Rot. Bonds5

About 3-chloro-N-(3-cyanophenyl)sulfonyl-4,5-dimethoxybenzamide

3-chloro-N-(3-cyanophenyl)sulfonyl-4,5-dimethoxybenzamide (PubChem CID 75403992) has the molecular formula C16H13ClN2O5S and a molecular weight of 380.81 g/mol. Its IUPAC name is 3-chloro-N-(3-cyanophenyl)sulfonyl-4,5-dimethoxybenzamide.

Molecular Properties

Compound Name3-chloro-N-(3-cyanophenyl)sulfonyl-4,5-dimethoxybenzamide
PubChem CID75403992
Molecular FormulaC16H13ClN2O5S
Molecular Weight380.81 g/mol
Exact Mass380.02
IUPAC Name3-chloro-N-(3-cyanophenyl)sulfonyl-4,5-dimethoxybenzamide
SMILESCOc1cc(C(=O)NS(=O)(=O)c2cccc(C#N)c2)cc(Cl)c1OC
InChIInChI=1S/C16H13ClN2O5S/c1-23-14-8-11(7-13(17)15(14)24-2)16(20)19-25(21,22)12-5-3-4-10(6-12)9-18/h3-8H,1-2H3,(H,19,20)
InChIKeyPJSGLDHBSDLSIA-UHFFFAOYSA-N
XLogP2.35
TPSA105.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.81
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-cyanophenyl)sulfonyl-3,4-dimethoxybenzamide
CID 71940242
N'-(3-cyanophenyl)sulfonyl-3,4,5-trimethoxybenzohydrazide
CID 8523669
3-chloro-N-(4-chlorophenyl)sulfonyl-4-ethoxy-5-methoxybenzamide
CID 51109848
3,4,5-trimethoxy-N-(3-phenylphenyl)sulfonylbenzamide
CID 91328901
3-chloro-4,5-dimethoxy-N-(3-sulfamoylphenyl)benzamide
CID 9413012
N-[3-(butylsulfamoyl)phenyl]-3-chloro-4,5-dimethoxybenzamide
CID 27992662
N-[4-[(3-cyanophenyl)sulfonylamino]-5-methoxy-2-methylphenyl]benzamide
CID 3738165
3-chloro-N-[3-(diethylsulfamoyl)phenyl]-4,5-dimethoxybenzamide
CID 26252009
1-(4-chlorophenyl)-3-(3-cyanophenyl)sulfonylurea
CID 14763066
3-cyano-N-[3-[(3,4-dichlorophenyl)sulfonylamino]-4-methoxyphenyl]benzamide
CID 35864739
4-(2-amino-2-oxoethoxy)-N-[4-cyano-3-(trifluoromethyl)phenyl]sulfonyl-3,5-dimethoxybenzamide
CID 55757869
3-chloro-N-(3-iodophenyl)-4,5-dimethoxybenzamide
CID 3543943

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(3-cyanophenyl)sulfonyl-4,5-dimethoxybenzamide?
The IUPAC name of 3-chloro-N-(3-cyanophenyl)sulfonyl-4,5-dimethoxybenzamide (CID 75403992) is 3-chloro-N-(3-cyanophenyl)sulfonyl-4,5-dimethoxybenzamide.
What is the SMILES notation for 3-chloro-N-(3-cyanophenyl)sulfonyl-4,5-dimethoxybenzamide?
The canonical SMILES for 3-chloro-N-(3-cyanophenyl)sulfonyl-4,5-dimethoxybenzamide is COc1cc(C(=O)NS(=O)(=O)c2cccc(C#N)c2)cc(Cl)c1OC.
What is the InChIKey of 3-chloro-N-(3-cyanophenyl)sulfonyl-4,5-dimethoxybenzamide?
The InChIKey is PJSGLDHBSDLSIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2O5S/c1-23-14-8-11(7-13(17)15(14)24-2)16(20)19-25(21,22)12-5-3-4-10(6-12)9-18/h3-8H,1-2H3,(H,19,20).
What are the key properties of 3-chloro-N-(3-cyanophenyl)sulfonyl-4,5-dimethoxybenzamide?
3-chloro-N-(3-cyanophenyl)sulfonyl-4,5-dimethoxybenzamide has a molecular weight of 380.81 g/mol, XLogP of 2.35, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(3-cyanophenyl)sulfonyl-4,5-dimethoxybenzamide is sourced from PubChem (CID 75403992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).