3-[(5-chloro-2-methoxyphenyl)sulfamoyl]-N-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]benzamide

C21H20ClN5O4S — CID 55530644

IUPAC3-[(5-chloro-2-methoxyphenyl)sulfamoyl]-N-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]benzamide
SMILESCOc1ccc(Cl)cc1NS(=O)(=O)c1cccc(C(=O)Nc2cc(C)nn2CCC#N)c1
InChIInChI=1S/C21H20ClN5O4S/c1-14-11-20(27(25-14)10-4-9-23)24-21(28)15-5-3-6-17(12-15)32(29,30)26-18-13-16(22)7-8-19(18)31-2/h3,5-8,11-13,26H,4,10H2,1-2H3,(H,24,28)
InChIKeyMRKVICMPSIOYOL-UHFFFAOYSA-N
MW473.94 g/mol
LogP3.82
Rot. Bonds8

About 3-[(5-chloro-2-methoxyphenyl)sulfamoyl]-N-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]benzamide

3-[(5-chloro-2-methoxyphenyl)sulfamoyl]-N-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]benzamide (PubChem CID 55530644) has the molecular formula C21H20ClN5O4S and a molecular weight of 473.94 g/mol. Its IUPAC name is 3-[(5-chloro-2-methoxyphenyl)sulfamoyl]-N-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]benzamide.

Molecular Properties

Compound Name3-[(5-chloro-2-methoxyphenyl)sulfamoyl]-N-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]benzamide
PubChem CID55530644
Molecular FormulaC21H20ClN5O4S
Molecular Weight473.94 g/mol
Exact Mass473.09
IUPAC Name3-[(5-chloro-2-methoxyphenyl)sulfamoyl]-N-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]benzamide
SMILESCOc1ccc(Cl)cc1NS(=O)(=O)c1cccc(C(=O)Nc2cc(C)nn2CCC#N)c1
InChIInChI=1S/C21H20ClN5O4S/c1-14-11-20(27(25-14)10-4-9-23)24-21(28)15-5-3-6-17(12-15)32(29,30)26-18-13-16(22)7-8-19(18)31-2/h3,5-8,11-13,26H,4,10H2,1-2H3,(H,24,28)
InChIKeyMRKVICMPSIOYOL-UHFFFAOYSA-N
XLogP3.82
TPSA126.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.94
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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3-[(5-chloro-2-methoxyphenyl)sulfamoyl]-N-[(3-methylthiophen-2-yl)methyl]benzamide
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Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloro-2-methoxyphenyl)sulfamoyl]-N-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]benzamide?
The IUPAC name of 3-[(5-chloro-2-methoxyphenyl)sulfamoyl]-N-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]benzamide (CID 55530644) is 3-[(5-chloro-2-methoxyphenyl)sulfamoyl]-N-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]benzamide.
What is the SMILES notation for 3-[(5-chloro-2-methoxyphenyl)sulfamoyl]-N-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]benzamide?
The canonical SMILES for 3-[(5-chloro-2-methoxyphenyl)sulfamoyl]-N-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]benzamide is COc1ccc(Cl)cc1NS(=O)(=O)c1cccc(C(=O)Nc2cc(C)nn2CCC#N)c1.
What is the InChIKey of 3-[(5-chloro-2-methoxyphenyl)sulfamoyl]-N-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]benzamide?
The InChIKey is MRKVICMPSIOYOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN5O4S/c1-14-11-20(27(25-14)10-4-9-23)24-21(28)15-5-3-6-17(12-15)32(29,30)26-18-13-16(22)7-8-19(18)31-2/h3,5-8,11-13,26H,4,10H2,1-2H3,(H,24,28).
What are the key properties of 3-[(5-chloro-2-methoxyphenyl)sulfamoyl]-N-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]benzamide?
3-[(5-chloro-2-methoxyphenyl)sulfamoyl]-N-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]benzamide has a molecular weight of 473.94 g/mol, XLogP of 3.82, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chloro-2-methoxyphenyl)sulfamoyl]-N-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]benzamide is sourced from PubChem (CID 55530644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).