2-chloro-N,N-bis(2-cyanoethyl)-5-[(4-ethoxyphenyl)sulfamoyl]benzamide

C21H21ClN4O4S — CID 55370337

IUPAC2-chloro-N,N-bis(2-cyanoethyl)-5-[(4-ethoxyphenyl)sulfamoyl]benzamide
SMILESCCOc1ccc(NS(=O)(=O)c2ccc(Cl)c(C(=O)N(CCC#N)CCC#N)c2)cc1
InChIInChI=1S/C21H21ClN4O4S/c1-2-30-17-7-5-16(6-8-17)25-31(28,29)18-9-10-20(22)19(15-18)21(27)26(13-3-11-23)14-4-12-24/h5-10,15,25H,2-4,13-14H2,1H3
InChIKeyNAZBYDBUUVYSRV-UHFFFAOYSA-N
MW460.94 g/mol
LogP3.81
Rot. Bonds10

About 2-chloro-N,N-bis(2-cyanoethyl)-5-[(4-ethoxyphenyl)sulfamoyl]benzamide

2-chloro-N,N-bis(2-cyanoethyl)-5-[(4-ethoxyphenyl)sulfamoyl]benzamide (PubChem CID 55370337) has the molecular formula C21H21ClN4O4S and a molecular weight of 460.94 g/mol. Its IUPAC name is 2-chloro-N,N-bis(2-cyanoethyl)-5-[(4-ethoxyphenyl)sulfamoyl]benzamide.

Molecular Properties

Compound Name2-chloro-N,N-bis(2-cyanoethyl)-5-[(4-ethoxyphenyl)sulfamoyl]benzamide
PubChem CID55370337
Molecular FormulaC21H21ClN4O4S
Molecular Weight460.94 g/mol
Exact Mass460.10
IUPAC Name2-chloro-N,N-bis(2-cyanoethyl)-5-[(4-ethoxyphenyl)sulfamoyl]benzamide
SMILESCCOc1ccc(NS(=O)(=O)c2ccc(Cl)c(C(=O)N(CCC#N)CCC#N)c2)cc1
InChIInChI=1S/C21H21ClN4O4S/c1-2-30-17-7-5-16(6-8-17)25-31(28,29)18-9-10-20(22)19(15-18)21(27)26(13-3-11-23)14-4-12-24/h5-10,15,25H,2-4,13-14H2,1H3
InChIKeyNAZBYDBUUVYSRV-UHFFFAOYSA-N
XLogP3.81
TPSA123.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.94
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-cyanoethyl)-4-[(4-ethoxyphenyl)sulfonylamino]-N-(4-fluorophenyl)benzamide
CID 2344487
2-chloro-5-[(4-ethoxyphenyl)sulfamoyl]-N-[(4-nitrophenyl)methyl]benzamide
CID 55946422
5-[(4-ethoxyphenyl)sulfamoyl]-N,2-dimethyl-N-propylbenzamide
CID 86866408
2-chloro-5-[(4-ethoxyphenyl)sulfonylamino]benzamide
CID 35546601
2-chloro-N-[(5-chlorothiophen-2-yl)methyl]-5-[(4-ethoxyphenyl)sulfamoyl]benzamide
CID 32833050
N-[3-(butan-2-ylamino)-3-oxopropyl]-2-chloro-5-[(4-ethoxyphenyl)sulfamoyl]benzamide
CID 55947275
N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-5-(ethylsulfamoyl)-2-methylbenzamide
CID 56534399
3-chloro-N-(4-ethoxyphenyl)-4-fluorobenzenesulfonamide
CID 889995
4-chloro-3-(2,6-dimethylmorpholine-4-carbonyl)-N-(4-ethoxyphenyl)benzenesulfonamide
CID 43005311
2-chloro-N-[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]-5-nitrobenzamide
CID 17147139
N-(4-ethoxyphenyl)-4-methyl-3-(pyrrolidine-1-carbonyl)benzenesulfonamide
CID 27670419
N-(4-ethoxyphenyl)-5-[(4-fluorophenyl)sulfamoyl]-2-methylbenzamide
CID 26561579

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N,N-bis(2-cyanoethyl)-5-[(4-ethoxyphenyl)sulfamoyl]benzamide?
The IUPAC name of 2-chloro-N,N-bis(2-cyanoethyl)-5-[(4-ethoxyphenyl)sulfamoyl]benzamide (CID 55370337) is 2-chloro-N,N-bis(2-cyanoethyl)-5-[(4-ethoxyphenyl)sulfamoyl]benzamide.
What is the SMILES notation for 2-chloro-N,N-bis(2-cyanoethyl)-5-[(4-ethoxyphenyl)sulfamoyl]benzamide?
The canonical SMILES for 2-chloro-N,N-bis(2-cyanoethyl)-5-[(4-ethoxyphenyl)sulfamoyl]benzamide is CCOc1ccc(NS(=O)(=O)c2ccc(Cl)c(C(=O)N(CCC#N)CCC#N)c2)cc1.
What is the InChIKey of 2-chloro-N,N-bis(2-cyanoethyl)-5-[(4-ethoxyphenyl)sulfamoyl]benzamide?
The InChIKey is NAZBYDBUUVYSRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O4S/c1-2-30-17-7-5-16(6-8-17)25-31(28,29)18-9-10-20(22)19(15-18)21(27)26(13-3-11-23)14-4-12-24/h5-10,15,25H,2-4,13-14H2,1H3.
What are the key properties of 2-chloro-N,N-bis(2-cyanoethyl)-5-[(4-ethoxyphenyl)sulfamoyl]benzamide?
2-chloro-N,N-bis(2-cyanoethyl)-5-[(4-ethoxyphenyl)sulfamoyl]benzamide has a molecular weight of 460.94 g/mol, XLogP of 3.81, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N,N-bis(2-cyanoethyl)-5-[(4-ethoxyphenyl)sulfamoyl]benzamide is sourced from PubChem (CID 55370337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).