4-[bis(2-cyanoethyl)sulfamoyl]-N-(4,6-dichloro-1,3-benzothiazol-2-yl)benzamide

C20H15Cl2N5O3S2 — CID 4085392

IUPAC4-[bis(2-cyanoethyl)sulfamoyl]-N-(4,6-dichloro-1,3-benzothiazol-2-yl)benzamide
SMILESN#CCCN(CCC#N)S(=O)(=O)c1ccc(C(=O)Nc2nc3c(Cl)cc(Cl)cc3s2)cc1
InChIInChI=1S/C20H15Cl2N5O3S2/c21-14-11-16(22)18-17(12-14)31-20(25-18)26-19(28)13-3-5-15(6-4-13)32(29,30)27(9-1-7-23)10-2-8-24/h3-6,11-12H,1-2,9-10H2,(H,25,26,28)
InChIKeyCQHHHAUAIAWMGR-UHFFFAOYSA-N
MW508.41 g/mol
LogP4.67
Rot. Bonds8

About 4-[bis(2-cyanoethyl)sulfamoyl]-N-(4,6-dichloro-1,3-benzothiazol-2-yl)benzamide

4-[bis(2-cyanoethyl)sulfamoyl]-N-(4,6-dichloro-1,3-benzothiazol-2-yl)benzamide (PubChem CID 4085392) has the molecular formula C20H15Cl2N5O3S2 and a molecular weight of 508.41 g/mol. Its IUPAC name is 4-[bis(2-cyanoethyl)sulfamoyl]-N-(4,6-dichloro-1,3-benzothiazol-2-yl)benzamide.

Molecular Properties

Compound Name4-[bis(2-cyanoethyl)sulfamoyl]-N-(4,6-dichloro-1,3-benzothiazol-2-yl)benzamide
PubChem CID4085392
Molecular FormulaC20H15Cl2N5O3S2
Molecular Weight508.41 g/mol
Exact Mass507.00
IUPAC Name4-[bis(2-cyanoethyl)sulfamoyl]-N-(4,6-dichloro-1,3-benzothiazol-2-yl)benzamide
SMILESN#CCCN(CCC#N)S(=O)(=O)c1ccc(C(=O)Nc2nc3c(Cl)cc(Cl)cc3s2)cc1
InChIInChI=1S/C20H15Cl2N5O3S2/c21-14-11-16(22)18-17(12-14)31-20(25-18)26-19(28)13-3-5-15(6-4-13)32(29,30)27(9-1-7-23)10-2-8-24/h3-6,11-12H,1-2,9-10H2,(H,25,26,28)
InChIKeyCQHHHAUAIAWMGR-UHFFFAOYSA-N
XLogP4.67
TPSA126.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.41
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(4,6-dichloro-1,3-benzothiazol-2-yl)-4-(dimethylsulfamoyl)benzamide
CID 2159265
4-[bis(2-cyanoethyl)sulfamoyl]-N-[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]benzamide
CID 2376987
4-[bis(2-cyanoethyl)sulfamoyl]-N-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)benzamide
CID 4294054
4-[bis(2-cyanoethyl)sulfamoyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 3382564
4-[butyl(ethyl)sulfamoyl]-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)benzamide
CID 4058144
4-[bis(2-methylpropyl)sulfamoyl]-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)benzamide
CID 3567285
4-[bis(2-cyanoethyl)sulfamoyl]-N-(4,5-diphenyl-1,3-thiazol-2-yl)benzamide
CID 5140057
4-[bis(2-cyanoethyl)sulfamoyl]-N-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]benzamide
CID 4078848
N-(6-chloro-1,3-benzothiazol-2-yl)-4-(dipropylsulfamoyl)benzamide
CID 2320699
N-[4-(1,3-benzothiazol-2-yl)-1,3-thiazol-2-yl]-4-[bis(2-cyanoethyl)sulfamoyl]benzamide
CID 5063786
4-[bis(2-cyanoethyl)sulfamoyl]-N-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)benzamide
CID 3589805
4-[bis(2-cyanoethyl)sulfamoyl]-N-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]benzamide
CID 4245516

Frequently Asked Questions

What is the IUPAC name of 4-[bis(2-cyanoethyl)sulfamoyl]-N-(4,6-dichloro-1,3-benzothiazol-2-yl)benzamide?
The IUPAC name of 4-[bis(2-cyanoethyl)sulfamoyl]-N-(4,6-dichloro-1,3-benzothiazol-2-yl)benzamide (CID 4085392) is 4-[bis(2-cyanoethyl)sulfamoyl]-N-(4,6-dichloro-1,3-benzothiazol-2-yl)benzamide.
What is the SMILES notation for 4-[bis(2-cyanoethyl)sulfamoyl]-N-(4,6-dichloro-1,3-benzothiazol-2-yl)benzamide?
The canonical SMILES for 4-[bis(2-cyanoethyl)sulfamoyl]-N-(4,6-dichloro-1,3-benzothiazol-2-yl)benzamide is N#CCCN(CCC#N)S(=O)(=O)c1ccc(C(=O)Nc2nc3c(Cl)cc(Cl)cc3s2)cc1.
What is the InChIKey of 4-[bis(2-cyanoethyl)sulfamoyl]-N-(4,6-dichloro-1,3-benzothiazol-2-yl)benzamide?
The InChIKey is CQHHHAUAIAWMGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15Cl2N5O3S2/c21-14-11-16(22)18-17(12-14)31-20(25-18)26-19(28)13-3-5-15(6-4-13)32(29,30)27(9-1-7-23)10-2-8-24/h3-6,11-12H,1-2,9-10H2,(H,25,26,28).
What are the key properties of 4-[bis(2-cyanoethyl)sulfamoyl]-N-(4,6-dichloro-1,3-benzothiazol-2-yl)benzamide?
4-[bis(2-cyanoethyl)sulfamoyl]-N-(4,6-dichloro-1,3-benzothiazol-2-yl)benzamide has a molecular weight of 508.41 g/mol, XLogP of 4.67, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis(2-cyanoethyl)sulfamoyl]-N-(4,6-dichloro-1,3-benzothiazol-2-yl)benzamide is sourced from PubChem (CID 4085392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).