4-[bis(2-cyanoethyl)sulfamoyl]-N-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)benzamide

C24H21N5O3S2 — CID 3589805

IUPAC4-[bis(2-cyanoethyl)sulfamoyl]-N-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)benzamide
SMILESN#CCCN(CCC#N)S(=O)(=O)c1ccc(C(=O)Nc2nc3c(s2)CCc2ccccc2-3)cc1
InChIInChI=1S/C24H21N5O3S2/c25-13-3-15-29(16-4-14-26)34(31,32)19-10-7-18(8-11-19)23(30)28-24-27-22-20-6-2-1-5-17(20)9-12-21(22)33-24/h1-2,5-8,10-11H,3-4,9,12,15-16H2,(H,27,28,30)
InChIKeyXASBKHJWNMCOSY-UHFFFAOYSA-N
MW491.60 g/mol
LogP3.98
Rot. Bonds8

About 4-[bis(2-cyanoethyl)sulfamoyl]-N-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)benzamide

4-[bis(2-cyanoethyl)sulfamoyl]-N-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)benzamide (PubChem CID 3589805) has the molecular formula C24H21N5O3S2 and a molecular weight of 491.60 g/mol. Its IUPAC name is 4-[bis(2-cyanoethyl)sulfamoyl]-N-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)benzamide.

Molecular Properties

Compound Name4-[bis(2-cyanoethyl)sulfamoyl]-N-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)benzamide
PubChem CID3589805
Molecular FormulaC24H21N5O3S2
Molecular Weight491.60 g/mol
Exact Mass491.11
IUPAC Name4-[bis(2-cyanoethyl)sulfamoyl]-N-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)benzamide
SMILESN#CCCN(CCC#N)S(=O)(=O)c1ccc(C(=O)Nc2nc3c(s2)CCc2ccccc2-3)cc1
InChIInChI=1S/C24H21N5O3S2/c25-13-3-15-29(16-4-14-26)34(31,32)19-10-7-18(8-11-19)23(30)28-24-27-22-20-6-2-1-5-17(20)9-12-21(22)33-24/h1-2,5-8,10-11H,3-4,9,12,15-16H2,(H,27,28,30)
InChIKeyXASBKHJWNMCOSY-UHFFFAOYSA-N
XLogP3.98
TPSA126.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.60
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[bis(2-cyanoethyl)sulfamoyl]-N-(4,5-diphenyl-1,3-thiazol-2-yl)benzamide
CID 5140057
4-[benzyl(propan-2-yl)sulfamoyl]-N-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)benzamide
CID 16833532
4-[cyclopentyl(methyl)sulfamoyl]-N-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)benzamide
CID 16831192
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
N-(4H-indeno[1,2-d][1,3]thiazol-2-yl)-4-[methyl(propan-2-yl)sulfamoyl]benzamide
CID 44993134
N-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-4-ethylsulfanylbenzamide
CID 8670021
4-[bis(2-cyanoethyl)sulfamoyl]-N-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]benzamide
CID 4245516
5-(diethylsulfamoyl)-N-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-2-pyrrolidin-1-ylbenzamide
CID 2463925
4-(diethylsulfamoyl)-N-(4H-thiochromeno[4,3-d][1,3]thiazol-2-yl)benzamide
CID 4294898
4-[bis(2-cyanoethyl)sulfamoyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 3382564
4-[bis(2-cyanoethyl)sulfamoyl]-N-(4,6-dichloro-1,3-benzothiazol-2-yl)benzamide
CID 4085392
N-[4-(1,3-benzothiazol-2-yl)-1,3-thiazol-2-yl]-4-[bis(2-cyanoethyl)sulfamoyl]benzamide
CID 5063786

Frequently Asked Questions

What is the IUPAC name of 4-[bis(2-cyanoethyl)sulfamoyl]-N-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)benzamide?
The IUPAC name of 4-[bis(2-cyanoethyl)sulfamoyl]-N-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)benzamide (CID 3589805) is 4-[bis(2-cyanoethyl)sulfamoyl]-N-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)benzamide.
What is the SMILES notation for 4-[bis(2-cyanoethyl)sulfamoyl]-N-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)benzamide?
The canonical SMILES for 4-[bis(2-cyanoethyl)sulfamoyl]-N-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)benzamide is N#CCCN(CCC#N)S(=O)(=O)c1ccc(C(=O)Nc2nc3c(s2)CCc2ccccc2-3)cc1.
What is the InChIKey of 4-[bis(2-cyanoethyl)sulfamoyl]-N-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)benzamide?
The InChIKey is XASBKHJWNMCOSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5O3S2/c25-13-3-15-29(16-4-14-26)34(31,32)19-10-7-18(8-11-19)23(30)28-24-27-22-20-6-2-1-5-17(20)9-12-21(22)33-24/h1-2,5-8,10-11H,3-4,9,12,15-16H2,(H,27,28,30).
What are the key properties of 4-[bis(2-cyanoethyl)sulfamoyl]-N-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)benzamide?
4-[bis(2-cyanoethyl)sulfamoyl]-N-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)benzamide has a molecular weight of 491.60 g/mol, XLogP of 3.98, 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-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)benzamide is sourced from PubChem (CID 3589805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).