4-[bis(2-cyanoethyl)sulfamoyl]-N-(4,5-diphenyl-1,3-thiazol-2-yl)benzamide

C28H23N5O3S2 — CID 5140057

IUPAC4-[bis(2-cyanoethyl)sulfamoyl]-N-(4,5-diphenyl-1,3-thiazol-2-yl)benzamide
SMILESN#CCCN(CCC#N)S(=O)(=O)c1ccc(C(=O)Nc2nc(-c3ccccc3)c(-c3ccccc3)s2)cc1
InChIInChI=1S/C28H23N5O3S2/c29-17-7-19-33(20-8-18-30)38(35,36)24-15-13-23(14-16-24)27(34)32-28-31-25(21-9-3-1-4-10-21)26(37-28)22-11-5-2-6-12-22/h1-6,9-16H,7-8,19-20H2,(H,31,32,34)
InChIKeyRCTKFHSGTWXVQF-UHFFFAOYSA-N
MW541.66 g/mol
LogP5.55
Rot. Bonds10

About 4-[bis(2-cyanoethyl)sulfamoyl]-N-(4,5-diphenyl-1,3-thiazol-2-yl)benzamide

4-[bis(2-cyanoethyl)sulfamoyl]-N-(4,5-diphenyl-1,3-thiazol-2-yl)benzamide (PubChem CID 5140057) has the molecular formula C28H23N5O3S2 and a molecular weight of 541.66 g/mol. Its IUPAC name is 4-[bis(2-cyanoethyl)sulfamoyl]-N-(4,5-diphenyl-1,3-thiazol-2-yl)benzamide.

Molecular Properties

Compound Name4-[bis(2-cyanoethyl)sulfamoyl]-N-(4,5-diphenyl-1,3-thiazol-2-yl)benzamide
PubChem CID5140057
Molecular FormulaC28H23N5O3S2
Molecular Weight541.66 g/mol
Exact Mass541.12
IUPAC Name4-[bis(2-cyanoethyl)sulfamoyl]-N-(4,5-diphenyl-1,3-thiazol-2-yl)benzamide
SMILESN#CCCN(CCC#N)S(=O)(=O)c1ccc(C(=O)Nc2nc(-c3ccccc3)c(-c3ccccc3)s2)cc1
InChIInChI=1S/C28H23N5O3S2/c29-17-7-19-33(20-8-18-30)38(35,36)24-15-13-23(14-16-24)27(34)32-28-31-25(21-9-3-1-4-10-21)26(37-28)22-11-5-2-6-12-22/h1-6,9-16H,7-8,19-20H2,(H,31,32,34)
InChIKeyRCTKFHSGTWXVQF-UHFFFAOYSA-N
XLogP5.55
TPSA126.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.66
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[bis(2-cyanoethyl)sulfamoyl]-N-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)benzamide
CID 3589805
N-(4,5-diphenyl-1,3-thiazol-2-yl)-4-phenylbenzamide
CID 4107144
4-(dipropylsulfamoyl)-N-[4-(4-phenylphenyl)-5-propyl-1,3-thiazol-2-yl]benzamide
CID 3346909
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
N-(5-benzoyl-4-phenyl-1,3-thiazol-2-yl)-4-[bis(prop-2-enyl)sulfamoyl]benzamide
CID 4118461
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-[4-(4-fluorophenyl)-5-phenyl-1,3-thiazol-2-yl]-4-phenylbenzamide
CID 126057357
ethyl 2-[[4-[bis(2-methylpropyl)sulfamoyl]benzoyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate
CID 4111374
4-[bis(2-cyanoethyl)sulfamoyl]-N-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]benzamide
CID 4078848
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-(4,5-diphenyl-1,3-thiazol-2-yl)benzamide?
The IUPAC name of 4-[bis(2-cyanoethyl)sulfamoyl]-N-(4,5-diphenyl-1,3-thiazol-2-yl)benzamide (CID 5140057) is 4-[bis(2-cyanoethyl)sulfamoyl]-N-(4,5-diphenyl-1,3-thiazol-2-yl)benzamide.
What is the SMILES notation for 4-[bis(2-cyanoethyl)sulfamoyl]-N-(4,5-diphenyl-1,3-thiazol-2-yl)benzamide?
The canonical SMILES for 4-[bis(2-cyanoethyl)sulfamoyl]-N-(4,5-diphenyl-1,3-thiazol-2-yl)benzamide is N#CCCN(CCC#N)S(=O)(=O)c1ccc(C(=O)Nc2nc(-c3ccccc3)c(-c3ccccc3)s2)cc1.
What is the InChIKey of 4-[bis(2-cyanoethyl)sulfamoyl]-N-(4,5-diphenyl-1,3-thiazol-2-yl)benzamide?
The InChIKey is RCTKFHSGTWXVQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N5O3S2/c29-17-7-19-33(20-8-18-30)38(35,36)24-15-13-23(14-16-24)27(34)32-28-31-25(21-9-3-1-4-10-21)26(37-28)22-11-5-2-6-12-22/h1-6,9-16H,7-8,19-20H2,(H,31,32,34).
What are the key properties of 4-[bis(2-cyanoethyl)sulfamoyl]-N-(4,5-diphenyl-1,3-thiazol-2-yl)benzamide?
4-[bis(2-cyanoethyl)sulfamoyl]-N-(4,5-diphenyl-1,3-thiazol-2-yl)benzamide has a molecular weight of 541.66 g/mol, XLogP of 5.55, 10 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-diphenyl-1,3-thiazol-2-yl)benzamide is sourced from PubChem (CID 5140057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).