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

C26H21N5O3S2 — CID 4294054

IUPAC4-[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
SMILESN#CCCN(CCC#N)S(=O)(=O)c1ccc(C(=O)Nc2nc3c(cc4c5c(cccc53)CC4)s2)cc1
InChIInChI=1S/C26H21N5O3S2/c27-12-2-14-31(15-3-13-28)36(33,34)20-10-8-18(9-11-20)25(32)30-26-29-24-21-5-1-4-17-6-7-19(23(17)21)16-22(24)35-26/h1,4-5,8-11,16H,2-3,6-7,14-15H2,(H,29,30,32)
InChIKeyDBRDLHVIKFRBJZ-UHFFFAOYSA-N
MW515.62 g/mol
LogP4.62
Rot. Bonds8

About 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

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 (PubChem CID 4294054) has the molecular formula C26H21N5O3S2 and a molecular weight of 515.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID4294054
Molecular FormulaC26H21N5O3S2
Molecular Weight515.62 g/mol
Exact Mass515.11
IUPAC Name4-[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
SMILESN#CCCN(CCC#N)S(=O)(=O)c1ccc(C(=O)Nc2nc3c(cc4c5c(cccc53)CC4)s2)cc1
InChIInChI=1S/C26H21N5O3S2/c27-12-2-14-31(15-3-13-28)36(33,34)20-10-8-18(9-11-20)25(32)30-26-29-24-21-5-1-4-17-6-7-19(23(17)21)16-22(24)35-26/h1,4-5,8-11,16H,2-3,6-7,14-15H2,(H,29,30,32)
InChIKeyDBRDLHVIKFRBJZ-UHFFFAOYSA-N
XLogP4.62
TPSA126.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.62
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

4-[bis(2-cyanoethyl)sulfamoyl]-N-(4,6-dichloro-1,3-benzothiazol-2-yl)benzamide
CID 4085392
4-[bis(2-cyanoethyl)sulfamoyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 3382564
4-[bis(2-cyanoethyl)sulfamoyl]-N-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)benzamide
CID 3589805
4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-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 27602410
3,5-dimethoxy-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 4098299
4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-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 4524435
4-[bis(2-cyanoethyl)sulfamoyl]-N-(4,5-diphenyl-1,3-thiazol-2-yl)benzamide
CID 5140057
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)furan-2-carboxamide
CID 3641742
2-(benzenesulfonamido)-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 121040698
4-[bis(2-cyanoethyl)sulfamoyl]-N-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]benzamide
CID 4245516
N-[4-(1,3-benzothiazol-2-yl)-1,3-thiazol-2-yl]-4-[bis(2-cyanoethyl)sulfamoyl]benzamide
CID 5063786
4-(4-chlorophenyl)sulfonyl-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)butanamide
CID 41319585

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is N#CCCN(CCC#N)S(=O)(=O)c1ccc(C(=O)Nc2nc3c(cc4c5c(cccc53)CC4)s2)cc1.
What is the InChIKey of 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?
The InChIKey is DBRDLHVIKFRBJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N5O3S2/c27-12-2-14-31(15-3-13-28)36(33,34)20-10-8-18(9-11-20)25(32)30-26-29-24-21-5-1-4-17-6-7-19(23(17)21)16-22(24)35-26/h1,4-5,8-11,16H,2-3,6-7,14-15H2,(H,29,30,32).
What are the key properties of 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?
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 has a molecular weight of 515.62 g/mol, XLogP of 4.62, 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-(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 is sourced from PubChem (CID 4294054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).