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

C21H19N5O4S2 — CID 3382564

IUPAC4-[bis(2-cyanoethyl)sulfamoyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide
SMILESCOc1cccc2sc(NC(=O)c3ccc(S(=O)(=O)N(CCC#N)CCC#N)cc3)nc12
InChIInChI=1S/C21H19N5O4S2/c1-30-17-5-2-6-18-19(17)24-21(31-18)25-20(27)15-7-9-16(10-8-15)32(28,29)26(13-3-11-22)14-4-12-23/h2,5-10H,3-4,13-14H2,1H3,(H,24,25,27)
InChIKeyKXZYSUDYBILFNG-UHFFFAOYSA-N
MW469.55 g/mol
LogP3.38
Rot. Bonds9

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

4-[bis(2-cyanoethyl)sulfamoyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide (PubChem CID 3382564) has the molecular formula C21H19N5O4S2 and a molecular weight of 469.55 g/mol. Its IUPAC name is 4-[bis(2-cyanoethyl)sulfamoyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide.

Molecular Properties

Compound Name4-[bis(2-cyanoethyl)sulfamoyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide
PubChem CID3382564
Molecular FormulaC21H19N5O4S2
Molecular Weight469.55 g/mol
Exact Mass469.09
IUPAC Name4-[bis(2-cyanoethyl)sulfamoyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide
SMILESCOc1cccc2sc(NC(=O)c3ccc(S(=O)(=O)N(CCC#N)CCC#N)cc3)nc12
InChIInChI=1S/C21H19N5O4S2/c1-30-17-5-2-6-18-19(17)24-21(31-18)25-20(27)15-7-9-16(10-8-15)32(28,29)26(13-3-11-22)14-4-12-23/h2,5-10H,3-4,13-14H2,1H3,(H,24,25,27)
InChIKeyKXZYSUDYBILFNG-UHFFFAOYSA-N
XLogP3.38
TPSA136.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.55
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

4-[bis(2-cyanoethyl)sulfamoyl]-N-[2-(diethylamino)ethyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 43959690
4-[bis(2-cyanoethyl)sulfamoyl]-N-(4,6-dichloro-1,3-benzothiazol-2-yl)benzamide
CID 4085392
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
5-(diethylsulfamoyl)-N-(4-methoxy-1,3-benzothiazol-2-yl)-2-methylbenzamide
CID 46813269
4-[bis(2-methoxyethyl)sulfamoyl]-N-(4,6-dimethoxy-1,3-benzothiazol-2-yl)benzamide
CID 3299690
4-(dipropylsulfamoyl)-N-(4-fluoro-1,3-benzothiazol-2-yl)benzamide
CID 4614245
4-N-(4-methoxy-1,3-benzothiazol-2-yl)benzene-1,4-dicarboxamide
CID 78797293
4-[bis(2-cyanoethyl)sulfamoyl]-N-[4-(2,4-dimethoxyphenyl)-1,3-thiazol-2-yl]benzamide
CID 3574623
4-[bis(2-cyanoethyl)sulfamoyl]-N-(4,5-diphenyl-1,3-thiazol-2-yl)benzamide
CID 5140057
4-(benzenesulfonamido)-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 16803054
4-(dibutylsulfamoyl)-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)benzamide
CID 16938474
4-[bis(prop-2-enyl)sulfamoyl]-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide
CID 4215772

Frequently Asked Questions

What is the IUPAC name of 4-[bis(2-cyanoethyl)sulfamoyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide?
The IUPAC name of 4-[bis(2-cyanoethyl)sulfamoyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide (CID 3382564) is 4-[bis(2-cyanoethyl)sulfamoyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide.
What is the SMILES notation for 4-[bis(2-cyanoethyl)sulfamoyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide?
The canonical SMILES for 4-[bis(2-cyanoethyl)sulfamoyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide is COc1cccc2sc(NC(=O)c3ccc(S(=O)(=O)N(CCC#N)CCC#N)cc3)nc12.
What is the InChIKey of 4-[bis(2-cyanoethyl)sulfamoyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide?
The InChIKey is KXZYSUDYBILFNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O4S2/c1-30-17-5-2-6-18-19(17)24-21(31-18)25-20(27)15-7-9-16(10-8-15)32(28,29)26(13-3-11-22)14-4-12-23/h2,5-10H,3-4,13-14H2,1H3,(H,24,25,27).
What are the key properties of 4-[bis(2-cyanoethyl)sulfamoyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide?
4-[bis(2-cyanoethyl)sulfamoyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide has a molecular weight of 469.55 g/mol, XLogP of 3.38, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis(2-cyanoethyl)sulfamoyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide is sourced from PubChem (CID 3382564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).