N-(6-chloro-1,3-benzothiazol-2-yl)-3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanamide

C21H22ClN5O3S2 — CID 26901277

IUPACN-(6-chloro-1,3-benzothiazol-2-yl)-3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanamide
SMILESCCn1c(CCC(=O)Nc2nc3ccc(Cl)cc3s2)nc2cc(S(=O)(=O)N(C)C)ccc21
InChIInChI=1S/C21H22ClN5O3S2/c1-4-27-17-8-6-14(32(29,30)26(2)3)12-16(17)23-19(27)9-10-20(28)25-21-24-15-7-5-13(22)11-18(15)31-21/h5-8,11-12H,4,9-10H2,1-3H3,(H,24,25,28)
InChIKeyKHVGKMRYODECED-UHFFFAOYSA-N
MW492.03 g/mol
LogP4.14
Rot. Bonds7

About N-(6-chloro-1,3-benzothiazol-2-yl)-3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanamide

N-(6-chloro-1,3-benzothiazol-2-yl)-3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanamide (PubChem CID 26901277) has the molecular formula C21H22ClN5O3S2 and a molecular weight of 492.03 g/mol. Its IUPAC name is N-(6-chloro-1,3-benzothiazol-2-yl)-3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanamide.

Molecular Properties

Compound NameN-(6-chloro-1,3-benzothiazol-2-yl)-3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanamide
PubChem CID26901277
Molecular FormulaC21H22ClN5O3S2
Molecular Weight492.03 g/mol
Exact Mass491.09
IUPAC NameN-(6-chloro-1,3-benzothiazol-2-yl)-3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanamide
SMILESCCn1c(CCC(=O)Nc2nc3ccc(Cl)cc3s2)nc2cc(S(=O)(=O)N(C)C)ccc21
InChIInChI=1S/C21H22ClN5O3S2/c1-4-27-17-8-6-14(32(29,30)26(2)3)12-16(17)23-19(27)9-10-20(28)25-21-24-15-7-5-13(22)11-18(15)31-21/h5-8,11-12H,4,9-10H2,1-3H3,(H,24,25,28)
InChIKeyKHVGKMRYODECED-UHFFFAOYSA-N
XLogP4.14
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.03
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]-N-(5-methyl-1,3-thiazol-2-yl)propanamide
CID 26197597
3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]-N-methylpropanamide
CID 51156099
3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]-N-propylpropanamide
CID 24654503
N-[2-(4-chlorophenyl)sulfanylethyl]-3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanamide
CID 27883780
(4-chlorophenyl) 3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanoate
CID 26096915
N-(4-chloro-2-methoxy-5-methylphenyl)-3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanamide
CID 30250105
3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]-N,N-dimethylpropanamide
CID 46652516
N-(2-acetylphenyl)-3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanamide
CID 30250318
N-benzhydryl-3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanamide
CID 4876131
(2R)-2-[3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanoylamino]propanoic acid
CID 119243818
N-[6-(dimethylsulfamoyl)-1,3-benzothiazol-2-yl]propanamide
CID 41232987
3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]-N-(3-nitrophenyl)propanamide
CID 24638603

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-1,3-benzothiazol-2-yl)-3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanamide?
The IUPAC name of N-(6-chloro-1,3-benzothiazol-2-yl)-3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanamide (CID 26901277) is N-(6-chloro-1,3-benzothiazol-2-yl)-3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanamide.
What is the SMILES notation for N-(6-chloro-1,3-benzothiazol-2-yl)-3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanamide?
The canonical SMILES for N-(6-chloro-1,3-benzothiazol-2-yl)-3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanamide is CCn1c(CCC(=O)Nc2nc3ccc(Cl)cc3s2)nc2cc(S(=O)(=O)N(C)C)ccc21.
What is the InChIKey of N-(6-chloro-1,3-benzothiazol-2-yl)-3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanamide?
The InChIKey is KHVGKMRYODECED-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN5O3S2/c1-4-27-17-8-6-14(32(29,30)26(2)3)12-16(17)23-19(27)9-10-20(28)25-21-24-15-7-5-13(22)11-18(15)31-21/h5-8,11-12H,4,9-10H2,1-3H3,(H,24,25,28).
What are the key properties of N-(6-chloro-1,3-benzothiazol-2-yl)-3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanamide?
N-(6-chloro-1,3-benzothiazol-2-yl)-3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanamide has a molecular weight of 492.03 g/mol, XLogP of 4.14, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-1,3-benzothiazol-2-yl)-3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanamide is sourced from PubChem (CID 26901277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).