N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-ethyl-3-morpholin-4-ylsulfonylbenzamide

C22H25N3O4S2 — CID 43059698

IUPACN-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-ethyl-3-morpholin-4-ylsulfonylbenzamide
SMILESCCc1ccc(C(=O)Nc2nc3c(C)ccc(C)c3s2)cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C22H25N3O4S2/c1-4-16-7-8-17(13-18(16)31(27,28)25-9-11-29-12-10-25)21(26)24-22-23-19-14(2)5-6-15(3)20(19)30-22/h5-8,13H,4,9-12H2,1-3H3,(H,23,24,26)
InChIKeyJSAIJYOYWHMFAU-UHFFFAOYSA-N
MW459.59 g/mol
LogP3.75
Rot. Bonds5

About N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-ethyl-3-morpholin-4-ylsulfonylbenzamide

N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-ethyl-3-morpholin-4-ylsulfonylbenzamide (PubChem CID 43059698) has the molecular formula C22H25N3O4S2 and a molecular weight of 459.59 g/mol. Its IUPAC name is N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-ethyl-3-morpholin-4-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-ethyl-3-morpholin-4-ylsulfonylbenzamide
PubChem CID43059698
Molecular FormulaC22H25N3O4S2
Molecular Weight459.59 g/mol
Exact Mass459.13
IUPAC NameN-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-ethyl-3-morpholin-4-ylsulfonylbenzamide
SMILESCCc1ccc(C(=O)Nc2nc3c(C)ccc(C)c3s2)cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C22H25N3O4S2/c1-4-16-7-8-17(13-18(16)31(27,28)25-9-11-29-12-10-25)21(26)24-22-23-19-14(2)5-6-15(3)20(19)30-22/h5-8,13H,4,9-12H2,1-3H3,(H,23,24,26)
InChIKeyJSAIJYOYWHMFAU-UHFFFAOYSA-N
XLogP3.75
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.59
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-ethyl-N-(6-methyl-2-pyridinyl)-3-morpholin-4-ylsulfonylbenzamide
CID 46581324
N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-4-ethyl-3-morpholin-4-ylsulfonylbenzamide
CID 30838242
4-ethyl-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-morpholin-4-ylsulfonylbenzamide
CID 30838011
4-ethyl-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-morpholin-4-ylsulfonylbenzamide
CID 30838001
N-(5-butyl-1,3,4-thiadiazol-2-yl)-4-ethyl-3-morpholin-4-ylsulfonylbenzamide
CID 46581642
N-(5-chloro-2-methylphenyl)-4-ethyl-3-morpholin-4-ylsulfonylbenzamide
CID 46581514
4-ethyl-N-[4-methyl-3-(methylsulfamoyl)phenyl]-3-morpholin-4-ylsulfonylbenzamide
CID 43058965
4-bromo-N-(4,5-dimethyl-1,3-thiazol-2-yl)-3-morpholin-4-ylsulfonylbenzamide
CID 16549315
N-(2-amino-2-methylpropyl)-4-ethyl-3-morpholin-4-ylsulfonylbenzamide
CID 119626593
N-(2-chloro-4-methylphenyl)-4-ethyl-3-morpholin-4-ylsulfonylbenzamide
CID 46584228
methyl 4-[(4-ethyl-3-morpholin-4-ylsulfonylbenzoyl)amino]benzoate
CID 30839746
N-butan-2-yl-4-ethyl-3-morpholin-4-ylsulfonylbenzamide
CID 46584081

Frequently Asked Questions

What is the IUPAC name of N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-ethyl-3-morpholin-4-ylsulfonylbenzamide?
The IUPAC name of N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-ethyl-3-morpholin-4-ylsulfonylbenzamide (CID 43059698) is N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-ethyl-3-morpholin-4-ylsulfonylbenzamide.
What is the SMILES notation for N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-ethyl-3-morpholin-4-ylsulfonylbenzamide?
The canonical SMILES for N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-ethyl-3-morpholin-4-ylsulfonylbenzamide is CCc1ccc(C(=O)Nc2nc3c(C)ccc(C)c3s2)cc1S(=O)(=O)N1CCOCC1.
What is the InChIKey of N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-ethyl-3-morpholin-4-ylsulfonylbenzamide?
The InChIKey is JSAIJYOYWHMFAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4S2/c1-4-16-7-8-17(13-18(16)31(27,28)25-9-11-29-12-10-25)21(26)24-22-23-19-14(2)5-6-15(3)20(19)30-22/h5-8,13H,4,9-12H2,1-3H3,(H,23,24,26).
What are the key properties of N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-ethyl-3-morpholin-4-ylsulfonylbenzamide?
N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-ethyl-3-morpholin-4-ylsulfonylbenzamide has a molecular weight of 459.59 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-ethyl-3-morpholin-4-ylsulfonylbenzamide is sourced from PubChem (CID 43059698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).