N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide

C22H25N3O4S2 — CID 22581327

IUPACN-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide
SMILESCc1cc2nc(NC(=O)c3ccc(S(=O)(=O)N4CC(C)OC(C)C4)cc3)sc2cc1C
InChIInChI=1S/C22H25N3O4S2/c1-13-9-19-20(10-14(13)2)30-22(23-19)24-21(26)17-5-7-18(8-6-17)31(27,28)25-11-15(3)29-16(4)12-25/h5-10,15-16H,11-12H2,1-4H3,(H,23,24,26)
InChIKeyHPLPKCMXYMBAJQ-UHFFFAOYSA-N
MW459.59 g/mol
LogP3.96
Rot. Bonds4

About N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide

N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide (PubChem CID 22581327) has the molecular formula C22H25N3O4S2 and a molecular weight of 459.59 g/mol. Its IUPAC name is N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide.

Molecular Properties

Compound NameN-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide
PubChem CID22581327
Molecular FormulaC22H25N3O4S2
Molecular Weight459.59 g/mol
Exact Mass459.13
IUPAC NameN-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide
SMILESCc1cc2nc(NC(=O)c3ccc(S(=O)(=O)N4CC(C)OC(C)C4)cc3)sc2cc1C
InChIInChI=1S/C22H25N3O4S2/c1-13-9-19-20(10-14(13)2)30-22(23-19)24-21(26)17-5-7-18(8-6-17)31(27,28)25-11-15(3)29-16(4)12-25/h5-10,15-16H,11-12H2,1-4H3,(H,23,24,26)
InChIKeyHPLPKCMXYMBAJQ-UHFFFAOYSA-N
XLogP3.96
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.59
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide
CID 27486484
4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide
CID 5062728
4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)benzamide
CID 2308187
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide
CID 41101367
N-(4,5-dichloro-1,3-benzothiazol-2-yl)-4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide
CID 5175673
[4-(5,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-[4-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]methanone
CID 16874763
4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
CID 41072387
4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide
CID 41038037
4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-(1,3,4-thiadiazol-2-yl)benzamide
CID 2088924
4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-(4-ethoxy-1,3-benzothiazol-2-yl)benzamide
CID 2152308
4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)benzamide
CID 27602452
4-[cyclopropyl(methyl)sulfamoyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)benzamide
CID 41364346

Frequently Asked Questions

What is the IUPAC name of N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide?
The IUPAC name of N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide (CID 22581327) is N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide.
What is the SMILES notation for N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide?
The canonical SMILES for N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide is Cc1cc2nc(NC(=O)c3ccc(S(=O)(=O)N4CC(C)OC(C)C4)cc3)sc2cc1C.
What is the InChIKey of N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide?
The InChIKey is HPLPKCMXYMBAJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4S2/c1-13-9-19-20(10-14(13)2)30-22(23-19)24-21(26)17-5-7-18(8-6-17)31(27,28)25-11-15(3)29-16(4)12-25/h5-10,15-16H,11-12H2,1-4H3,(H,23,24,26).
What are the key properties of N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide?
N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide has a molecular weight of 459.59 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide is sourced from PubChem (CID 22581327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).