N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide

C22H25N3O4S2 — CID 41101367

IUPACN-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide
SMILESCc1cc(C)c2nc(NC(=O)c3ccc(S(=O)(=O)N4C[C@H](C)O[C@@H](C)C4)cc3)sc2c1
InChIInChI=1S/C22H25N3O4S2/c1-13-9-14(2)20-19(10-13)30-22(23-20)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)/t15-,16-/m0/s1
InChIKeyMVQOAMYUQZABRM-HOTGVXAUSA-N
MW459.59 g/mol
LogP3.96
Rot. Bonds4

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

N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide (PubChem CID 41101367) has the molecular formula C22H25N3O4S2 and a molecular weight of 459.59 g/mol. Its IUPAC name is N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide.

Molecular Properties

Compound NameN-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide
PubChem CID41101367
Molecular FormulaC22H25N3O4S2
Molecular Weight459.59 g/mol
Exact Mass459.13
IUPAC NameN-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide
SMILESCc1cc(C)c2nc(NC(=O)c3ccc(S(=O)(=O)N4C[C@H](C)O[C@@H](C)C4)cc3)sc2c1
InChIInChI=1S/C22H25N3O4S2/c1-13-9-14(2)20-19(10-13)30-22(23-20)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)/t15-,16-/m0/s1
InChIKeyMVQOAMYUQZABRM-HOTGVXAUSA-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

Analyze N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide with MolForge

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Related Compounds

N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide
CID 2093055
N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide
CID 22581327
N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide
CID 27486484
N-(4,5-dichloro-1,3-benzothiazol-2-yl)-4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide
CID 5175673
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
4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-(4-ethoxy-1,3-benzothiazol-2-yl)benzamide
CID 2152308
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-ethylsulfonylbenzamide
CID 7579392
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-(dimethylsulfamoyl)benzamide
CID 1355448
N'-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzohydrazide
CID 41043752
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-morpholin-4-ylsulfonylbenzamide
CID 5003139
4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
CID 41072387

Frequently Asked Questions

What is the IUPAC name of N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide?
The IUPAC name of N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide (CID 41101367) is N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide.
What is the SMILES notation for N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide?
The canonical SMILES for N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide is Cc1cc(C)c2nc(NC(=O)c3ccc(S(=O)(=O)N4C[C@H](C)O[C@@H](C)C4)cc3)sc2c1.
What is the InChIKey of N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide?
The InChIKey is MVQOAMYUQZABRM-HOTGVXAUSA-N. The full InChI is InChI=1S/C22H25N3O4S2/c1-13-9-14(2)20-19(10-13)30-22(23-20)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)/t15-,16-/m0/s1.
What are the key properties of N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide?
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[(2S,6S)-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-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide is sourced from PubChem (CID 41101367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).