3-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(2-methyl-1,3-benzothiazol-6-yl)benzamide

C21H23N3O4S2 — CID 4836050

IUPAC3-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(2-methyl-1,3-benzothiazol-6-yl)benzamide
SMILESCc1nc2ccc(NC(=O)c3cccc(S(=O)(=O)N4CC(C)OC(C)C4)c3)cc2s1
InChIInChI=1S/C21H23N3O4S2/c1-13-11-24(12-14(2)28-13)30(26,27)18-6-4-5-16(9-18)21(25)23-17-7-8-19-20(10-17)29-15(3)22-19/h4-10,13-14H,11-12H2,1-3H3,(H,23,25)
InChIKeyOTLXSFRIGGQCOT-UHFFFAOYSA-N
MW445.57 g/mol
LogP3.65
Rot. Bonds4

About 3-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(2-methyl-1,3-benzothiazol-6-yl)benzamide

3-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(2-methyl-1,3-benzothiazol-6-yl)benzamide (PubChem CID 4836050) has the molecular formula C21H23N3O4S2 and a molecular weight of 445.57 g/mol. Its IUPAC name is 3-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(2-methyl-1,3-benzothiazol-6-yl)benzamide.

Molecular Properties

Compound Name3-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(2-methyl-1,3-benzothiazol-6-yl)benzamide
PubChem CID4836050
Molecular FormulaC21H23N3O4S2
Molecular Weight445.57 g/mol
Exact Mass445.11
IUPAC Name3-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(2-methyl-1,3-benzothiazol-6-yl)benzamide
SMILESCc1nc2ccc(NC(=O)c3cccc(S(=O)(=O)N4CC(C)OC(C)C4)c3)cc2s1
InChIInChI=1S/C21H23N3O4S2/c1-13-11-24(12-14(2)28-13)30(26,27)18-6-4-5-16(9-18)21(25)23-17-7-8-19-20(10-17)29-15(3)22-19/h4-10,13-14H,11-12H2,1-3H3,(H,23,25)
InChIKeyOTLXSFRIGGQCOT-UHFFFAOYSA-N
XLogP3.65
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.57
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(2-methyl-1,3-benzothiazol-6-yl)benzamide?
The IUPAC name of 3-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(2-methyl-1,3-benzothiazol-6-yl)benzamide (CID 4836050) is 3-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(2-methyl-1,3-benzothiazol-6-yl)benzamide.
What is the SMILES notation for 3-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(2-methyl-1,3-benzothiazol-6-yl)benzamide?
The canonical SMILES for 3-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(2-methyl-1,3-benzothiazol-6-yl)benzamide is Cc1nc2ccc(NC(=O)c3cccc(S(=O)(=O)N4CC(C)OC(C)C4)c3)cc2s1.
What is the InChIKey of 3-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(2-methyl-1,3-benzothiazol-6-yl)benzamide?
The InChIKey is OTLXSFRIGGQCOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4S2/c1-13-11-24(12-14(2)28-13)30(26,27)18-6-4-5-16(9-18)21(25)23-17-7-8-19-20(10-17)29-15(3)22-19/h4-10,13-14H,11-12H2,1-3H3,(H,23,25).
What are the key properties of 3-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(2-methyl-1,3-benzothiazol-6-yl)benzamide?
3-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(2-methyl-1,3-benzothiazol-6-yl)benzamide has a molecular weight of 445.57 g/mol, XLogP of 3.65, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(2-methyl-1,3-benzothiazol-6-yl)benzamide is sourced from PubChem (CID 4836050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).