4-methyl-N-(2-methyl-1,3-benzothiazol-6-yl)-3-morpholin-4-ylsulfonylbenzamide

C20H21N3O4S2 — CID 4853062

IUPAC4-methyl-N-(2-methyl-1,3-benzothiazol-6-yl)-3-morpholin-4-ylsulfonylbenzamide
SMILESCc1nc2ccc(NC(=O)c3ccc(C)c(S(=O)(=O)N4CCOCC4)c3)cc2s1
InChIInChI=1S/C20H21N3O4S2/c1-13-3-4-15(11-19(13)29(25,26)23-7-9-27-10-8-23)20(24)22-16-5-6-17-18(12-16)28-14(2)21-17/h3-6,11-12H,7-10H2,1-2H3,(H,22,24)
InChIKeyYYZAPQNXFSJJPB-UHFFFAOYSA-N
MW431.54 g/mol
LogP3.19
Rot. Bonds4

About 4-methyl-N-(2-methyl-1,3-benzothiazol-6-yl)-3-morpholin-4-ylsulfonylbenzamide

4-methyl-N-(2-methyl-1,3-benzothiazol-6-yl)-3-morpholin-4-ylsulfonylbenzamide (PubChem CID 4853062) has the molecular formula C20H21N3O4S2 and a molecular weight of 431.54 g/mol. Its IUPAC name is 4-methyl-N-(2-methyl-1,3-benzothiazol-6-yl)-3-morpholin-4-ylsulfonylbenzamide.

Molecular Properties

Compound Name4-methyl-N-(2-methyl-1,3-benzothiazol-6-yl)-3-morpholin-4-ylsulfonylbenzamide
PubChem CID4853062
Molecular FormulaC20H21N3O4S2
Molecular Weight431.54 g/mol
Exact Mass431.10
IUPAC Name4-methyl-N-(2-methyl-1,3-benzothiazol-6-yl)-3-morpholin-4-ylsulfonylbenzamide
SMILESCc1nc2ccc(NC(=O)c3ccc(C)c(S(=O)(=O)N4CCOCC4)c3)cc2s1
InChIInChI=1S/C20H21N3O4S2/c1-13-3-4-15(11-19(13)29(25,26)23-7-9-27-10-8-23)20(24)22-16-5-6-17-18(12-16)28-14(2)21-17/h3-6,11-12H,7-10H2,1-2H3,(H,22,24)
InChIKeyYYZAPQNXFSJJPB-UHFFFAOYSA-N
XLogP3.19
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-(2-methyl-1,3-benzothiazol-6-yl)-3-morpholin-4-ylsulfonylbenzamide?
The IUPAC name of 4-methyl-N-(2-methyl-1,3-benzothiazol-6-yl)-3-morpholin-4-ylsulfonylbenzamide (CID 4853062) is 4-methyl-N-(2-methyl-1,3-benzothiazol-6-yl)-3-morpholin-4-ylsulfonylbenzamide.
What is the SMILES notation for 4-methyl-N-(2-methyl-1,3-benzothiazol-6-yl)-3-morpholin-4-ylsulfonylbenzamide?
The canonical SMILES for 4-methyl-N-(2-methyl-1,3-benzothiazol-6-yl)-3-morpholin-4-ylsulfonylbenzamide is Cc1nc2ccc(NC(=O)c3ccc(C)c(S(=O)(=O)N4CCOCC4)c3)cc2s1.
What is the InChIKey of 4-methyl-N-(2-methyl-1,3-benzothiazol-6-yl)-3-morpholin-4-ylsulfonylbenzamide?
The InChIKey is YYZAPQNXFSJJPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4S2/c1-13-3-4-15(11-19(13)29(25,26)23-7-9-27-10-8-23)20(24)22-16-5-6-17-18(12-16)28-14(2)21-17/h3-6,11-12H,7-10H2,1-2H3,(H,22,24).
What are the key properties of 4-methyl-N-(2-methyl-1,3-benzothiazol-6-yl)-3-morpholin-4-ylsulfonylbenzamide?
4-methyl-N-(2-methyl-1,3-benzothiazol-6-yl)-3-morpholin-4-ylsulfonylbenzamide has a molecular weight of 431.54 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-(2-methyl-1,3-benzothiazol-6-yl)-3-morpholin-4-ylsulfonylbenzamide is sourced from PubChem (CID 4853062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).