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

C20H21N3O4S2 — CID 2382444

IUPACN-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-morpholin-4-ylsulfonylbenzamide
SMILESCc1cc(C)c2nc(NC(=O)c3cccc(S(=O)(=O)N4CCOCC4)c3)sc2c1
InChIInChI=1S/C20H21N3O4S2/c1-13-10-14(2)18-17(11-13)28-20(21-18)22-19(24)15-4-3-5-16(12-15)29(25,26)23-6-8-27-9-7-23/h3-5,10-12H,6-9H2,1-2H3,(H,21,22,24)
InChIKeyIWVBIWPFLFEBTR-UHFFFAOYSA-N
MW431.54 g/mol
LogP3.19
Rot. Bonds4

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

N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-morpholin-4-ylsulfonylbenzamide (PubChem CID 2382444) has the molecular formula C20H21N3O4S2 and a molecular weight of 431.54 g/mol. Its IUPAC name is N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-morpholin-4-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-morpholin-4-ylsulfonylbenzamide
PubChem CID2382444
Molecular FormulaC20H21N3O4S2
Molecular Weight431.54 g/mol
Exact Mass431.10
IUPAC NameN-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-morpholin-4-ylsulfonylbenzamide
SMILESCc1cc(C)c2nc(NC(=O)c3cccc(S(=O)(=O)N4CCOCC4)c3)sc2c1
InChIInChI=1S/C20H21N3O4S2/c1-13-10-14(2)18-17(11-13)28-20(21-18)22-19(24)15-4-3-5-16(12-15)29(25,26)23-6-8-27-9-7-23/h3-5,10-12H,6-9H2,1-2H3,(H,21,22,24)
InChIKeyIWVBIWPFLFEBTR-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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Related Compounds

N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide
CID 2093055
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-(dimethylsulfamoyl)benzamide
CID 2460785
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-propan-2-ylsulfonylbenzamide
CID 41147823
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-morpholin-4-ylsulfonylbenzamide
CID 5003139
N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-3-morpholin-4-ylsulfonylbenzamide
CID 2332761
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-1-(3-methylsulfonylphenyl)sulfonylpiperidine-4-carboxamide
CID 16828556
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-(prop-2-enylsulfamoyl)benzamide
CID 35999033
2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]-1-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]ethanone
CID 110829287
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)benzamide
CID 4307053
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide
CID 41101367
3-bromo-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)benzamide
CID 1085238
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-iodobenzamide
CID 3318366

Frequently Asked Questions

What is the IUPAC name of N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-morpholin-4-ylsulfonylbenzamide?
The IUPAC name of N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-morpholin-4-ylsulfonylbenzamide (CID 2382444) is N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-morpholin-4-ylsulfonylbenzamide.
What is the SMILES notation for N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-morpholin-4-ylsulfonylbenzamide?
The canonical SMILES for N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-morpholin-4-ylsulfonylbenzamide is Cc1cc(C)c2nc(NC(=O)c3cccc(S(=O)(=O)N4CCOCC4)c3)sc2c1.
What is the InChIKey of N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-morpholin-4-ylsulfonylbenzamide?
The InChIKey is IWVBIWPFLFEBTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4S2/c1-13-10-14(2)18-17(11-13)28-20(21-18)22-19(24)15-4-3-5-16(12-15)29(25,26)23-6-8-27-9-7-23/h3-5,10-12H,6-9H2,1-2H3,(H,21,22,24).
What are the key properties of N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-morpholin-4-ylsulfonylbenzamide?
N-(4,6-dimethyl-1,3-benzothiazol-2-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 N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-morpholin-4-ylsulfonylbenzamide is sourced from PubChem (CID 2382444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).