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

C20H19Cl2N3O4S2 — CID 5175673

IUPACN-(4,5-dichloro-1,3-benzothiazol-2-yl)-4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide
SMILESCC1CN(S(=O)(=O)c2ccc(C(=O)Nc3nc4c(Cl)c(Cl)ccc4s3)cc2)CC(C)O1
InChIInChI=1S/C20H19Cl2N3O4S2/c1-11-9-25(10-12(2)29-11)31(27,28)14-5-3-13(4-6-14)19(26)24-20-23-18-16(30-20)8-7-15(21)17(18)22/h3-8,11-12H,9-10H2,1-2H3,(H,23,24,26)
InChIKeyZFNADBLHYAPYQA-UHFFFAOYSA-N
MW500.43 g/mol
LogP4.65
Rot. Bonds4

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

N-(4,5-dichloro-1,3-benzothiazol-2-yl)-4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide (PubChem CID 5175673) has the molecular formula C20H19Cl2N3O4S2 and a molecular weight of 500.43 g/mol. Its IUPAC name is N-(4,5-dichloro-1,3-benzothiazol-2-yl)-4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide.

Molecular Properties

Compound NameN-(4,5-dichloro-1,3-benzothiazol-2-yl)-4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide
PubChem CID5175673
Molecular FormulaC20H19Cl2N3O4S2
Molecular Weight500.43 g/mol
Exact Mass499.02
IUPAC NameN-(4,5-dichloro-1,3-benzothiazol-2-yl)-4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide
SMILESCC1CN(S(=O)(=O)c2ccc(C(=O)Nc3nc4c(Cl)c(Cl)ccc4s3)cc2)CC(C)O1
InChIInChI=1S/C20H19Cl2N3O4S2/c1-11-9-25(10-12(2)29-11)31(27,28)14-5-3-13(4-6-14)19(26)24-20-23-18-16(30-20)8-7-15(21)17(18)22/h3-8,11-12H,9-10H2,1-2H3,(H,23,24,26)
InChIKeyZFNADBLHYAPYQA-UHFFFAOYSA-N
XLogP4.65
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.43
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide
CID 41101367
N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide
CID 3329820
4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-(4-ethoxy-1,3-benzothiazol-2-yl)benzamide
CID 2152308
N'-(4-chloro-1,3-benzothiazol-2-yl)-4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzohydrazide
CID 41043726
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
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'-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzohydrazide
CID 41043752
4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
CID 41072387
4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-(2,3,5-trichlorophenyl)benzamide
CID 42559699
4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(2,3,5-trichlorophenyl)benzamide
CID 18558813

Frequently Asked Questions

What is the IUPAC name of N-(4,5-dichloro-1,3-benzothiazol-2-yl)-4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide?
The IUPAC name of N-(4,5-dichloro-1,3-benzothiazol-2-yl)-4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide (CID 5175673) is N-(4,5-dichloro-1,3-benzothiazol-2-yl)-4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide.
What is the SMILES notation for N-(4,5-dichloro-1,3-benzothiazol-2-yl)-4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide?
The canonical SMILES for N-(4,5-dichloro-1,3-benzothiazol-2-yl)-4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide is CC1CN(S(=O)(=O)c2ccc(C(=O)Nc3nc4c(Cl)c(Cl)ccc4s3)cc2)CC(C)O1.
What is the InChIKey of N-(4,5-dichloro-1,3-benzothiazol-2-yl)-4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide?
The InChIKey is ZFNADBLHYAPYQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl2N3O4S2/c1-11-9-25(10-12(2)29-11)31(27,28)14-5-3-13(4-6-14)19(26)24-20-23-18-16(30-20)8-7-15(21)17(18)22/h3-8,11-12H,9-10H2,1-2H3,(H,23,24,26).
What are the key properties of N-(4,5-dichloro-1,3-benzothiazol-2-yl)-4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide?
N-(4,5-dichloro-1,3-benzothiazol-2-yl)-4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide has a molecular weight of 500.43 g/mol, XLogP of 4.65, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,5-dichloro-1,3-benzothiazol-2-yl)-4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide is sourced from PubChem (CID 5175673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).