3,3-dimethyl-4-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]morpholine

C14H18N2O3S2 — CID 154794697

IUPAC3,3-dimethyl-4-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]morpholine
SMILESCc1nc2ccc(S(=O)(=O)N3CCOCC3(C)C)cc2s1
InChIInChI=1S/C14H18N2O3S2/c1-10-15-12-5-4-11(8-13(12)20-10)21(17,18)16-6-7-19-9-14(16,2)3/h4-5,8H,6-7,9H2,1-3H3
InChIKeyXRCVXJHULNVABO-UHFFFAOYSA-N
MW326.44 g/mol
LogP2.40
Rot. Bonds2

About 3,3-dimethyl-4-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]morpholine

3,3-dimethyl-4-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]morpholine (PubChem CID 154794697) has the molecular formula C14H18N2O3S2 and a molecular weight of 326.44 g/mol. Its IUPAC name is 3,3-dimethyl-4-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]morpholine.

Molecular Properties

Compound Name3,3-dimethyl-4-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]morpholine
PubChem CID154794697
Molecular FormulaC14H18N2O3S2
Molecular Weight326.44 g/mol
Exact Mass326.08
IUPAC Name3,3-dimethyl-4-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]morpholine
SMILESCc1nc2ccc(S(=O)(=O)N3CCOCC3(C)C)cc2s1
InChIInChI=1S/C14H18N2O3S2/c1-10-15-12-5-4-11(8-13(12)20-10)21(17,18)16-6-7-19-9-14(16,2)3/h4-5,8H,6-7,9H2,1-3H3
InChIKeyXRCVXJHULNVABO-UHFFFAOYSA-N
XLogP2.40
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-Morpholino)thiobenzothiazole
CID 7619
2-(4-Morpholinyldithio)benzothiazole
CID 7231
2-Methylsulfanyl-6-(piperidine-1-sulfonyl)-benzothiazole
CID 558856
2-(6-Morpholin-4-ylsulfonyl-1,3-benzothiazol-2-yl)acetonitrile
CID 2339162
2-Methylsulfanyl-6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazole
CID 713114
4-[(2-Methylsulfanyl-1,3-benzothiazol-5-yl)sulfonyl]morpholine
CID 2226223
N-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]glycine
CID 3239623
6-(Piperidine-1-sulfonyl)-benzothiazol-2-ylamine
CID 4386676
2-Methyl-6-(1-piperidinylsulfonyl)-1,3-benzothiazole
CID 1075675
2-(Methylthio)-6-(4-morpholinylsulfonyl)-1,3-benzothiazole
CID 847943
2-[4-Methyl-3-(morpholin-4-ylsulfonyl)phenyl]-1,3-benzothiazole
CID 1252182
2-[3-(4-Morpholinylsulfonyl)phenyl]-1,3-benzothiazole
CID 1526383

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-4-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]morpholine?
The IUPAC name of 3,3-dimethyl-4-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]morpholine (CID 154794697) is 3,3-dimethyl-4-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]morpholine.
What is the SMILES notation for 3,3-dimethyl-4-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]morpholine?
The canonical SMILES for 3,3-dimethyl-4-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]morpholine is Cc1nc2ccc(S(=O)(=O)N3CCOCC3(C)C)cc2s1.
What is the InChIKey of 3,3-dimethyl-4-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]morpholine?
The InChIKey is XRCVXJHULNVABO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3S2/c1-10-15-12-5-4-11(8-13(12)20-10)21(17,18)16-6-7-19-9-14(16,2)3/h4-5,8H,6-7,9H2,1-3H3.
What are the key properties of 3,3-dimethyl-4-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]morpholine?
3,3-dimethyl-4-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]morpholine has a molecular weight of 326.44 g/mol, XLogP of 2.40, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-4-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]morpholine is sourced from PubChem (CID 154794697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).