4-[4-(1,3-benzothiazol-2-yl)phenyl]sulfonyl-2,6-dimethylmorpholine

C19H20N2O3S2 — CID 2997761

IUPAC4-[4-(1,3-benzothiazol-2-yl)phenyl]sulfonyl-2,6-dimethylmorpholine
SMILESCC1CN(S(=O)(=O)c2ccc(-c3nc4ccccc4s3)cc2)CC(C)O1
InChIInChI=1S/C19H20N2O3S2/c1-13-11-21(12-14(2)24-13)26(22,23)16-9-7-15(8-10-16)19-20-17-5-3-4-6-18(17)25-19/h3-10,13-14H,11-12H2,1-2H3
InChIKeyZMVSSGNWNQCKSA-UHFFFAOYSA-N
MW388.51 g/mol
LogP3.76
Rot. Bonds3

About 4-[4-(1,3-benzothiazol-2-yl)phenyl]sulfonyl-2,6-dimethylmorpholine

4-[4-(1,3-benzothiazol-2-yl)phenyl]sulfonyl-2,6-dimethylmorpholine (PubChem CID 2997761) has the molecular formula C19H20N2O3S2 and a molecular weight of 388.51 g/mol. Its IUPAC name is 4-[4-(1,3-benzothiazol-2-yl)phenyl]sulfonyl-2,6-dimethylmorpholine.

Molecular Properties

Compound Name4-[4-(1,3-benzothiazol-2-yl)phenyl]sulfonyl-2,6-dimethylmorpholine
PubChem CID2997761
Molecular FormulaC19H20N2O3S2
Molecular Weight388.51 g/mol
Exact Mass388.09
IUPAC Name4-[4-(1,3-benzothiazol-2-yl)phenyl]sulfonyl-2,6-dimethylmorpholine
SMILESCC1CN(S(=O)(=O)c2ccc(-c3nc4ccccc4s3)cc2)CC(C)O1
InChIInChI=1S/C19H20N2O3S2/c1-13-11-21(12-14(2)24-13)26(22,23)16-9-7-15(8-10-16)19-20-17-5-3-4-6-18(17)25-19/h3-10,13-14H,11-12H2,1-2H3
InChIKeyZMVSSGNWNQCKSA-UHFFFAOYSA-N
XLogP3.76
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-[4-(1,3-benzothiazol-2-yl)phenyl]sulfonyl-2,6-dimethylmorpholine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1,3-benzothiazol-2-yl)phenyl]sulfonyl-2,6-dimethylmorpholine?
The IUPAC name of 4-[4-(1,3-benzothiazol-2-yl)phenyl]sulfonyl-2,6-dimethylmorpholine (CID 2997761) is 4-[4-(1,3-benzothiazol-2-yl)phenyl]sulfonyl-2,6-dimethylmorpholine.
What is the SMILES notation for 4-[4-(1,3-benzothiazol-2-yl)phenyl]sulfonyl-2,6-dimethylmorpholine?
The canonical SMILES for 4-[4-(1,3-benzothiazol-2-yl)phenyl]sulfonyl-2,6-dimethylmorpholine is CC1CN(S(=O)(=O)c2ccc(-c3nc4ccccc4s3)cc2)CC(C)O1.
What is the InChIKey of 4-[4-(1,3-benzothiazol-2-yl)phenyl]sulfonyl-2,6-dimethylmorpholine?
The InChIKey is ZMVSSGNWNQCKSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O3S2/c1-13-11-21(12-14(2)24-13)26(22,23)16-9-7-15(8-10-16)19-20-17-5-3-4-6-18(17)25-19/h3-10,13-14H,11-12H2,1-2H3.
What are the key properties of 4-[4-(1,3-benzothiazol-2-yl)phenyl]sulfonyl-2,6-dimethylmorpholine?
4-[4-(1,3-benzothiazol-2-yl)phenyl]sulfonyl-2,6-dimethylmorpholine has a molecular weight of 388.51 g/mol, XLogP of 3.76, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1,3-benzothiazol-2-yl)phenyl]sulfonyl-2,6-dimethylmorpholine is sourced from PubChem (CID 2997761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).