3-benzyl-6-morpholin-4-ylsulfonyl-1,3-benzothiazol-2-one

C18H18N2O4S2 — CID 100739592

IUPAC3-benzyl-6-morpholin-4-ylsulfonyl-1,3-benzothiazol-2-one
SMILESO=c1sc2cc(S(=O)(=O)N3CCOCC3)ccc2n1Cc1ccccc1
InChIInChI=1S/C18H18N2O4S2/c21-18-20(13-14-4-2-1-3-5-14)16-7-6-15(12-17(16)25-18)26(22,23)19-8-10-24-11-9-19/h1-7,12H,8-11,13H2
InChIKeyFZOHFFSRDYQGOC-UHFFFAOYSA-N
MW390.49 g/mol
LogP2.13
Rot. Bonds4

About 3-benzyl-6-morpholin-4-ylsulfonyl-1,3-benzothiazol-2-one

3-benzyl-6-morpholin-4-ylsulfonyl-1,3-benzothiazol-2-one (PubChem CID 100739592) has the molecular formula C18H18N2O4S2 and a molecular weight of 390.49 g/mol. Its IUPAC name is 3-benzyl-6-morpholin-4-ylsulfonyl-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name3-benzyl-6-morpholin-4-ylsulfonyl-1,3-benzothiazol-2-one
PubChem CID100739592
Molecular FormulaC18H18N2O4S2
Molecular Weight390.49 g/mol
Exact Mass390.07
IUPAC Name3-benzyl-6-morpholin-4-ylsulfonyl-1,3-benzothiazol-2-one
SMILESO=c1sc2cc(S(=O)(=O)N3CCOCC3)ccc2n1Cc1ccccc1
InChIInChI=1S/C18H18N2O4S2/c21-18-20(13-14-4-2-1-3-5-14)16-7-6-15(12-17(16)25-18)26(22,23)19-8-10-24-11-9-19/h1-7,12H,8-11,13H2
InChIKeyFZOHFFSRDYQGOC-UHFFFAOYSA-N
XLogP2.13
TPSA68.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.49
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

6-(azepan-1-ylsulfonyl)-3-benzyl-1,3-benzothiazol-2-one
CID 100740114
3-benzyl-6-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-1,3-benzothiazol-2-one
CID 100740124
3-benzyl-6-morpholin-4-ylsulfonyl-1,3-benzoxazol-2-one
CID 19259782
3-benzyl-6-[(3S)-3-methylpiperidin-1-yl]sulfonyl-1,3-benzothiazol-2-one
CID 100741913
3-benzyl-6-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-1,3-benzothiazol-2-one
CID 100742609
3-[(2-chlorophenyl)methyl]-6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-one
CID 100754031
3-[(4-chlorophenyl)methyl]-6-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-1,3-benzothiazol-2-one
CID 100751144
6-(4-methylpiperazin-1-yl)sulfonyl-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-benzothiazol-2-one
CID 53080509
3-[(4-chlorophenyl)methyl]-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100753516
3-benzyl-N-(1-methylpiperidin-4-yl)-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100743809
3-benzyl-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100536922
3-benzyl-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-2-one
CID 19259718

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-6-morpholin-4-ylsulfonyl-1,3-benzothiazol-2-one?
The IUPAC name of 3-benzyl-6-morpholin-4-ylsulfonyl-1,3-benzothiazol-2-one (CID 100739592) is 3-benzyl-6-morpholin-4-ylsulfonyl-1,3-benzothiazol-2-one.
What is the SMILES notation for 3-benzyl-6-morpholin-4-ylsulfonyl-1,3-benzothiazol-2-one?
The canonical SMILES for 3-benzyl-6-morpholin-4-ylsulfonyl-1,3-benzothiazol-2-one is O=c1sc2cc(S(=O)(=O)N3CCOCC3)ccc2n1Cc1ccccc1.
What is the InChIKey of 3-benzyl-6-morpholin-4-ylsulfonyl-1,3-benzothiazol-2-one?
The InChIKey is FZOHFFSRDYQGOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O4S2/c21-18-20(13-14-4-2-1-3-5-14)16-7-6-15(12-17(16)25-18)26(22,23)19-8-10-24-11-9-19/h1-7,12H,8-11,13H2.
What are the key properties of 3-benzyl-6-morpholin-4-ylsulfonyl-1,3-benzothiazol-2-one?
3-benzyl-6-morpholin-4-ylsulfonyl-1,3-benzothiazol-2-one has a molecular weight of 390.49 g/mol, XLogP of 2.13, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-6-morpholin-4-ylsulfonyl-1,3-benzothiazol-2-one is sourced from PubChem (CID 100739592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).