6-(azepan-1-ylsulfonyl)-3-benzyl-1,3-benzothiazol-2-one

C20H22N2O3S2 — CID 100740114

IUPAC6-(azepan-1-ylsulfonyl)-3-benzyl-1,3-benzothiazol-2-one
SMILESO=c1sc2cc(S(=O)(=O)N3CCCCCC3)ccc2n1Cc1ccccc1
InChIInChI=1S/C20H22N2O3S2/c23-20-22(15-16-8-4-3-5-9-16)18-11-10-17(14-19(18)26-20)27(24,25)21-12-6-1-2-7-13-21/h3-5,8-11,14H,1-2,6-7,12-13,15H2
InChIKeyHGTULRYTIGLZBG-UHFFFAOYSA-N
MW402.54 g/mol
LogP3.68
Rot. Bonds4

About 6-(azepan-1-ylsulfonyl)-3-benzyl-1,3-benzothiazol-2-one

6-(azepan-1-ylsulfonyl)-3-benzyl-1,3-benzothiazol-2-one (PubChem CID 100740114) has the molecular formula C20H22N2O3S2 and a molecular weight of 402.54 g/mol. Its IUPAC name is 6-(azepan-1-ylsulfonyl)-3-benzyl-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name6-(azepan-1-ylsulfonyl)-3-benzyl-1,3-benzothiazol-2-one
PubChem CID100740114
Molecular FormulaC20H22N2O3S2
Molecular Weight402.54 g/mol
Exact Mass402.11
IUPAC Name6-(azepan-1-ylsulfonyl)-3-benzyl-1,3-benzothiazol-2-one
SMILESO=c1sc2cc(S(=O)(=O)N3CCCCCC3)ccc2n1Cc1ccccc1
InChIInChI=1S/C20H22N2O3S2/c23-20-22(15-16-8-4-3-5-9-16)18-11-10-17(14-19(18)26-20)27(24,25)21-12-6-1-2-7-13-21/h3-5,8-11,14H,1-2,6-7,12-13,15H2
InChIKeyHGTULRYTIGLZBG-UHFFFAOYSA-N
XLogP3.68
TPSA59.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(2-chlorophenyl)methyl]-6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-one
CID 100754031
3-benzyl-6-morpholin-4-ylsulfonyl-1,3-benzothiazol-2-one
CID 100739592
3-benzyl-6-[(3S)-3-methylpiperidin-1-yl]sulfonyl-1,3-benzothiazol-2-one
CID 100741913
3-benzyl-6-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-1,3-benzothiazol-2-one
CID 100740124
3-benzyl-6-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-1,3-benzothiazol-2-one
CID 100742609
3-benzyl-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-2-one
CID 19259718
3-[(4-chlorophenyl)methyl]-6-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-1,3-benzothiazol-2-one
CID 100751144
3-(2-oxo-2-pyrrolidin-1-ylethyl)-6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-one
CID 53007192
3-benzyl-2-oxo-N-[(1R)-1-(4-piperidin-1-ylphenyl)ethyl]-1,3-benzothiazole-6-sulfonamide
CID 100743213
3-benzyl-6-methyl-1,3-benzothiazol-2-one
CID 54248181
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

Frequently Asked Questions

What is the IUPAC name of 6-(azepan-1-ylsulfonyl)-3-benzyl-1,3-benzothiazol-2-one?
The IUPAC name of 6-(azepan-1-ylsulfonyl)-3-benzyl-1,3-benzothiazol-2-one (CID 100740114) is 6-(azepan-1-ylsulfonyl)-3-benzyl-1,3-benzothiazol-2-one.
What is the SMILES notation for 6-(azepan-1-ylsulfonyl)-3-benzyl-1,3-benzothiazol-2-one?
The canonical SMILES for 6-(azepan-1-ylsulfonyl)-3-benzyl-1,3-benzothiazol-2-one is O=c1sc2cc(S(=O)(=O)N3CCCCCC3)ccc2n1Cc1ccccc1.
What is the InChIKey of 6-(azepan-1-ylsulfonyl)-3-benzyl-1,3-benzothiazol-2-one?
The InChIKey is HGTULRYTIGLZBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O3S2/c23-20-22(15-16-8-4-3-5-9-16)18-11-10-17(14-19(18)26-20)27(24,25)21-12-6-1-2-7-13-21/h3-5,8-11,14H,1-2,6-7,12-13,15H2.
What are the key properties of 6-(azepan-1-ylsulfonyl)-3-benzyl-1,3-benzothiazol-2-one?
6-(azepan-1-ylsulfonyl)-3-benzyl-1,3-benzothiazol-2-one has a molecular weight of 402.54 g/mol, XLogP of 3.68, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(azepan-1-ylsulfonyl)-3-benzyl-1,3-benzothiazol-2-one is sourced from PubChem (CID 100740114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).