3-benzyl-N-(1-methylpiperidin-4-yl)-2-oxo-1,3-benzothiazole-6-sulfonamide

C20H23N3O3S2 — CID 100743809

IUPAC3-benzyl-N-(1-methylpiperidin-4-yl)-2-oxo-1,3-benzothiazole-6-sulfonamide
SMILESCN1CCC(NS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccccc2)CC1
InChIInChI=1S/C20H23N3O3S2/c1-22-11-9-16(10-12-22)21-28(25,26)17-7-8-18-19(13-17)27-20(24)23(18)14-15-5-3-2-4-6-15/h2-8,13,16,21H,9-12,14H2,1H3
InChIKeyQTDLYFFPEJYFSS-UHFFFAOYSA-N
MW417.56 g/mol
LogP2.48
Rot. Bonds5

About 3-benzyl-N-(1-methylpiperidin-4-yl)-2-oxo-1,3-benzothiazole-6-sulfonamide

3-benzyl-N-(1-methylpiperidin-4-yl)-2-oxo-1,3-benzothiazole-6-sulfonamide (PubChem CID 100743809) has the molecular formula C20H23N3O3S2 and a molecular weight of 417.56 g/mol. Its IUPAC name is 3-benzyl-N-(1-methylpiperidin-4-yl)-2-oxo-1,3-benzothiazole-6-sulfonamide.

Molecular Properties

Compound Name3-benzyl-N-(1-methylpiperidin-4-yl)-2-oxo-1,3-benzothiazole-6-sulfonamide
PubChem CID100743809
Molecular FormulaC20H23N3O3S2
Molecular Weight417.56 g/mol
Exact Mass417.12
IUPAC Name3-benzyl-N-(1-methylpiperidin-4-yl)-2-oxo-1,3-benzothiazole-6-sulfonamide
SMILESCN1CCC(NS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccccc2)CC1
InChIInChI=1S/C20H23N3O3S2/c1-22-11-9-16(10-12-22)21-28(25,26)17-7-8-18-19(13-17)27-20(24)23(18)14-15-5-3-2-4-6-15/h2-8,13,16,21H,9-12,14H2,1H3
InChIKeyQTDLYFFPEJYFSS-UHFFFAOYSA-N
XLogP2.48
TPSA71.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.56
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-benzyl-N-[3-(4-methylpiperidin-1-yl)propyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100741895
3-benzyl-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100536922
3-benzyl-2-oxo-N-[(1R)-1-phenylethyl]-1,3-benzothiazole-6-sulfonamide
CID 100739614
3-benzyl-2-oxo-N-(1-phenylpropyl)-1,3-benzothiazole-6-sulfonamide
CID 133207689
6-(azepan-1-ylsulfonyl)-3-benzyl-1,3-benzothiazol-2-one
CID 100740114
3-benzyl-6-[(3S)-3-methylpiperidin-1-yl]sulfonyl-1,3-benzothiazol-2-one
CID 100741913
3-benzyl-N-(2,3-dimethylphenyl)-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100740079
3-benzyl-N-(4-methoxyphenyl)-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100739899
3-benzyl-6-morpholin-4-ylsulfonyl-1,3-benzothiazol-2-one
CID 100739592
3-benzyl-6-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-1,3-benzothiazol-2-one
CID 100740124
3-[(4-chlorophenyl)methyl]-N-(2-methyl-1-phenylpropan-2-yl)-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100753902
3-benzyl-2-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-benzothiazole-6-sulfonamide
CID 100744176

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-N-(1-methylpiperidin-4-yl)-2-oxo-1,3-benzothiazole-6-sulfonamide?
The IUPAC name of 3-benzyl-N-(1-methylpiperidin-4-yl)-2-oxo-1,3-benzothiazole-6-sulfonamide (CID 100743809) is 3-benzyl-N-(1-methylpiperidin-4-yl)-2-oxo-1,3-benzothiazole-6-sulfonamide.
What is the SMILES notation for 3-benzyl-N-(1-methylpiperidin-4-yl)-2-oxo-1,3-benzothiazole-6-sulfonamide?
The canonical SMILES for 3-benzyl-N-(1-methylpiperidin-4-yl)-2-oxo-1,3-benzothiazole-6-sulfonamide is CN1CCC(NS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccccc2)CC1.
What is the InChIKey of 3-benzyl-N-(1-methylpiperidin-4-yl)-2-oxo-1,3-benzothiazole-6-sulfonamide?
The InChIKey is QTDLYFFPEJYFSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3S2/c1-22-11-9-16(10-12-22)21-28(25,26)17-7-8-18-19(13-17)27-20(24)23(18)14-15-5-3-2-4-6-15/h2-8,13,16,21H,9-12,14H2,1H3.
What are the key properties of 3-benzyl-N-(1-methylpiperidin-4-yl)-2-oxo-1,3-benzothiazole-6-sulfonamide?
3-benzyl-N-(1-methylpiperidin-4-yl)-2-oxo-1,3-benzothiazole-6-sulfonamide has a molecular weight of 417.56 g/mol, XLogP of 2.48, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-N-(1-methylpiperidin-4-yl)-2-oxo-1,3-benzothiazole-6-sulfonamide is sourced from PubChem (CID 100743809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).