3-[(2-chlorophenyl)methyl]-6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-one

C19H19ClN2O3S2 — CID 100754031

IUPAC3-[(2-chlorophenyl)methyl]-6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-one
SMILESO=c1sc2cc(S(=O)(=O)N3CCCCC3)ccc2n1Cc1ccccc1Cl
InChIInChI=1S/C19H19ClN2O3S2/c20-16-7-3-2-6-14(16)13-22-17-9-8-15(12-18(17)26-19(22)23)27(24,25)21-10-4-1-5-11-21/h2-3,6-9,12H,1,4-5,10-11,13H2
InChIKeySMTBEMNNZKCMRW-UHFFFAOYSA-N
MW422.96 g/mol
LogP3.94
Rot. Bonds4

About 3-[(2-chlorophenyl)methyl]-6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-one

3-[(2-chlorophenyl)methyl]-6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-one (PubChem CID 100754031) has the molecular formula C19H19ClN2O3S2 and a molecular weight of 422.96 g/mol. Its IUPAC name is 3-[(2-chlorophenyl)methyl]-6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name3-[(2-chlorophenyl)methyl]-6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-one
PubChem CID100754031
Molecular FormulaC19H19ClN2O3S2
Molecular Weight422.96 g/mol
Exact Mass422.05
IUPAC Name3-[(2-chlorophenyl)methyl]-6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-one
SMILESO=c1sc2cc(S(=O)(=O)N3CCCCC3)ccc2n1Cc1ccccc1Cl
InChIInChI=1S/C19H19ClN2O3S2/c20-16-7-3-2-6-14(16)13-22-17-9-8-15(12-18(17)26-19(22)23)27(24,25)21-10-4-1-5-11-21/h2-3,6-9,12H,1,4-5,10-11,13H2
InChIKeySMTBEMNNZKCMRW-UHFFFAOYSA-N
XLogP3.94
TPSA59.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.96
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6-(azepan-1-ylsulfonyl)-3-benzyl-1,3-benzothiazol-2-one
CID 100740114
N-(2-bromophenyl)-3-[(2-chlorophenyl)methyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100754283
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-(2-oxo-2-pyrrolidin-1-ylethyl)-6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-one
CID 53007192
3-[(2-chlorophenyl)methyl]-N-(3-morpholin-4-ylpropyl)-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100756327
3-[(4-chlorophenyl)methyl]-6-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-1,3-benzothiazol-2-one
CID 100751144
3-[(2-chlorophenyl)methyl]-2-oxo-N-(pyridin-2-ylmethyl)-1,3-benzothiazole-6-sulfonamide
CID 100754606
3-[(2-chlorophenyl)methyl]-N-(2-methyl-6-propan-2-ylphenyl)-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100755131
3-benzyl-6-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-1,3-benzothiazol-2-one
CID 100740124
3-[(2-chlorophenyl)methyl]-N-[3-(2,3-dihydroindol-1-yl)propyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100756229
3-[(2-chlorophenyl)methyl]-N-(2-methyl-5-nitrophenyl)-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100755120

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chlorophenyl)methyl]-6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-one?
The IUPAC name of 3-[(2-chlorophenyl)methyl]-6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-one (CID 100754031) is 3-[(2-chlorophenyl)methyl]-6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-one.
What is the SMILES notation for 3-[(2-chlorophenyl)methyl]-6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-one?
The canonical SMILES for 3-[(2-chlorophenyl)methyl]-6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-one is O=c1sc2cc(S(=O)(=O)N3CCCCC3)ccc2n1Cc1ccccc1Cl.
What is the InChIKey of 3-[(2-chlorophenyl)methyl]-6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-one?
The InChIKey is SMTBEMNNZKCMRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN2O3S2/c20-16-7-3-2-6-14(16)13-22-17-9-8-15(12-18(17)26-19(22)23)27(24,25)21-10-4-1-5-11-21/h2-3,6-9,12H,1,4-5,10-11,13H2.
What are the key properties of 3-[(2-chlorophenyl)methyl]-6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-one?
3-[(2-chlorophenyl)methyl]-6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-one has a molecular weight of 422.96 g/mol, XLogP of 3.94, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chlorophenyl)methyl]-6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-one is sourced from PubChem (CID 100754031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).