3-[(2-chlorophenyl)methyl]-2-oxo-N-(pyridin-2-ylmethyl)-1,3-benzothiazole-6-sulfonamide

C20H16ClN3O3S2 — CID 100754606

IUPAC3-[(2-chlorophenyl)methyl]-2-oxo-N-(pyridin-2-ylmethyl)-1,3-benzothiazole-6-sulfonamide
SMILESO=c1sc2cc(S(=O)(=O)NCc3ccccn3)ccc2n1Cc1ccccc1Cl
InChIInChI=1S/C20H16ClN3O3S2/c21-17-7-2-1-5-14(17)13-24-18-9-8-16(11-19(18)28-20(24)25)29(26,27)23-12-15-6-3-4-10-22-15/h1-11,23H,12-13H2
InChIKeyUDORGJGXXBISJI-UHFFFAOYSA-N
MW445.95 g/mol
LogP3.64
Rot. Bonds6

About 3-[(2-chlorophenyl)methyl]-2-oxo-N-(pyridin-2-ylmethyl)-1,3-benzothiazole-6-sulfonamide

3-[(2-chlorophenyl)methyl]-2-oxo-N-(pyridin-2-ylmethyl)-1,3-benzothiazole-6-sulfonamide (PubChem CID 100754606) has the molecular formula C20H16ClN3O3S2 and a molecular weight of 445.95 g/mol. Its IUPAC name is 3-[(2-chlorophenyl)methyl]-2-oxo-N-(pyridin-2-ylmethyl)-1,3-benzothiazole-6-sulfonamide.

Molecular Properties

Compound Name3-[(2-chlorophenyl)methyl]-2-oxo-N-(pyridin-2-ylmethyl)-1,3-benzothiazole-6-sulfonamide
PubChem CID100754606
Molecular FormulaC20H16ClN3O3S2
Molecular Weight445.95 g/mol
Exact Mass445.03
IUPAC Name3-[(2-chlorophenyl)methyl]-2-oxo-N-(pyridin-2-ylmethyl)-1,3-benzothiazole-6-sulfonamide
SMILESO=c1sc2cc(S(=O)(=O)NCc3ccccn3)ccc2n1Cc1ccccc1Cl
InChIInChI=1S/C20H16ClN3O3S2/c21-17-7-2-1-5-14(17)13-24-18-9-8-16(11-19(18)28-20(24)25)29(26,27)23-12-15-6-3-4-10-22-15/h1-11,23H,12-13H2
InChIKeyUDORGJGXXBISJI-UHFFFAOYSA-N
XLogP3.64
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.95
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-benzyl-2-oxo-N-(pyridin-2-ylmethyl)-1,3-benzothiazole-6-sulfonamide
CID 100740545
3-[(2-chlorophenyl)methyl]-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100756967
N-(2-bromophenyl)-3-[(2-chlorophenyl)methyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100754283
3-[(2-chlorophenyl)methyl]-N-(3-morpholin-4-ylpropyl)-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100756327
3-[(2-chlorophenyl)methyl]-6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-one
CID 100754031
3-[(2-chlorophenyl)methyl]-N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100754404
3-[(2-chlorophenyl)methyl]-2-oxo-N-[(2S)-4-phenylbutan-2-yl]-1,3-benzothiazole-6-sulfonamide
CID 100756010
N-[(2-chlorophenyl)methyl]-2-oxo-3-(3-oxo-3-piperidin-1-ylpropyl)-1,3-benzothiazole-6-sulfonamide
CID 53080988
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]-2-oxo-N-[1-(2,4,5-trimethylphenyl)ethyl]-1,3-benzothiazole-6-sulfonamide
CID 133220460
3-[(2-chlorophenyl)methyl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100757150
3-[(2-chlorophenyl)methyl]-N-(2-methyl-6-propan-2-ylphenyl)-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100755131

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chlorophenyl)methyl]-2-oxo-N-(pyridin-2-ylmethyl)-1,3-benzothiazole-6-sulfonamide?
The IUPAC name of 3-[(2-chlorophenyl)methyl]-2-oxo-N-(pyridin-2-ylmethyl)-1,3-benzothiazole-6-sulfonamide (CID 100754606) is 3-[(2-chlorophenyl)methyl]-2-oxo-N-(pyridin-2-ylmethyl)-1,3-benzothiazole-6-sulfonamide.
What is the SMILES notation for 3-[(2-chlorophenyl)methyl]-2-oxo-N-(pyridin-2-ylmethyl)-1,3-benzothiazole-6-sulfonamide?
The canonical SMILES for 3-[(2-chlorophenyl)methyl]-2-oxo-N-(pyridin-2-ylmethyl)-1,3-benzothiazole-6-sulfonamide is O=c1sc2cc(S(=O)(=O)NCc3ccccn3)ccc2n1Cc1ccccc1Cl.
What is the InChIKey of 3-[(2-chlorophenyl)methyl]-2-oxo-N-(pyridin-2-ylmethyl)-1,3-benzothiazole-6-sulfonamide?
The InChIKey is UDORGJGXXBISJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN3O3S2/c21-17-7-2-1-5-14(17)13-24-18-9-8-16(11-19(18)28-20(24)25)29(26,27)23-12-15-6-3-4-10-22-15/h1-11,23H,12-13H2.
What are the key properties of 3-[(2-chlorophenyl)methyl]-2-oxo-N-(pyridin-2-ylmethyl)-1,3-benzothiazole-6-sulfonamide?
3-[(2-chlorophenyl)methyl]-2-oxo-N-(pyridin-2-ylmethyl)-1,3-benzothiazole-6-sulfonamide has a molecular weight of 445.95 g/mol, XLogP of 3.64, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chlorophenyl)methyl]-2-oxo-N-(pyridin-2-ylmethyl)-1,3-benzothiazole-6-sulfonamide is sourced from PubChem (CID 100754606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).