2-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-N-phenyl-1,3-benzothiazole-6-sulfonamide

C19H19N3O4S2 — CID 53080446

IUPAC2-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-N-phenyl-1,3-benzothiazole-6-sulfonamide
SMILESO=C(Cn1c(=O)sc2cc(S(=O)(=O)Nc3ccccc3)ccc21)N1CCCC1
InChIInChI=1S/C19H19N3O4S2/c23-18(21-10-4-5-11-21)13-22-16-9-8-15(12-17(16)27-19(22)24)28(25,26)20-14-6-2-1-3-7-14/h1-3,6-9,12,20H,4-5,10-11,13H2
InChIKeyMTSNVJHRYIBRJL-UHFFFAOYSA-N
MW417.51 g/mol
LogP2.49
Rot. Bonds5

About 2-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-N-phenyl-1,3-benzothiazole-6-sulfonamide

2-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-N-phenyl-1,3-benzothiazole-6-sulfonamide (PubChem CID 53080446) has the molecular formula C19H19N3O4S2 and a molecular weight of 417.51 g/mol. Its IUPAC name is 2-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-N-phenyl-1,3-benzothiazole-6-sulfonamide.

Molecular Properties

Compound Name2-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-N-phenyl-1,3-benzothiazole-6-sulfonamide
PubChem CID53080446
Molecular FormulaC19H19N3O4S2
Molecular Weight417.51 g/mol
Exact Mass417.08
IUPAC Name2-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-N-phenyl-1,3-benzothiazole-6-sulfonamide
SMILESO=C(Cn1c(=O)sc2cc(S(=O)(=O)Nc3ccccc3)ccc21)N1CCCC1
InChIInChI=1S/C19H19N3O4S2/c23-18(21-10-4-5-11-21)13-22-16-9-8-15(12-17(16)27-19(22)24)28(25,26)20-14-6-2-1-3-7-14/h1-3,6-9,12,20H,4-5,10-11,13H2
InChIKeyMTSNVJHRYIBRJL-UHFFFAOYSA-N
XLogP2.49
TPSA88.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-bromophenyl)-2-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-benzothiazole-6-sulfonamide
CID 53080447
N-(4-ethoxyphenyl)-2-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-benzothiazole-6-sulfonamide
CID 53080417
3-(2-oxo-2-pyrrolidin-1-ylethyl)-6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-one
CID 53007192
N-(4-methoxyphenyl)-3-(2-morpholin-4-yl-2-oxoethyl)-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 53080466
N-(3-chlorophenyl)-2-oxo-3-(3-oxo-3-piperidin-1-ylpropyl)-1,3-benzothiazole-6-sulfonamide
CID 53080986
N-(2,3-dimethylphenyl)-3-(2-morpholin-4-yl-2-oxoethyl)-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 53080479
3-[2-(azepan-1-yl)-2-oxoethyl]-1,3-benzothiazol-2-one
CID 807438
N-cyclopentyl-2-oxo-3-(3-oxo-3-piperidin-1-ylpropyl)-1,3-benzothiazole-6-sulfonamide
CID 53080995
N-[(2-chlorophenyl)methyl]-2-oxo-3-(3-oxo-3-piperidin-1-ylpropyl)-1,3-benzothiazole-6-sulfonamide
CID 53080988
N-[(2-methoxyphenyl)methyl]-3-(2-morpholin-4-yl-2-oxoethyl)-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 53080516
N-(2,4-difluorophenyl)-2-oxo-3-(3-oxo-3-piperidin-1-ylpropyl)-1,3-benzothiazole-6-sulfonamide
CID 53080996
3-benzyl-N-(4-methoxyphenyl)-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100739899

Frequently Asked Questions

What is the IUPAC name of 2-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-N-phenyl-1,3-benzothiazole-6-sulfonamide?
The IUPAC name of 2-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-N-phenyl-1,3-benzothiazole-6-sulfonamide (CID 53080446) is 2-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-N-phenyl-1,3-benzothiazole-6-sulfonamide.
What is the SMILES notation for 2-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-N-phenyl-1,3-benzothiazole-6-sulfonamide?
The canonical SMILES for 2-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-N-phenyl-1,3-benzothiazole-6-sulfonamide is O=C(Cn1c(=O)sc2cc(S(=O)(=O)Nc3ccccc3)ccc21)N1CCCC1.
What is the InChIKey of 2-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-N-phenyl-1,3-benzothiazole-6-sulfonamide?
The InChIKey is MTSNVJHRYIBRJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O4S2/c23-18(21-10-4-5-11-21)13-22-16-9-8-15(12-17(16)27-19(22)24)28(25,26)20-14-6-2-1-3-7-14/h1-3,6-9,12,20H,4-5,10-11,13H2.
What are the key properties of 2-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-N-phenyl-1,3-benzothiazole-6-sulfonamide?
2-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-N-phenyl-1,3-benzothiazole-6-sulfonamide has a molecular weight of 417.51 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-N-phenyl-1,3-benzothiazole-6-sulfonamide is sourced from PubChem (CID 53080446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).