1-acetyl-N-[(3-methyl-2-oxo-1,3-benzothiazol-6-yl)sulfonyl]pyrrolidine-2-carboxamide

C15H17N3O5S2 — CID 132771327

IUPAC1-acetyl-N-[(3-methyl-2-oxo-1,3-benzothiazol-6-yl)sulfonyl]pyrrolidine-2-carboxamide
SMILESCC(=O)N1CCCC1C(=O)NS(=O)(=O)c1ccc2c(c1)sc(=O)n2C
InChIInChI=1S/C15H17N3O5S2/c1-9(19)18-7-3-4-12(18)14(20)16-25(22,23)10-5-6-11-13(8-10)24-15(21)17(11)2/h5-6,8,12H,3-4,7H2,1-2H3,(H,16,20)
InChIKeyPCWLACZKJFYBTQ-UHFFFAOYSA-N
MW383.45 g/mol
LogP0.42
Rot. Bonds3

About 1-acetyl-N-[(3-methyl-2-oxo-1,3-benzothiazol-6-yl)sulfonyl]pyrrolidine-2-carboxamide

1-acetyl-N-[(3-methyl-2-oxo-1,3-benzothiazol-6-yl)sulfonyl]pyrrolidine-2-carboxamide (PubChem CID 132771327) has the molecular formula C15H17N3O5S2 and a molecular weight of 383.45 g/mol. Its IUPAC name is 1-acetyl-N-[(3-methyl-2-oxo-1,3-benzothiazol-6-yl)sulfonyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-acetyl-N-[(3-methyl-2-oxo-1,3-benzothiazol-6-yl)sulfonyl]pyrrolidine-2-carboxamide
PubChem CID132771327
Molecular FormulaC15H17N3O5S2
Molecular Weight383.45 g/mol
Exact Mass383.06
IUPAC Name1-acetyl-N-[(3-methyl-2-oxo-1,3-benzothiazol-6-yl)sulfonyl]pyrrolidine-2-carboxamide
SMILESCC(=O)N1CCCC1C(=O)NS(=O)(=O)c1ccc2c(c1)sc(=O)n2C
InChIInChI=1S/C15H17N3O5S2/c1-9(19)18-7-3-4-12(18)14(20)16-25(22,23)10-5-6-11-13(8-10)24-15(21)17(11)2/h5-6,8,12H,3-4,7H2,1-2H3,(H,16,20)
InChIKeyPCWLACZKJFYBTQ-UHFFFAOYSA-N
XLogP0.42
TPSA105.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-1-acetyl-N-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 71475860
3-methyl-2-oxo-1,3-benzothiazole-6-sulfonic acid
CID 3149145
3-methyl-N-[3-[(3S)-3-methylpiperidin-1-yl]propyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100721189
1-acetyl-N-[(2-ethyl-3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]pyrrolidine-2-carboxamide
CID 132765953
N-(3-acetylphenyl)-3-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 53075004
N-(4-acetamidophenyl)-1-[(3-methyl-2-oxo-1,3-benzothiazol-6-yl)sulfonyl]piperidine-4-carboxamide
CID 53106163
3-methyl-2-oxo-N-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-benzothiazole-6-sulfonamide
CID 100719078
N-[4-(azepan-1-ylsulfonyl)phenyl]-3-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100719065
N-[3-(azepan-1-yl)propyl]-1-[(3-methyl-2-oxo-1,3-benzothiazol-6-yl)sulfonyl]piperidine-4-carboxamide
CID 53106175
3-methyl-2-oxo-1,3-benzothiazole-6-sulfonyl chloride
CID 4912760
1-acetyl-N'-naphthalen-2-ylsulfonylpiperidine-2-carbohydrazide
CID 67665143
N-(3-cyclopentyloxypropyl)-3-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100720654

Frequently Asked Questions

What is the IUPAC name of 1-acetyl-N-[(3-methyl-2-oxo-1,3-benzothiazol-6-yl)sulfonyl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-acetyl-N-[(3-methyl-2-oxo-1,3-benzothiazol-6-yl)sulfonyl]pyrrolidine-2-carboxamide (CID 132771327) is 1-acetyl-N-[(3-methyl-2-oxo-1,3-benzothiazol-6-yl)sulfonyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-acetyl-N-[(3-methyl-2-oxo-1,3-benzothiazol-6-yl)sulfonyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-acetyl-N-[(3-methyl-2-oxo-1,3-benzothiazol-6-yl)sulfonyl]pyrrolidine-2-carboxamide is CC(=O)N1CCCC1C(=O)NS(=O)(=O)c1ccc2c(c1)sc(=O)n2C.
What is the InChIKey of 1-acetyl-N-[(3-methyl-2-oxo-1,3-benzothiazol-6-yl)sulfonyl]pyrrolidine-2-carboxamide?
The InChIKey is PCWLACZKJFYBTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O5S2/c1-9(19)18-7-3-4-12(18)14(20)16-25(22,23)10-5-6-11-13(8-10)24-15(21)17(11)2/h5-6,8,12H,3-4,7H2,1-2H3,(H,16,20).
What are the key properties of 1-acetyl-N-[(3-methyl-2-oxo-1,3-benzothiazol-6-yl)sulfonyl]pyrrolidine-2-carboxamide?
1-acetyl-N-[(3-methyl-2-oxo-1,3-benzothiazol-6-yl)sulfonyl]pyrrolidine-2-carboxamide has a molecular weight of 383.45 g/mol, XLogP of 0.42, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-N-[(3-methyl-2-oxo-1,3-benzothiazol-6-yl)sulfonyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 132771327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).