1-(2,1,3-benzothiadiazol-4-yl)-N-(1-methyl-5-oxopyrrolidin-3-yl)methanesulfonamide

C12H14N4O3S2 — CID 146149507

IUPAC1-(2,1,3-benzothiadiazol-4-yl)-N-(1-methyl-5-oxopyrrolidin-3-yl)methanesulfonamide
SMILESCN1CC(NS(=O)(=O)Cc2cccc3nsnc23)CC1=O
InChIInChI=1S/C12H14N4O3S2/c1-16-6-9(5-11(16)17)15-21(18,19)7-8-3-2-4-10-12(8)14-20-13-10/h2-4,9,15H,5-7H2,1H3
InChIKeyBGDKQQOJQCYOAA-UHFFFAOYSA-N
MW326.40 g/mol
LogP0.34
Rot. Bonds4

About 1-(2,1,3-benzothiadiazol-4-yl)-N-(1-methyl-5-oxopyrrolidin-3-yl)methanesulfonamide

1-(2,1,3-benzothiadiazol-4-yl)-N-(1-methyl-5-oxopyrrolidin-3-yl)methanesulfonamide (PubChem CID 146149507) has the molecular formula C12H14N4O3S2 and a molecular weight of 326.40 g/mol. Its IUPAC name is 1-(2,1,3-benzothiadiazol-4-yl)-N-(1-methyl-5-oxopyrrolidin-3-yl)methanesulfonamide.

Molecular Properties

Compound Name1-(2,1,3-benzothiadiazol-4-yl)-N-(1-methyl-5-oxopyrrolidin-3-yl)methanesulfonamide
PubChem CID146149507
Molecular FormulaC12H14N4O3S2
Molecular Weight326.40 g/mol
Exact Mass326.05
IUPAC Name1-(2,1,3-benzothiadiazol-4-yl)-N-(1-methyl-5-oxopyrrolidin-3-yl)methanesulfonamide
SMILESCN1CC(NS(=O)(=O)Cc2cccc3nsnc23)CC1=O
InChIInChI=1S/C12H14N4O3S2/c1-16-6-9(5-11(16)17)15-21(18,19)7-8-3-2-4-10-12(8)14-20-13-10/h2-4,9,15H,5-7H2,1H3
InChIKeyBGDKQQOJQCYOAA-UHFFFAOYSA-N
XLogP0.34
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1-methyl-5-oxopyrrolidin-3-yl)-1-(2-methylphenyl)methanesulfonamide
CID 110736605
N-(1-methyl-5-oxopyrrolidin-3-yl)benzenesulfonamide
CID 110736572
1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-methylpyrrolidin-3-amine
CID 115300390
3-bromo-N-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]benzenesulfonamide
CID 94798825
N-(1-propylpiperidin-4-yl)-2,1,3-benzothiadiazole-4-sulfonamide
CID 22772640
1-(4-aminophenyl)-N-(1-methyl-6-oxopiperidin-3-yl)methanesulfonamide
CID 64655698
1,5-dimethyl-N-(1-methyl-5-oxopyrrolidin-3-yl)pyrazole-4-sulfonamide
CID 131936491
4-[4-[(2-methylphenyl)methyl]piperazin-1-yl]sulfonyl-2,1,3-benzothiadiazole
CID 6465172
4-[(3R)-3-(3-propylimidazo[4,5-b]pyridin-2-yl)pyrrolidin-1-yl]sulfonyl-2,1,3-benzothiadiazole
CID 97416558
(4S)-4-(ethylamino)-1-methylpyrrolidin-2-one
CID 171515243
1-(4-chlorophenyl)-N-(1-cyclopropyl-5-oxopyrrolidin-3-yl)methanesulfonamide
CID 110719803
N-(3-chlorobutyl)-2,1,3-benzothiadiazole-4-sulfonamide
CID 65033045

Frequently Asked Questions

What is the IUPAC name of 1-(2,1,3-benzothiadiazol-4-yl)-N-(1-methyl-5-oxopyrrolidin-3-yl)methanesulfonamide?
The IUPAC name of 1-(2,1,3-benzothiadiazol-4-yl)-N-(1-methyl-5-oxopyrrolidin-3-yl)methanesulfonamide (CID 146149507) is 1-(2,1,3-benzothiadiazol-4-yl)-N-(1-methyl-5-oxopyrrolidin-3-yl)methanesulfonamide.
What is the SMILES notation for 1-(2,1,3-benzothiadiazol-4-yl)-N-(1-methyl-5-oxopyrrolidin-3-yl)methanesulfonamide?
The canonical SMILES for 1-(2,1,3-benzothiadiazol-4-yl)-N-(1-methyl-5-oxopyrrolidin-3-yl)methanesulfonamide is CN1CC(NS(=O)(=O)Cc2cccc3nsnc23)CC1=O.
What is the InChIKey of 1-(2,1,3-benzothiadiazol-4-yl)-N-(1-methyl-5-oxopyrrolidin-3-yl)methanesulfonamide?
The InChIKey is BGDKQQOJQCYOAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O3S2/c1-16-6-9(5-11(16)17)15-21(18,19)7-8-3-2-4-10-12(8)14-20-13-10/h2-4,9,15H,5-7H2,1H3.
What are the key properties of 1-(2,1,3-benzothiadiazol-4-yl)-N-(1-methyl-5-oxopyrrolidin-3-yl)methanesulfonamide?
1-(2,1,3-benzothiadiazol-4-yl)-N-(1-methyl-5-oxopyrrolidin-3-yl)methanesulfonamide has a molecular weight of 326.40 g/mol, XLogP of 0.34, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,1,3-benzothiadiazol-4-yl)-N-(1-methyl-5-oxopyrrolidin-3-yl)methanesulfonamide is sourced from PubChem (CID 146149507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).