2-(2,3-dimethylpyrrolidin-1-yl)-5-nitrobenzenesulfonamide

C12H17N3O4S — CID 133357624

IUPAC2-(2,3-dimethylpyrrolidin-1-yl)-5-nitrobenzenesulfonamide
SMILESCC1CCN(c2ccc([N+](=O)[O-])cc2S(N)(=O)=O)C1C
InChIInChI=1S/C12H17N3O4S/c1-8-5-6-14(9(8)2)11-4-3-10(15(16)17)7-12(11)20(13,18)19/h3-4,7-9H,5-6H2,1-2H3,(H2,13,18,19)
InChIKeySTZWYWNOBUNAEV-UHFFFAOYSA-N
MW299.35 g/mol
LogP1.48
Rot. Bonds3

About 2-(2,3-dimethylpyrrolidin-1-yl)-5-nitrobenzenesulfonamide

2-(2,3-dimethylpyrrolidin-1-yl)-5-nitrobenzenesulfonamide (PubChem CID 133357624) has the molecular formula C12H17N3O4S and a molecular weight of 299.35 g/mol. Its IUPAC name is 2-(2,3-dimethylpyrrolidin-1-yl)-5-nitrobenzenesulfonamide.

Molecular Properties

Compound Name2-(2,3-dimethylpyrrolidin-1-yl)-5-nitrobenzenesulfonamide
PubChem CID133357624
Molecular FormulaC12H17N3O4S
Molecular Weight299.35 g/mol
Exact Mass299.09
IUPAC Name2-(2,3-dimethylpyrrolidin-1-yl)-5-nitrobenzenesulfonamide
SMILESCC1CCN(c2ccc([N+](=O)[O-])cc2S(N)(=O)=O)C1C
InChIInChI=1S/C12H17N3O4S/c1-8-5-6-14(9(8)2)11-4-3-10(15(16)17)7-12(11)20(13,18)19/h3-4,7-9H,5-6H2,1-2H3,(H2,13,18,19)
InChIKeySTZWYWNOBUNAEV-UHFFFAOYSA-N
XLogP1.48
TPSA106.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(2,6-dimethylmorpholin-4-yl)-5-nitrobenzenesulfonamide
CID 78782987
2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-nitrobenzenesulfonamide
CID 51072549
2-(2,3-dimethylpyrrolidin-1-yl)-6-nitroquinoline
CID 133357796
2,3-dimethyl-4-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)thiomorpholine
CID 133309223
2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-5-nitrobenzenesulfonamide
CID 75370861
[1-(2-bromo-4-nitrophenyl)-3-methylpyrrolidin-2-yl]methanol
CID 102786717
1-(2-bromo-4-nitrophenyl)-3-methylpyrrolidine-2-carboxylic acid
CID 102776497
1-(2-chloro-5-nitrophenyl)sulfonyl-3-methylpiperidin-2-amine
CID 107070692
2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-5-nitrobenzenesulfonamide
CID 26040101
2-[4-(1H-indol-3-yl)piperidin-1-yl]-5-nitrobenzenesulfonamide
CID 134045208
2-[2-(furan-2-yl)morpholin-4-yl]-5-nitrobenzenesulfonamide
CID 133347045
2-(cyclooctylamino)-5-nitrobenzenesulfonamide
CID 44586648

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dimethylpyrrolidin-1-yl)-5-nitrobenzenesulfonamide?
The IUPAC name of 2-(2,3-dimethylpyrrolidin-1-yl)-5-nitrobenzenesulfonamide (CID 133357624) is 2-(2,3-dimethylpyrrolidin-1-yl)-5-nitrobenzenesulfonamide.
What is the SMILES notation for 2-(2,3-dimethylpyrrolidin-1-yl)-5-nitrobenzenesulfonamide?
The canonical SMILES for 2-(2,3-dimethylpyrrolidin-1-yl)-5-nitrobenzenesulfonamide is CC1CCN(c2ccc([N+](=O)[O-])cc2S(N)(=O)=O)C1C.
What is the InChIKey of 2-(2,3-dimethylpyrrolidin-1-yl)-5-nitrobenzenesulfonamide?
The InChIKey is STZWYWNOBUNAEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4S/c1-8-5-6-14(9(8)2)11-4-3-10(15(16)17)7-12(11)20(13,18)19/h3-4,7-9H,5-6H2,1-2H3,(H2,13,18,19).
What are the key properties of 2-(2,3-dimethylpyrrolidin-1-yl)-5-nitrobenzenesulfonamide?
2-(2,3-dimethylpyrrolidin-1-yl)-5-nitrobenzenesulfonamide has a molecular weight of 299.35 g/mol, XLogP of 1.48, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dimethylpyrrolidin-1-yl)-5-nitrobenzenesulfonamide is sourced from PubChem (CID 133357624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).