4-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-2-nitrophenol

C12H16N2O5S — CID 79181850

IUPAC4-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-2-nitrophenol
SMILESCC1CN(S(=O)(=O)c2ccc(O)c([N+](=O)[O-])c2)CC1C
InChIInChI=1S/C12H16N2O5S/c1-8-6-13(7-9(8)2)20(18,19)10-3-4-12(15)11(5-10)14(16)17/h3-5,8-9,15H,6-7H2,1-2H3
InChIKeyTWUISGQVTFTXCN-UHFFFAOYSA-N
MW300.34 g/mol
LogP1.58
Rot. Bonds3

About 4-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-2-nitrophenol

4-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-2-nitrophenol (PubChem CID 79181850) has the molecular formula C12H16N2O5S and a molecular weight of 300.34 g/mol. Its IUPAC name is 4-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-2-nitrophenol.

Molecular Properties

Compound Name4-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-2-nitrophenol
PubChem CID79181850
Molecular FormulaC12H16N2O5S
Molecular Weight300.34 g/mol
Exact Mass300.08
IUPAC Name4-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-2-nitrophenol
SMILESCC1CN(S(=O)(=O)c2ccc(O)c([N+](=O)[O-])c2)CC1C
InChIInChI=1S/C12H16N2O5S/c1-8-6-13(7-9(8)2)20(18,19)10-3-4-12(15)11(5-10)14(16)17/h3-5,8-9,15H,6-7H2,1-2H3
InChIKeyTWUISGQVTFTXCN-UHFFFAOYSA-N
XLogP1.58
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 51.58
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'}

Analyze 4-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-2-nitrophenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(3-methylmorpholin-4-yl)sulfonyl-2-nitrophenol
CID 43429174
1-(4-chloro-3-nitrophenyl)sulfonyl-3-methylpiperidin-4-ol
CID 114678258
1-(4-fluoro-3-nitrophenyl)sulfonyl-3-methylpiperidin-4-ol
CID 114680548
4-hydroxy-N-(2-methylcyclopentyl)-3-nitrobenzenesulfonamide
CID 63279541
4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-methyl-2-nitroaniline
CID 9280658
4-hydroxy-3-nitrobenzenesulfonyl chloride
CID 3670479
4-(chloromethylsulfonyl)-2-nitrophenol
CID 12707623
1-(4-fluoro-3-nitrophenyl)sulfonylazetidin-3-amine
CID 65244416
3-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-N-methyl-4-nitroaniline
CID 79179408
4-hydroxy-3-nitro-N-[(3R)-pyrrolidin-3-yl]benzenesulfonamide
CID 79686161
N-(2-aminocyclopropyl)-4-hydroxy-3-nitrobenzenesulfonamide
CID 43596900
N-cyclopentyl-4-hydroxy-N-methyl-3-nitrobenzenesulfonamide
CID 43213246

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-2-nitrophenol?
The IUPAC name of 4-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-2-nitrophenol (CID 79181850) is 4-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-2-nitrophenol.
What is the SMILES notation for 4-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-2-nitrophenol?
The canonical SMILES for 4-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-2-nitrophenol is CC1CN(S(=O)(=O)c2ccc(O)c([N+](=O)[O-])c2)CC1C.
What is the InChIKey of 4-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-2-nitrophenol?
The InChIKey is TWUISGQVTFTXCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O5S/c1-8-6-13(7-9(8)2)20(18,19)10-3-4-12(15)11(5-10)14(16)17/h3-5,8-9,15H,6-7H2,1-2H3.
What are the key properties of 4-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-2-nitrophenol?
4-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-2-nitrophenol has a molecular weight of 300.34 g/mol, XLogP of 1.58, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-2-nitrophenol is sourced from PubChem (CID 79181850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).