4-[3-(cyanomethyl)-3-hydroxyazetidin-1-yl]-N,N-diethyl-3-nitrobenzenesulfonamide

C15H20N4O5S — CID 86802539

IUPAC4-[3-(cyanomethyl)-3-hydroxyazetidin-1-yl]-N,N-diethyl-3-nitrobenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(N2CC(O)(CC#N)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H20N4O5S/c1-3-18(4-2)25(23,24)12-5-6-13(14(9-12)19(21)22)17-10-15(20,11-17)7-8-16/h5-6,9,20H,3-4,7,10-11H2,1-2H3
InChIKeySRMSLXOGDGHOBT-UHFFFAOYSA-N
MW368.42 g/mol
LogP1.09
Rot. Bonds7

About 4-[3-(cyanomethyl)-3-hydroxyazetidin-1-yl]-N,N-diethyl-3-nitrobenzenesulfonamide

4-[3-(cyanomethyl)-3-hydroxyazetidin-1-yl]-N,N-diethyl-3-nitrobenzenesulfonamide (PubChem CID 86802539) has the molecular formula C15H20N4O5S and a molecular weight of 368.42 g/mol. Its IUPAC name is 4-[3-(cyanomethyl)-3-hydroxyazetidin-1-yl]-N,N-diethyl-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-[3-(cyanomethyl)-3-hydroxyazetidin-1-yl]-N,N-diethyl-3-nitrobenzenesulfonamide
PubChem CID86802539
Molecular FormulaC15H20N4O5S
Molecular Weight368.42 g/mol
Exact Mass368.12
IUPAC Name4-[3-(cyanomethyl)-3-hydroxyazetidin-1-yl]-N,N-diethyl-3-nitrobenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(N2CC(O)(CC#N)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H20N4O5S/c1-3-18(4-2)25(23,24)12-5-6-13(14(9-12)19(21)22)17-10-15(20,11-17)7-8-16/h5-6,9,20H,3-4,7,10-11H2,1-2H3
InChIKeySRMSLXOGDGHOBT-UHFFFAOYSA-N
XLogP1.09
TPSA127.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.42
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[3-hydroxy-1-(4-methyl-2-nitrophenyl)azetidin-3-yl]acetonitrile
CID 133497795
N,N-diethyl-4-(3-hydroxy-3-methylpyrrolidin-1-yl)-3-nitrobenzenesulfonamide
CID 133344504
N,N-diethyl-4-(4-ethylpiperazin-4-ium-1-yl)-3-nitrobenzenesulfonamide
CID 7761235
N,N-diethyl-4-(4-methylsulfonylpiperazin-1-yl)-3-nitrobenzenesulfonamide
CID 24525906
ethyl 4-[4-(diethylsulfamoyl)-2-nitrophenyl]piperazine-1-carboxylate
CID 46797953
4-[4-(benzenesulfonyl)piperazin-1-yl]-N,N-diethyl-3-nitrobenzenesulfonamide
CID 26943074
2-[4-[4-(diethylsulfamoyl)-2-nitrophenyl]piperazin-1-yl]-N-methylacetamide
CID 55354108
1-[4-(diethylsulfamoyl)-2-nitrophenyl]-5-methylpiperidine-3-carboxylic acid
CID 122107049
N,N-diethyl-4-[(3R)-3-(hydroxymethyl)piperidin-1-yl]-3-nitrobenzenesulfonamide
CID 9311198
2-[3-hydroxy-1-(5-nitroquinolin-8-yl)azetidin-3-yl]acetonitrile
CID 133497714
N-ethyl-4-(3-hydroxy-3-methylpyrrolidin-1-yl)-3-nitro-N-phenylbenzenesulfonamide
CID 133344495
N,N-diethyl-4-[4-(4-methylsulfanylbenzoyl)piperazin-1-yl]-3-nitrobenzenesulfonamide
CID 24545988

Frequently Asked Questions

What is the IUPAC name of 4-[3-(cyanomethyl)-3-hydroxyazetidin-1-yl]-N,N-diethyl-3-nitrobenzenesulfonamide?
The IUPAC name of 4-[3-(cyanomethyl)-3-hydroxyazetidin-1-yl]-N,N-diethyl-3-nitrobenzenesulfonamide (CID 86802539) is 4-[3-(cyanomethyl)-3-hydroxyazetidin-1-yl]-N,N-diethyl-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-[3-(cyanomethyl)-3-hydroxyazetidin-1-yl]-N,N-diethyl-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-[3-(cyanomethyl)-3-hydroxyazetidin-1-yl]-N,N-diethyl-3-nitrobenzenesulfonamide is CCN(CC)S(=O)(=O)c1ccc(N2CC(O)(CC#N)C2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[3-(cyanomethyl)-3-hydroxyazetidin-1-yl]-N,N-diethyl-3-nitrobenzenesulfonamide?
The InChIKey is SRMSLXOGDGHOBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O5S/c1-3-18(4-2)25(23,24)12-5-6-13(14(9-12)19(21)22)17-10-15(20,11-17)7-8-16/h5-6,9,20H,3-4,7,10-11H2,1-2H3.
What are the key properties of 4-[3-(cyanomethyl)-3-hydroxyazetidin-1-yl]-N,N-diethyl-3-nitrobenzenesulfonamide?
4-[3-(cyanomethyl)-3-hydroxyazetidin-1-yl]-N,N-diethyl-3-nitrobenzenesulfonamide has a molecular weight of 368.42 g/mol, XLogP of 1.09, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(cyanomethyl)-3-hydroxyazetidin-1-yl]-N,N-diethyl-3-nitrobenzenesulfonamide is sourced from PubChem (CID 86802539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).