3-amino-4-nitro-N-(oxolan-2-ylmethyl)benzenesulfonamide

C11H15N3O5S — CID 82854404

IUPAC3-amino-4-nitro-N-(oxolan-2-ylmethyl)benzenesulfonamide
SMILESNc1cc(S(=O)(=O)NCC2CCCO2)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H15N3O5S/c12-10-6-9(3-4-11(10)14(15)16)20(17,18)13-7-8-2-1-5-19-8/h3-4,6,8,13H,1-2,5,7,12H2
InChIKeyYDJDGZCYVRNIMF-UHFFFAOYSA-N
MW301.32 g/mol
LogP0.63
Rot. Bonds5

About 3-amino-4-nitro-N-(oxolan-2-ylmethyl)benzenesulfonamide

3-amino-4-nitro-N-(oxolan-2-ylmethyl)benzenesulfonamide (PubChem CID 82854404) has the molecular formula C11H15N3O5S and a molecular weight of 301.32 g/mol. Its IUPAC name is 3-amino-4-nitro-N-(oxolan-2-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-amino-4-nitro-N-(oxolan-2-ylmethyl)benzenesulfonamide
PubChem CID82854404
Molecular FormulaC11H15N3O5S
Molecular Weight301.32 g/mol
Exact Mass301.07
IUPAC Name3-amino-4-nitro-N-(oxolan-2-ylmethyl)benzenesulfonamide
SMILESNc1cc(S(=O)(=O)NCC2CCCO2)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H15N3O5S/c12-10-6-9(3-4-11(10)14(15)16)20(17,18)13-7-8-2-1-5-19-8/h3-4,6,8,13H,1-2,5,7,12H2
InChIKeyYDJDGZCYVRNIMF-UHFFFAOYSA-N
XLogP0.63
TPSA124.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.32
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-amino-4-nitro-N-(oxolan-2-ylmethyl)benzenesulfonamide 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

3-amino-4-nitro-N-[2-(oxolan-2-yl)ethyl]benzenesulfonamide
CID 82846881
4-methyl-3-nitro-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide
CID 7427449
3-amino-4-chloro-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 43098597
3-amino-4-chloro-N-(oxan-2-ylmethyl)benzenesulfonamide
CID 55014501
3-amino-4-nitro-N-(thiolan-2-ylmethyl)benzenesulfonamide
CID 82848365
4-fluoro-3-methyl-5-nitro-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 115421786
5-hydrazinyl-4-nitro-N-(oxolan-2-ylmethyl)thiophene-2-sulfonamide
CID 80741793
N-(oxolan-2-ylmethyl)-3-[3-(oxolan-2-ylmethylsulfamoyl)phenyl]sulfonylbenzenesulfonamide
CID 20967101
2-methyl-3-nitro-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide
CID 35289468
4-chloro-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide
CID 767831
4,5-dimethoxy-2-nitro-N-[4-[[(2R)-oxolan-2-yl]methylsulfamoyl]phenyl]benzamide
CID 41300869
2,4-dinitro-N-[4-(oxolan-2-ylmethylsulfamoyl)phenyl]benzamide
CID 17147099

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-nitro-N-(oxolan-2-ylmethyl)benzenesulfonamide?
The IUPAC name of 3-amino-4-nitro-N-(oxolan-2-ylmethyl)benzenesulfonamide (CID 82854404) is 3-amino-4-nitro-N-(oxolan-2-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 3-amino-4-nitro-N-(oxolan-2-ylmethyl)benzenesulfonamide?
The canonical SMILES for 3-amino-4-nitro-N-(oxolan-2-ylmethyl)benzenesulfonamide is Nc1cc(S(=O)(=O)NCC2CCCO2)ccc1[N+](=O)[O-].
What is the InChIKey of 3-amino-4-nitro-N-(oxolan-2-ylmethyl)benzenesulfonamide?
The InChIKey is YDJDGZCYVRNIMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O5S/c12-10-6-9(3-4-11(10)14(15)16)20(17,18)13-7-8-2-1-5-19-8/h3-4,6,8,13H,1-2,5,7,12H2.
What are the key properties of 3-amino-4-nitro-N-(oxolan-2-ylmethyl)benzenesulfonamide?
3-amino-4-nitro-N-(oxolan-2-ylmethyl)benzenesulfonamide has a molecular weight of 301.32 g/mol, XLogP of 0.63, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-nitro-N-(oxolan-2-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 82854404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).