2-methyl-3-nitro-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide

C12H16N2O5S — CID 35289468

IUPAC2-methyl-3-nitro-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide
SMILESCc1c([N+](=O)[O-])cccc1S(=O)(=O)NC[C@@H]1CCCO1
InChIInChI=1S/C12H16N2O5S/c1-9-11(14(15)16)5-2-6-12(9)20(17,18)13-8-10-4-3-7-19-10/h2,5-6,10,13H,3-4,7-8H2,1H3/t10-/m0/s1
InChIKeyJOEVWMPTKXODPO-JTQLQIEISA-N
MW300.34 g/mol
LogP1.36
Rot. Bonds5

About 2-methyl-3-nitro-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide

2-methyl-3-nitro-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide (PubChem CID 35289468) has the molecular formula C12H16N2O5S and a molecular weight of 300.34 g/mol. Its IUPAC name is 2-methyl-3-nitro-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name2-methyl-3-nitro-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide
PubChem CID35289468
Molecular FormulaC12H16N2O5S
Molecular Weight300.34 g/mol
Exact Mass300.08
IUPAC Name2-methyl-3-nitro-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide
SMILESCc1c([N+](=O)[O-])cccc1S(=O)(=O)NC[C@@H]1CCCO1
InChIInChI=1S/C12H16N2O5S/c1-9-11(14(15)16)5-2-6-12(9)20(17,18)13-8-10-4-3-7-19-10/h2,5-6,10,13H,3-4,7-8H2,1H3/t10-/m0/s1
InChIKeyJOEVWMPTKXODPO-JTQLQIEISA-N
XLogP1.36
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 51.36
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-methyl-3-nitro-N-(oxolan-2-ylmethyl)aniline
CID 60721681
4-methyl-3-nitro-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide
CID 7427449
4-fluoro-3-methyl-5-nitro-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 115421786
N-[2-(cyclopropylamino)ethyl]-2-methyl-3-nitrobenzenesulfonamide
CID 62664979
3-amino-4-nitro-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 82854404
4-methoxy-2,3-dimethyl-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide
CID 95969874
2-fluoro-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide
CID 2123351
2,3,4,5-tetramethyl-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide
CID 51681797
N-(3-hydroxy-2,2-dimethylpropyl)-2-methyl-3-nitrobenzenesulfonamide
CID 115363056
N-(2-iodoethyl)-2-methyl-3-nitrobenzenesulfonamide
CID 106442109
2-methyl-3-nitro-N-[2-(propan-2-ylamino)ethyl]benzenesulfonamide
CID 62664964
2,3,4,5,6-pentamethyl-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 19682485

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-nitro-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide?
The IUPAC name of 2-methyl-3-nitro-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide (CID 35289468) is 2-methyl-3-nitro-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide.
What is the SMILES notation for 2-methyl-3-nitro-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide?
The canonical SMILES for 2-methyl-3-nitro-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide is Cc1c([N+](=O)[O-])cccc1S(=O)(=O)NC[C@@H]1CCCO1.
What is the InChIKey of 2-methyl-3-nitro-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide?
The InChIKey is JOEVWMPTKXODPO-JTQLQIEISA-N. The full InChI is InChI=1S/C12H16N2O5S/c1-9-11(14(15)16)5-2-6-12(9)20(17,18)13-8-10-4-3-7-19-10/h2,5-6,10,13H,3-4,7-8H2,1H3/t10-/m0/s1.
What are the key properties of 2-methyl-3-nitro-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide?
2-methyl-3-nitro-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide has a molecular weight of 300.34 g/mol, XLogP of 1.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-nitro-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 35289468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).