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

C12H16N2O5S — CID 7427449

IUPAC4-methyl-3-nitro-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1[N+](=O)[O-]
InChIInChI=1S/C12H16N2O5S/c1-9-4-5-11(7-12(9)14(15)16)20(17,18)13-8-10-3-2-6-19-10/h4-5,7,10,13H,2-3,6,8H2,1H3/t10-/m1/s1
InChIKeyUDZLBCMRGAVVSB-SNVBAGLBSA-N
MW300.34 g/mol
LogP1.36
Rot. Bonds5

About 4-methyl-3-nitro-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide

4-methyl-3-nitro-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide (PubChem CID 7427449) has the molecular formula C12H16N2O5S and a molecular weight of 300.34 g/mol. Its IUPAC name is 4-methyl-3-nitro-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-3-nitro-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide
PubChem CID7427449
Molecular FormulaC12H16N2O5S
Molecular Weight300.34 g/mol
Exact Mass300.08
IUPAC Name4-methyl-3-nitro-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1[N+](=O)[O-]
InChIInChI=1S/C12H16N2O5S/c1-9-4-5-11(7-12(9)14(15)16)20(17,18)13-8-10-3-2-6-19-10/h4-5,7,10,13H,2-3,6,8H2,1H3/t10-/m1/s1
InChIKeyUDZLBCMRGAVVSB-SNVBAGLBSA-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

4-fluoro-3-methyl-5-nitro-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 115421786
3-amino-4-nitro-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 82854404
2-methyl-3-nitro-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide
CID 35289468
2-methyl-5-(oxolan-2-ylmethylsulfamoyl)benzoic acid
CID 43081600
N-[(3-hydroxycyclopentyl)methyl]-4-methyl-3-nitrobenzenesulfonamide
CID 103270306
2-methyl-5-(oxolan-2-ylmethylsulfamoyl)benzamide
CID 2987091
N,2-dimethyl-5-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzamide
CID 7477477
3-amino-4-nitro-N-[2-(oxolan-2-yl)ethyl]benzenesulfonamide
CID 82846881
4-tert-butyl-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide
CID 836688
N-(oxolan-2-ylmethyl)-3-[3-(oxolan-2-ylmethylsulfamoyl)phenyl]sulfonylbenzenesulfonamide
CID 20967101
4-chloro-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide
CID 767831
4-methylsulfanyl-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide
CID 2225767

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-nitro-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide?
The IUPAC name of 4-methyl-3-nitro-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide (CID 7427449) is 4-methyl-3-nitro-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide.
What is the SMILES notation for 4-methyl-3-nitro-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide?
The canonical SMILES for 4-methyl-3-nitro-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide is Cc1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1[N+](=O)[O-].
What is the InChIKey of 4-methyl-3-nitro-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide?
The InChIKey is UDZLBCMRGAVVSB-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H16N2O5S/c1-9-4-5-11(7-12(9)14(15)16)20(17,18)13-8-10-3-2-6-19-10/h4-5,7,10,13H,2-3,6,8H2,1H3/t10-/m1/s1.
What are the key properties of 4-methyl-3-nitro-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide?
4-methyl-3-nitro-N-[[(2R)-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 4-methyl-3-nitro-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 7427449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).