2-methyl-5-nitro-N-[2-[(2S)-oxolan-2-yl]ethyl]benzenesulfonamide

C13H18N2O5S — CID 31811302

IUPAC2-methyl-5-nitro-N-[2-[(2S)-oxolan-2-yl]ethyl]benzenesulfonamide
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)NCC[C@@H]1CCCO1
InChIInChI=1S/C13H18N2O5S/c1-10-4-5-11(15(16)17)9-13(10)21(18,19)14-7-6-12-3-2-8-20-12/h4-5,9,12,14H,2-3,6-8H2,1H3/t12-/m0/s1
InChIKeyNOUVPXLCGOQCMM-LBPRGKRZSA-N
MW314.36 g/mol
LogP1.75
Rot. Bonds6

About 2-methyl-5-nitro-N-[2-[(2S)-oxolan-2-yl]ethyl]benzenesulfonamide

2-methyl-5-nitro-N-[2-[(2S)-oxolan-2-yl]ethyl]benzenesulfonamide (PubChem CID 31811302) has the molecular formula C13H18N2O5S and a molecular weight of 314.36 g/mol. Its IUPAC name is 2-methyl-5-nitro-N-[2-[(2S)-oxolan-2-yl]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name2-methyl-5-nitro-N-[2-[(2S)-oxolan-2-yl]ethyl]benzenesulfonamide
PubChem CID31811302
Molecular FormulaC13H18N2O5S
Molecular Weight314.36 g/mol
Exact Mass314.09
IUPAC Name2-methyl-5-nitro-N-[2-[(2S)-oxolan-2-yl]ethyl]benzenesulfonamide
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)NCC[C@@H]1CCCO1
InChIInChI=1S/C13H18N2O5S/c1-10-4-5-11(15(16)17)9-13(10)21(18,19)14-7-6-12-3-2-8-20-12/h4-5,9,12,14H,2-3,6-8H2,1H3/t12-/m0/s1
InChIKeyNOUVPXLCGOQCMM-LBPRGKRZSA-N
XLogP1.75
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 51.75
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

N-[4-methyl-3-[2-(oxolan-2-yl)ethylsulfamoyl]phenyl]acetamide
CID 51076373
4-amino-2-methyl-N-[2-(oxolan-2-yl)ethyl]benzenesulfonamide
CID 61127442
5-nitro-2-[2-(oxolan-2-yl)ethylamino]benzonitrile
CID 51076332
3-amino-4-nitro-N-[2-(oxolan-2-yl)ethyl]benzenesulfonamide
CID 82846881
5-nitro-2-[2-(oxolan-2-yl)ethoxy]benzenesulfonamide
CID 65162906
2-bromo-4-nitro-N-[2-(oxan-2-yl)ethyl]aniline
CID 103990617
N-[3-(ethylsulfonylamino)propyl]-2-methyl-5-nitrobenzenesulfonamide
CID 49459735
4-cyano-2-methyl-N-[2-(oxan-2-yl)ethyl]benzenesulfonamide
CID 103990968
2-amino-N-[2-(oxolan-2-yl)ethyl]benzenesulfonamide
CID 61125684
2-bromo-N-[2-(oxolan-2-yl)ethyl]benzenesulfonamide
CID 51076370
4-methyl-2-nitro-N-[2-(oxolan-2-yl)ethyl]aniline
CID 54916885
2,5-dibromo-4-methyl-N-[2-(oxan-2-yl)ethyl]benzenesulfonamide
CID 103990940

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-nitro-N-[2-[(2S)-oxolan-2-yl]ethyl]benzenesulfonamide?
The IUPAC name of 2-methyl-5-nitro-N-[2-[(2S)-oxolan-2-yl]ethyl]benzenesulfonamide (CID 31811302) is 2-methyl-5-nitro-N-[2-[(2S)-oxolan-2-yl]ethyl]benzenesulfonamide.
What is the SMILES notation for 2-methyl-5-nitro-N-[2-[(2S)-oxolan-2-yl]ethyl]benzenesulfonamide?
The canonical SMILES for 2-methyl-5-nitro-N-[2-[(2S)-oxolan-2-yl]ethyl]benzenesulfonamide is Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)NCC[C@@H]1CCCO1.
What is the InChIKey of 2-methyl-5-nitro-N-[2-[(2S)-oxolan-2-yl]ethyl]benzenesulfonamide?
The InChIKey is NOUVPXLCGOQCMM-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H18N2O5S/c1-10-4-5-11(15(16)17)9-13(10)21(18,19)14-7-6-12-3-2-8-20-12/h4-5,9,12,14H,2-3,6-8H2,1H3/t12-/m0/s1.
What are the key properties of 2-methyl-5-nitro-N-[2-[(2S)-oxolan-2-yl]ethyl]benzenesulfonamide?
2-methyl-5-nitro-N-[2-[(2S)-oxolan-2-yl]ethyl]benzenesulfonamide has a molecular weight of 314.36 g/mol, XLogP of 1.75, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-nitro-N-[2-[(2S)-oxolan-2-yl]ethyl]benzenesulfonamide is sourced from PubChem (CID 31811302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).