N-(2,2-dimethoxyethyl)-1-(2-nitrophenyl)methanesulfonamide

C11H16N2O6S — CID 62967512

IUPACN-(2,2-dimethoxyethyl)-1-(2-nitrophenyl)methanesulfonamide
SMILESCOC(CNS(=O)(=O)Cc1ccccc1[N+](=O)[O-])OC
InChIInChI=1S/C11H16N2O6S/c1-18-11(19-2)7-12-20(16,17)8-9-5-3-4-6-10(9)13(14)15/h3-6,11-12H,7-8H2,1-2H3
InChIKeyLPSGZJGHEJDSMS-UHFFFAOYSA-N
MW304.32 g/mol
LogP0.63
Rot. Bonds8

About N-(2,2-dimethoxyethyl)-1-(2-nitrophenyl)methanesulfonamide

N-(2,2-dimethoxyethyl)-1-(2-nitrophenyl)methanesulfonamide (PubChem CID 62967512) has the molecular formula C11H16N2O6S and a molecular weight of 304.32 g/mol. Its IUPAC name is N-(2,2-dimethoxyethyl)-1-(2-nitrophenyl)methanesulfonamide.

Molecular Properties

Compound NameN-(2,2-dimethoxyethyl)-1-(2-nitrophenyl)methanesulfonamide
PubChem CID62967512
Molecular FormulaC11H16N2O6S
Molecular Weight304.32 g/mol
Exact Mass304.07
IUPAC NameN-(2,2-dimethoxyethyl)-1-(2-nitrophenyl)methanesulfonamide
SMILESCOC(CNS(=O)(=O)Cc1ccccc1[N+](=O)[O-])OC
InChIInChI=1S/C11H16N2O6S/c1-18-11(19-2)7-12-20(16,17)8-9-5-3-4-6-10(9)13(14)15/h3-6,11-12H,7-8H2,1-2H3
InChIKeyLPSGZJGHEJDSMS-UHFFFAOYSA-N
XLogP0.63
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.32
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(2-methylpropoxy)-1-(2-nitrophenyl)methanesulfonamide
CID 82715134
1-(2,2-dimethoxyethyl)-2-nitrobenzene
CID 10330783
N-(2,2-dimethoxyethyl)-2-methyl-6-nitrobenzenesulfonamide
CID 62969091
N-[2-(ethylamino)ethyl]-1-(2-nitrophenyl)methanesulfonamide
CID 62664934
N-[2-(dimethylamino)ethyl]-1-(2-nitrophenyl)methanesulfonamide
CID 133061058
1-(2-nitrophenyl)-N-(2,2,2-trifluoroethyl)methanesulfonamide
CID 3734550
N-(2-amino-2-ethylbutyl)-1-(2-nitrophenyl)methanesulfonamide
CID 115305942
2-[(2-nitrophenyl)methylsulfonylamino]acetamide
CID 64591767
N-(1,3-dihydroxypropan-2-yl)-1-(2-nitrophenyl)methanesulfonamide
CID 65314292
4-[(2-nitrophenyl)methylsulfonylamino]butanoic acid
CID 62021246
N-but-3-en-2-yl-1-(2-nitrophenyl)methanesulfonamide
CID 75506109
N-(2-cyanoethyl)-1-(2-nitrophenyl)methanesulfonamide
CID 55102339

Frequently Asked Questions

What is the IUPAC name of N-(2,2-dimethoxyethyl)-1-(2-nitrophenyl)methanesulfonamide?
The IUPAC name of N-(2,2-dimethoxyethyl)-1-(2-nitrophenyl)methanesulfonamide (CID 62967512) is N-(2,2-dimethoxyethyl)-1-(2-nitrophenyl)methanesulfonamide.
What is the SMILES notation for N-(2,2-dimethoxyethyl)-1-(2-nitrophenyl)methanesulfonamide?
The canonical SMILES for N-(2,2-dimethoxyethyl)-1-(2-nitrophenyl)methanesulfonamide is COC(CNS(=O)(=O)Cc1ccccc1[N+](=O)[O-])OC.
What is the InChIKey of N-(2,2-dimethoxyethyl)-1-(2-nitrophenyl)methanesulfonamide?
The InChIKey is LPSGZJGHEJDSMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O6S/c1-18-11(19-2)7-12-20(16,17)8-9-5-3-4-6-10(9)13(14)15/h3-6,11-12H,7-8H2,1-2H3.
What are the key properties of N-(2,2-dimethoxyethyl)-1-(2-nitrophenyl)methanesulfonamide?
N-(2,2-dimethoxyethyl)-1-(2-nitrophenyl)methanesulfonamide has a molecular weight of 304.32 g/mol, XLogP of 0.63, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dimethoxyethyl)-1-(2-nitrophenyl)methanesulfonamide is sourced from PubChem (CID 62967512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).