N-(4-ethylphenyl)methanesulfonamide;1-methoxy-2-(sulfinatoamino)ethane

C12H21N2O5S2- — CID 66768922

IUPACN-(4-ethylphenyl)methanesulfonamide;1-methoxy-2-(sulfinatoamino)ethane
SMILESCCc1ccc(NS(C)(=O)=O)cc1.COCCNS(=O)[O-]
InChIInChI=1S/C9H13NO2S.C3H9NO3S/c1-3-8-4-6-9(7-5-8)10-13(2,11)12;1-7-3-2-4-8(5)6/h4-7,10H,3H2,1-2H3;4H,2-3H2,1H3,(H,5,6)/p-1
InChIKeyQYJMDAYZFRKUPL-UHFFFAOYSA-M
MW337.44 g/mol
LogP0.64
Rot. Bonds7

About N-(4-ethylphenyl)methanesulfonamide;1-methoxy-2-(sulfinatoamino)ethane

N-(4-ethylphenyl)methanesulfonamide;1-methoxy-2-(sulfinatoamino)ethane (PubChem CID 66768922) has the molecular formula C12H21N2O5S2- and a molecular weight of 337.44 g/mol. Its IUPAC name is N-(4-ethylphenyl)methanesulfonamide;1-methoxy-2-(sulfinatoamino)ethane.

Molecular Properties

Compound NameN-(4-ethylphenyl)methanesulfonamide;1-methoxy-2-(sulfinatoamino)ethane
PubChem CID66768922
Molecular FormulaC12H21N2O5S2-
Molecular Weight337.44 g/mol
Exact Mass337.09
IUPAC NameN-(4-ethylphenyl)methanesulfonamide;1-methoxy-2-(sulfinatoamino)ethane
SMILESCCc1ccc(NS(C)(=O)=O)cc1.COCCNS(=O)[O-]
InChIInChI=1S/C9H13NO2S.C3H9NO3S/c1-3-8-4-6-9(7-5-8)10-13(2,11)12;1-7-3-2-4-8(5)6/h4-7,10H,3H2,1-2H3;4H,2-3H2,1H3,(H,5,6)/p-1
InChIKeyQYJMDAYZFRKUPL-UHFFFAOYSA-M
XLogP0.64
TPSA107.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.44
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

1-[2-[2-[4-(methanesulfonamido)phenoxy]ethyl-methylamino]ethyl]-4-[(sulfinatoamino)methyl]benzene
CID 169226968
N-[4-(aminomethyl)phenyl]methanesulfonamide;ethane
CID 142116771
N-(4-ethylphenyl)ethanesulfonamide
CID 896511
1-ethyl-4-(2-methylpropyl)benzene;N-(4-ethylphenyl)methanesulfonamide;(4-ethylphenyl) trifluoromethanesulfonate;1-oxo-1-(sulfinatoamino)ethane;(sulfinatoamino)methane
CID 158476515
[1-[4-(methanesulfonamido)phenyl]-1-oxopropan-2-yl] 4-ethylbenzoate
CID 18171311
N-ethyl-2-[4-(methanesulfonamido)phenyl]acetamide
CID 60747826
N-[4-(methylaminomethyl)phenyl]methanesulfonamide
CID 23545958
methyl 4-[(4-ethylphenyl)sulfamoyl]benzoate
CID 26487109
N-[5-(2-methoxyethylamino)-2-pyridinyl]methanesulfonamide
CID 113025091
4-ethyl-N-[4-[4-[(4-ethylphenyl)sulfonylamino]phenoxy]phenyl]benzenesulfonamide
CID 25047818
N-[4-[2-[2-(4-nitrophenyl)ethylamino]ethoxy]phenyl]methanesulfonamide
CID 57203942
1-[4-(methanesulfonamido)phenyl]-N-(3-methoxypropyl)cyclobutane-1-carboxamide
CID 50827021

Frequently Asked Questions

What is the IUPAC name of N-(4-ethylphenyl)methanesulfonamide;1-methoxy-2-(sulfinatoamino)ethane?
The IUPAC name of N-(4-ethylphenyl)methanesulfonamide;1-methoxy-2-(sulfinatoamino)ethane (CID 66768922) is N-(4-ethylphenyl)methanesulfonamide;1-methoxy-2-(sulfinatoamino)ethane.
What is the SMILES notation for N-(4-ethylphenyl)methanesulfonamide;1-methoxy-2-(sulfinatoamino)ethane?
The canonical SMILES for N-(4-ethylphenyl)methanesulfonamide;1-methoxy-2-(sulfinatoamino)ethane is CCc1ccc(NS(C)(=O)=O)cc1.COCCNS(=O)[O-].
What is the InChIKey of N-(4-ethylphenyl)methanesulfonamide;1-methoxy-2-(sulfinatoamino)ethane?
The InChIKey is QYJMDAYZFRKUPL-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H13NO2S.C3H9NO3S/c1-3-8-4-6-9(7-5-8)10-13(2,11)12;1-7-3-2-4-8(5)6/h4-7,10H,3H2,1-2H3;4H,2-3H2,1H3,(H,5,6)/p-1.
What are the key properties of N-(4-ethylphenyl)methanesulfonamide;1-methoxy-2-(sulfinatoamino)ethane?
N-(4-ethylphenyl)methanesulfonamide;1-methoxy-2-(sulfinatoamino)ethane has a molecular weight of 337.44 g/mol, XLogP of 0.64, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethylphenyl)methanesulfonamide;1-methoxy-2-(sulfinatoamino)ethane is sourced from PubChem (CID 66768922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).