N-methyl-1-[methyl-(4-methylphenyl)sulfonylamino]methanamine oxide

C10H16N2O3S — CID 163689251

IUPACN-methyl-1-[methyl-(4-methylphenyl)sulfonylamino]methanamine oxide
SMILESCc1ccc(S(=O)(=O)N(C)C[NH+](C)[O-])cc1
InChIInChI=1S/C10H16N2O3S/c1-9-4-6-10(7-5-9)16(14,15)12(3)8-11(2)13/h4-7,11H,8H2,1-3H3
InChIKeyJRNGQCMBZDWITB-UHFFFAOYSA-N
MW244.32 g/mol
LogP-0.41
Rot. Bonds4

About N-methyl-1-[methyl-(4-methylphenyl)sulfonylamino]methanamine oxide

N-methyl-1-[methyl-(4-methylphenyl)sulfonylamino]methanamine oxide (PubChem CID 163689251) has the molecular formula C10H16N2O3S and a molecular weight of 244.32 g/mol. Its IUPAC name is N-methyl-1-[methyl-(4-methylphenyl)sulfonylamino]methanamine oxide.

Molecular Properties

Compound NameN-methyl-1-[methyl-(4-methylphenyl)sulfonylamino]methanamine oxide
PubChem CID163689251
Molecular FormulaC10H16N2O3S
Molecular Weight244.32 g/mol
Exact Mass244.09
IUPAC NameN-methyl-1-[methyl-(4-methylphenyl)sulfonylamino]methanamine oxide
SMILESCc1ccc(S(=O)(=O)N(C)C[NH+](C)[O-])cc1
InChIInChI=1S/C10H16N2O3S/c1-9-4-6-10(7-5-9)16(14,15)12(3)8-11(2)13/h4-7,11H,8H2,1-3H3
InChIKeyJRNGQCMBZDWITB-UHFFFAOYSA-N
XLogP-0.41
TPSA64.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.32
LogP ≤ 5-0.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N,4-dimethyl-N-[2-[2-[methyl-(4-methylphenyl)sulfonylamino]ethyl-(4-methylphenyl)sulfonylamino]ethyl]benzenesulfonamide
CID 11767132
N-(2-aminoethyl)-N,4-dimethylbenzenesulfonamide
CID 10376490
N-(3-hydroxypropyl)-N,4-dimethylbenzenesulfonamide
CID 11287998
N-[[[dimethyl-[[methyl-(4-methylphenyl)sulfonylamino]methyl]silyl]oxy-dimethylsilyl]methyl]-N,4-dimethylbenzenesulfonamide
CID 164683181
N-(2-bromoprop-2-enyl)-N,4-dimethylbenzenesulfonamide
CID 121219829
N,4-dimethyl-N-[[(2S)-oxiran-2-yl]methyl]benzenesulfonamide
CID 51673993
N,4-dimethyl-N-(4-methylphenyl)benzenesulfonamide
CID 800890
N-(2-hydrazinyl-2-oxoethyl)-N,4-dimethylbenzenesulfonamide
CID 2302661
N-[1-(aminomethyl)cyclopentyl]-N,4-dimethylbenzenesulfonamide
CID 62008627
4-methyl-N,N-bis(sulfanylmethyl)benzenesulfonamide
CID 122393288
N-[(2-ethoxyphenyl)methyl]-N,4-dimethylbenzenesulfonamide
CID 26003303
N-(3-amino-4-methylpentyl)-N,4-dimethylbenzenesulfonamide;hydrochloride
CID 119991959

Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[methyl-(4-methylphenyl)sulfonylamino]methanamine oxide?
The IUPAC name of N-methyl-1-[methyl-(4-methylphenyl)sulfonylamino]methanamine oxide (CID 163689251) is N-methyl-1-[methyl-(4-methylphenyl)sulfonylamino]methanamine oxide.
What is the SMILES notation for N-methyl-1-[methyl-(4-methylphenyl)sulfonylamino]methanamine oxide?
The canonical SMILES for N-methyl-1-[methyl-(4-methylphenyl)sulfonylamino]methanamine oxide is Cc1ccc(S(=O)(=O)N(C)C[NH+](C)[O-])cc1.
What is the InChIKey of N-methyl-1-[methyl-(4-methylphenyl)sulfonylamino]methanamine oxide?
The InChIKey is JRNGQCMBZDWITB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O3S/c1-9-4-6-10(7-5-9)16(14,15)12(3)8-11(2)13/h4-7,11H,8H2,1-3H3.
What are the key properties of N-methyl-1-[methyl-(4-methylphenyl)sulfonylamino]methanamine oxide?
N-methyl-1-[methyl-(4-methylphenyl)sulfonylamino]methanamine oxide has a molecular weight of 244.32 g/mol, XLogP of -0.41, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[methyl-(4-methylphenyl)sulfonylamino]methanamine oxide is sourced from PubChem (CID 163689251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).