[3-(methanesulfonamidomethyl)phenyl]-methyl-oxoazanium

C9H13N2O3S+ — CID 123326478

IUPAC[3-(methanesulfonamidomethyl)phenyl]-methyl-oxoazanium
SMILESC[N+](=O)c1cccc(CNS(C)(=O)=O)c1
InChIInChI=1S/C9H13N2O3S/c1-11(12)9-5-3-4-8(6-9)7-10-15(2,13)14/h3-6,10H,7H2,1-2H3/q+1
InChIKeyFSNSXFKOKJFSML-UHFFFAOYSA-N
MW229.28 g/mol
LogP0.78
Rot. Bonds4

About [3-(methanesulfonamidomethyl)phenyl]-methyl-oxoazanium

[3-(methanesulfonamidomethyl)phenyl]-methyl-oxoazanium (PubChem CID 123326478) has the molecular formula C9H13N2O3S+ and a molecular weight of 229.28 g/mol. Its IUPAC name is [3-(methanesulfonamidomethyl)phenyl]-methyl-oxoazanium.

Molecular Properties

Compound Name[3-(methanesulfonamidomethyl)phenyl]-methyl-oxoazanium
PubChem CID123326478
Molecular FormulaC9H13N2O3S+
Molecular Weight229.28 g/mol
Exact Mass229.06
IUPAC Name[3-(methanesulfonamidomethyl)phenyl]-methyl-oxoazanium
SMILESC[N+](=O)c1cccc(CNS(C)(=O)=O)c1
InChIInChI=1S/C9H13N2O3S/c1-11(12)9-5-3-4-8(6-9)7-10-15(2,13)14/h3-6,10H,7H2,1-2H3/q+1
InChIKeyFSNSXFKOKJFSML-UHFFFAOYSA-N
XLogP0.78
TPSA66.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-[(3-nitrophenyl)methyl]methanesulfonamide
CID 47454245
N-[(3-nitrosophenyl)methyl]methanesulfonamide
CID 123247228
CID 70601747
CID 70601747
1-[3-(methanesulfonamidomethyl)phenyl]-N-methylmethanesulfonamide
CID 49245759
molecular hydrogen;N-[(3-propan-2-ylphenyl)methyl]methanesulfonamide
CID 142425737
N-[(3-nitrophenyl)methylsulfamoyl]ethanamine
CID 59372566
N-methyl-1-(3-nitrophenyl)methanamine;hydrochloride
CID 522947
[3-[[3-(benzylsulfamoyl)benzoyl]amino]phenyl]-methyl-oxoazanium
CID 170977181
5-methyl-N-[(3-nitrophenyl)methyl]-1H-pyrazole-4-sulfonamide
CID 62505948
2-methoxy-N-[(3-nitrophenyl)methyl]benzenesulfonamide
CID 86854873
N-[[3-(cyclohexyloxymethyl)phenyl]methyl]methanesulfonamide
CID 56787557
N-[3-(methanesulfonamidomethyl)phenyl]cyclopropanecarboxamide
CID 47134978

Frequently Asked Questions

What is the IUPAC name of [3-(methanesulfonamidomethyl)phenyl]-methyl-oxoazanium?
The IUPAC name of [3-(methanesulfonamidomethyl)phenyl]-methyl-oxoazanium (CID 123326478) is [3-(methanesulfonamidomethyl)phenyl]-methyl-oxoazanium.
What is the SMILES notation for [3-(methanesulfonamidomethyl)phenyl]-methyl-oxoazanium?
The canonical SMILES for [3-(methanesulfonamidomethyl)phenyl]-methyl-oxoazanium is C[N+](=O)c1cccc(CNS(C)(=O)=O)c1.
What is the InChIKey of [3-(methanesulfonamidomethyl)phenyl]-methyl-oxoazanium?
The InChIKey is FSNSXFKOKJFSML-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N2O3S/c1-11(12)9-5-3-4-8(6-9)7-10-15(2,13)14/h3-6,10H,7H2,1-2H3/q+1.
What are the key properties of [3-(methanesulfonamidomethyl)phenyl]-methyl-oxoazanium?
[3-(methanesulfonamidomethyl)phenyl]-methyl-oxoazanium has a molecular weight of 229.28 g/mol, XLogP of 0.78, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(methanesulfonamidomethyl)phenyl]-methyl-oxoazanium is sourced from PubChem (CID 123326478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).