N-[(4-tert-butylphenyl)methyl]-1-oxidopyridin-1-ium-3-sulfonamide

C16H20N2O3S — CID 154584822

IUPACN-[(4-tert-butylphenyl)methyl]-1-oxidopyridin-1-ium-3-sulfonamide
SMILESCC(C)(C)c1ccc(CNS(=O)(=O)c2ccc[n+]([O-])c2)cc1
InChIInChI=1S/C16H20N2O3S/c1-16(2,3)14-8-6-13(7-9-14)11-17-22(20,21)15-5-4-10-18(19)12-15/h4-10,12,17H,11H2,1-3H3
InChIKeyLUINAOSUESJCAY-UHFFFAOYSA-N
MW320.41 g/mol
LogP2.10
Rot. Bonds4

About N-[(4-tert-butylphenyl)methyl]-1-oxidopyridin-1-ium-3-sulfonamide

N-[(4-tert-butylphenyl)methyl]-1-oxidopyridin-1-ium-3-sulfonamide (PubChem CID 154584822) has the molecular formula C16H20N2O3S and a molecular weight of 320.41 g/mol. Its IUPAC name is N-[(4-tert-butylphenyl)methyl]-1-oxidopyridin-1-ium-3-sulfonamide.

Molecular Properties

Compound NameN-[(4-tert-butylphenyl)methyl]-1-oxidopyridin-1-ium-3-sulfonamide
PubChem CID154584822
Molecular FormulaC16H20N2O3S
Molecular Weight320.41 g/mol
Exact Mass320.12
IUPAC NameN-[(4-tert-butylphenyl)methyl]-1-oxidopyridin-1-ium-3-sulfonamide
SMILESCC(C)(C)c1ccc(CNS(=O)(=O)c2ccc[n+]([O-])c2)cc1
InChIInChI=1S/C16H20N2O3S/c1-16(2,3)14-8-6-13(7-9-14)11-17-22(20,21)15-5-4-10-18(19)12-15/h4-10,12,17H,11H2,1-3H3
InChIKeyLUINAOSUESJCAY-UHFFFAOYSA-N
XLogP2.10
TPSA73.11 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-amino-N-[(4-tert-butylphenyl)methyl]benzenesulfonamide
CID 9150177
N-[(4-tert-butylphenyl)methyl]naphthalene-2-sulfonamide
CID 3780847
4-[[(4-tert-butylphenyl)sulfonylamino]methyl]-N-methoxybenzamide
CID 17439202
4-tert-butyl-N-ethylbenzenesulfonamide
CID 846956
4-[[(4-tert-butylphenyl)sulfonylamino]methyl]-N-(furan-2-ylmethyl)benzamide
CID 1300203
5-amino-N-[(4-tert-butylphenyl)methyl]naphthalene-1-sulfonamide
CID 69050845
4-[[(4-tert-butylphenyl)sulfonylamino]methyl]-N-(5-chloro-3-pyridinyl)benzamide
CID 50913581
4-(bromomethyl)-N-[(4-ethylphenyl)methyl]benzenesulfonamide
CID 106900636
4-tert-butyl-N-[[4-[(3R,5R)-3,5-dimethylpiperidine-1-carbonyl]phenyl]methyl]benzenesulfonamide
CID 42452992
4-tert-butyl-N-[(6-methyl-2-pyridinyl)methyl]benzenesulfonamide
CID 139174842
N-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)benzenesulfonamide
CID 3703506
N-[2-(4-tert-butylphenyl)ethyl]-4-methylbenzenesulfonamide
CID 171485871

Frequently Asked Questions

What is the IUPAC name of N-[(4-tert-butylphenyl)methyl]-1-oxidopyridin-1-ium-3-sulfonamide?
The IUPAC name of N-[(4-tert-butylphenyl)methyl]-1-oxidopyridin-1-ium-3-sulfonamide (CID 154584822) is N-[(4-tert-butylphenyl)methyl]-1-oxidopyridin-1-ium-3-sulfonamide.
What is the SMILES notation for N-[(4-tert-butylphenyl)methyl]-1-oxidopyridin-1-ium-3-sulfonamide?
The canonical SMILES for N-[(4-tert-butylphenyl)methyl]-1-oxidopyridin-1-ium-3-sulfonamide is CC(C)(C)c1ccc(CNS(=O)(=O)c2ccc[n+]([O-])c2)cc1.
What is the InChIKey of N-[(4-tert-butylphenyl)methyl]-1-oxidopyridin-1-ium-3-sulfonamide?
The InChIKey is LUINAOSUESJCAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3S/c1-16(2,3)14-8-6-13(7-9-14)11-17-22(20,21)15-5-4-10-18(19)12-15/h4-10,12,17H,11H2,1-3H3.
What are the key properties of N-[(4-tert-butylphenyl)methyl]-1-oxidopyridin-1-ium-3-sulfonamide?
N-[(4-tert-butylphenyl)methyl]-1-oxidopyridin-1-ium-3-sulfonamide has a molecular weight of 320.41 g/mol, XLogP of 2.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-tert-butylphenyl)methyl]-1-oxidopyridin-1-ium-3-sulfonamide is sourced from PubChem (CID 154584822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).