1-amino-N-(4-methoxyphenyl)-4,6-dimethylpyridin-1-ium-3-sulfonamide

C14H18N3O3S+ — CID 102506396

IUPAC1-amino-N-(4-methoxyphenyl)-4,6-dimethylpyridin-1-ium-3-sulfonamide
SMILESCOc1ccc(NS(=O)(=O)c2c[n+](N)c(C)cc2C)cc1
InChIInChI=1S/C14H18N3O3S/c1-10-8-11(2)17(15)9-14(10)21(18,19)16-12-4-6-13(20-3)7-5-12/h4-9,16H,15H2,1-3H3/q+1
InChIKeyODNIOBKEDSKFOI-UHFFFAOYSA-N
MW308.38 g/mol
LogP1.11
Rot. Bonds4

About 1-amino-N-(4-methoxyphenyl)-4,6-dimethylpyridin-1-ium-3-sulfonamide

1-amino-N-(4-methoxyphenyl)-4,6-dimethylpyridin-1-ium-3-sulfonamide (PubChem CID 102506396) has the molecular formula C14H18N3O3S+ and a molecular weight of 308.38 g/mol. Its IUPAC name is 1-amino-N-(4-methoxyphenyl)-4,6-dimethylpyridin-1-ium-3-sulfonamide.

Molecular Properties

Compound Name1-amino-N-(4-methoxyphenyl)-4,6-dimethylpyridin-1-ium-3-sulfonamide
PubChem CID102506396
Molecular FormulaC14H18N3O3S+
Molecular Weight308.38 g/mol
Exact Mass308.11
IUPAC Name1-amino-N-(4-methoxyphenyl)-4,6-dimethylpyridin-1-ium-3-sulfonamide
SMILESCOc1ccc(NS(=O)(=O)c2c[n+](N)c(C)cc2C)cc1
InChIInChI=1S/C14H18N3O3S/c1-10-8-11(2)17(15)9-14(10)21(18,19)16-12-4-6-13(20-3)7-5-12/h4-9,16H,15H2,1-3H3/q+1
InChIKeyODNIOBKEDSKFOI-UHFFFAOYSA-N
XLogP1.11
TPSA85.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(4-methoxyphenyl)-1,4,6-trimethylpyridin-1-ium-3-sulfonamide
CID 102506391
5-amino-4-bromo-N-(4-methoxyphenyl)-2-methylbenzenesulfonamide
CID 114624857
N-(4-methoxyphenyl)-7-methyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 110758941
[4-[(4-methoxy-2-methylphenyl)sulfonylamino]phenyl]urea
CID 47062796
5-(aminomethyl)-N-(4-methoxyphenyl)-2-methylbenzenesulfonamide
CID 28717561
N-(4-methoxyphenyl)-1,3,6-trimethyl-2-oxobenzimidazole-5-sulfonamide
CID 53092083
2,4-dimethoxy-N-(4-methoxyphenyl)benzenesulfonamide
CID 22774026
N-(3-amino-4-methylphenyl)-4-methoxy-2-methylbenzenesulfonamide
CID 39439925
2,5-dichloro-4-methoxy-N-(4-methoxyphenyl)benzenesulfonamide
CID 138042252
2-chloro-N-(4-methoxyphenyl)-4-methylbenzenesulfonamide
CID 32672944
2,4,5-trimethyl-N-[4-[4-[(2,4,5-trimethylphenyl)sulfonylamino]phenoxy]phenyl]benzenesulfonamide
CID 25046641
N-(3,4-dimethylphenyl)-2,4-dimethoxybenzenesulfonamide
CID 19683549

Frequently Asked Questions

What is the IUPAC name of 1-amino-N-(4-methoxyphenyl)-4,6-dimethylpyridin-1-ium-3-sulfonamide?
The IUPAC name of 1-amino-N-(4-methoxyphenyl)-4,6-dimethylpyridin-1-ium-3-sulfonamide (CID 102506396) is 1-amino-N-(4-methoxyphenyl)-4,6-dimethylpyridin-1-ium-3-sulfonamide.
What is the SMILES notation for 1-amino-N-(4-methoxyphenyl)-4,6-dimethylpyridin-1-ium-3-sulfonamide?
The canonical SMILES for 1-amino-N-(4-methoxyphenyl)-4,6-dimethylpyridin-1-ium-3-sulfonamide is COc1ccc(NS(=O)(=O)c2c[n+](N)c(C)cc2C)cc1.
What is the InChIKey of 1-amino-N-(4-methoxyphenyl)-4,6-dimethylpyridin-1-ium-3-sulfonamide?
The InChIKey is ODNIOBKEDSKFOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N3O3S/c1-10-8-11(2)17(15)9-14(10)21(18,19)16-12-4-6-13(20-3)7-5-12/h4-9,16H,15H2,1-3H3/q+1.
What are the key properties of 1-amino-N-(4-methoxyphenyl)-4,6-dimethylpyridin-1-ium-3-sulfonamide?
1-amino-N-(4-methoxyphenyl)-4,6-dimethylpyridin-1-ium-3-sulfonamide has a molecular weight of 308.38 g/mol, XLogP of 1.11, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-N-(4-methoxyphenyl)-4,6-dimethylpyridin-1-ium-3-sulfonamide is sourced from PubChem (CID 102506396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).