dimethyl-[(3-methyl-4-methylsulfonylanilino)-(4-methyl-2-oxo-1H-pyridin-3-yl)methylidene]azanium

C17H22N3O3S+ — CID 123747377

IUPACdimethyl-[(3-methyl-4-methylsulfonylanilino)-(4-methyl-2-oxo-1H-pyridin-3-yl)methylidene]azanium
SMILESCc1cc(NC(c2c(C)cc[nH]c2=O)=[N+](C)C)ccc1S(C)(=O)=O
InChIInChI=1S/C17H21N3O3S/c1-11-8-9-18-17(21)15(11)16(20(3)4)19-13-6-7-14(12(2)10-13)24(5,22)23/h6-10H,1-5H3,(H,18,19,21)/p+1
InChIKeyBTVYMYYLMBYCDE-UHFFFAOYSA-O
MW348.45 g/mol
LogP1.53
Rot. Bonds3

About dimethyl-[(3-methyl-4-methylsulfonylanilino)-(4-methyl-2-oxo-1H-pyridin-3-yl)methylidene]azanium

dimethyl-[(3-methyl-4-methylsulfonylanilino)-(4-methyl-2-oxo-1H-pyridin-3-yl)methylidene]azanium (PubChem CID 123747377) has the molecular formula C17H22N3O3S+ and a molecular weight of 348.45 g/mol. Its IUPAC name is dimethyl-[(3-methyl-4-methylsulfonylanilino)-(4-methyl-2-oxo-1H-pyridin-3-yl)methylidene]azanium.

Molecular Properties

Compound Namedimethyl-[(3-methyl-4-methylsulfonylanilino)-(4-methyl-2-oxo-1H-pyridin-3-yl)methylidene]azanium
PubChem CID123747377
Molecular FormulaC17H22N3O3S+
Molecular Weight348.45 g/mol
Exact Mass348.14
IUPAC Namedimethyl-[(3-methyl-4-methylsulfonylanilino)-(4-methyl-2-oxo-1H-pyridin-3-yl)methylidene]azanium
SMILESCc1cc(NC(c2c(C)cc[nH]c2=O)=[N+](C)C)ccc1S(C)(=O)=O
InChIInChI=1S/C17H21N3O3S/c1-11-8-9-18-17(21)15(11)16(20(3)4)19-13-6-7-14(12(2)10-13)24(5,22)23/h6-10H,1-5H3,(H,18,19,21)/p+1
InChIKeyBTVYMYYLMBYCDE-UHFFFAOYSA-O
XLogP1.53
TPSA82.04 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl-[(3-methyl-4-methylsulfonylanilino)-(4-methyl-2-oxo-1H-pyridin-3-yl)methylidene]azanium?
The IUPAC name of dimethyl-[(3-methyl-4-methylsulfonylanilino)-(4-methyl-2-oxo-1H-pyridin-3-yl)methylidene]azanium (CID 123747377) is dimethyl-[(3-methyl-4-methylsulfonylanilino)-(4-methyl-2-oxo-1H-pyridin-3-yl)methylidene]azanium.
What is the SMILES notation for dimethyl-[(3-methyl-4-methylsulfonylanilino)-(4-methyl-2-oxo-1H-pyridin-3-yl)methylidene]azanium?
The canonical SMILES for dimethyl-[(3-methyl-4-methylsulfonylanilino)-(4-methyl-2-oxo-1H-pyridin-3-yl)methylidene]azanium is Cc1cc(NC(c2c(C)cc[nH]c2=O)=[N+](C)C)ccc1S(C)(=O)=O.
What is the InChIKey of dimethyl-[(3-methyl-4-methylsulfonylanilino)-(4-methyl-2-oxo-1H-pyridin-3-yl)methylidene]azanium?
The InChIKey is BTVYMYYLMBYCDE-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H21N3O3S/c1-11-8-9-18-17(21)15(11)16(20(3)4)19-13-6-7-14(12(2)10-13)24(5,22)23/h6-10H,1-5H3,(H,18,19,21)/p+1.
What are the key properties of dimethyl-[(3-methyl-4-methylsulfonylanilino)-(4-methyl-2-oxo-1H-pyridin-3-yl)methylidene]azanium?
dimethyl-[(3-methyl-4-methylsulfonylanilino)-(4-methyl-2-oxo-1H-pyridin-3-yl)methylidene]azanium has a molecular weight of 348.45 g/mol, XLogP of 1.53, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[(3-methyl-4-methylsulfonylanilino)-(4-methyl-2-oxo-1H-pyridin-3-yl)methylidene]azanium is sourced from PubChem (CID 123747377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).