3,5-dichloro-4-methylbenzenesulfonamide;methane;N,N,N',4-tetramethyl-6-oxo-2-[(2-oxo-1H-pyridin-4-yl)methyl]-1H-pyrimidine-5-carboximidamide

C23H30Cl2N6O4S — CID 142363320

IUPAC3,5-dichloro-4-methylbenzenesulfonamide;methane;N,N,N',4-tetramethyl-6-oxo-2-[(2-oxo-1H-pyridin-4-yl)methyl]-1H-pyrimidine-5-carboximidamide
SMILESC.C/N=C(/c1c(C)nc(Cc2cc[nH]c(=O)c2)[nH]c1=O)N(C)C.Cc1c(Cl)cc(S(N)(=O)=O)cc1Cl
InChIInChI=1S/C15H19N5O2.C7H7Cl2NO2S.CH4/c1-9-13(14(16-2)20(3)4)15(22)19-11(18-9)7-10-5-6-17-12(21)8-10;1-4-6(8)2-5(3-7(4)9)13(10,11)12;/h5-6,8H,7H2,1-4H3,(H,17,21)(H,18,19,22);2-3H,1H3,(H2,10,11,12);1H4/b16-14-;;
InChIKeyGRNMMALAPWZADI-LVEHXPSQSA-N
MW557.50 g/mol
LogP2.88
Rot. Bonds4

About 3,5-dichloro-4-methylbenzenesulfonamide;methane;N,N,N',4-tetramethyl-6-oxo-2-[(2-oxo-1H-pyridin-4-yl)methyl]-1H-pyrimidine-5-carboximidamide

3,5-dichloro-4-methylbenzenesulfonamide;methane;N,N,N',4-tetramethyl-6-oxo-2-[(2-oxo-1H-pyridin-4-yl)methyl]-1H-pyrimidine-5-carboximidamide (PubChem CID 142363320) has the molecular formula C23H30Cl2N6O4S and a molecular weight of 557.50 g/mol. Its IUPAC name is 3,5-dichloro-4-methylbenzenesulfonamide;methane;N,N,N',4-tetramethyl-6-oxo-2-[(2-oxo-1H-pyridin-4-yl)methyl]-1H-pyrimidine-5-carboximidamide.

Molecular Properties

Compound Name3,5-dichloro-4-methylbenzenesulfonamide;methane;N,N,N',4-tetramethyl-6-oxo-2-[(2-oxo-1H-pyridin-4-yl)methyl]-1H-pyrimidine-5-carboximidamide
PubChem CID142363320
Molecular FormulaC23H30Cl2N6O4S
Molecular Weight557.50 g/mol
Exact Mass556.14
IUPAC Name3,5-dichloro-4-methylbenzenesulfonamide;methane;N,N,N',4-tetramethyl-6-oxo-2-[(2-oxo-1H-pyridin-4-yl)methyl]-1H-pyrimidine-5-carboximidamide
SMILESC.C/N=C(/c1c(C)nc(Cc2cc[nH]c(=O)c2)[nH]c1=O)N(C)C.Cc1c(Cl)cc(S(N)(=O)=O)cc1Cl
InChIInChI=1S/C15H19N5O2.C7H7Cl2NO2S.CH4/c1-9-13(14(16-2)20(3)4)15(22)19-11(18-9)7-10-5-6-17-12(21)8-10;1-4-6(8)2-5(3-7(4)9)13(10,11)12;/h5-6,8H,7H2,1-4H3,(H,17,21)(H,18,19,22);2-3H,1H3,(H2,10,11,12);1H4/b16-14-;;
InChIKeyGRNMMALAPWZADI-LVEHXPSQSA-N
XLogP2.88
TPSA154.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.50
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-4-methylbenzenesulfonamide;methane;N,N,N',4-tetramethyl-6-oxo-2-[(2-oxo-1H-pyridin-4-yl)methyl]-1H-pyrimidine-5-carboximidamide?
The IUPAC name of 3,5-dichloro-4-methylbenzenesulfonamide;methane;N,N,N',4-tetramethyl-6-oxo-2-[(2-oxo-1H-pyridin-4-yl)methyl]-1H-pyrimidine-5-carboximidamide (CID 142363320) is 3,5-dichloro-4-methylbenzenesulfonamide;methane;N,N,N',4-tetramethyl-6-oxo-2-[(2-oxo-1H-pyridin-4-yl)methyl]-1H-pyrimidine-5-carboximidamide.
What is the SMILES notation for 3,5-dichloro-4-methylbenzenesulfonamide;methane;N,N,N',4-tetramethyl-6-oxo-2-[(2-oxo-1H-pyridin-4-yl)methyl]-1H-pyrimidine-5-carboximidamide?
The canonical SMILES for 3,5-dichloro-4-methylbenzenesulfonamide;methane;N,N,N',4-tetramethyl-6-oxo-2-[(2-oxo-1H-pyridin-4-yl)methyl]-1H-pyrimidine-5-carboximidamide is C.C/N=C(/c1c(C)nc(Cc2cc[nH]c(=O)c2)[nH]c1=O)N(C)C.Cc1c(Cl)cc(S(N)(=O)=O)cc1Cl.
What is the InChIKey of 3,5-dichloro-4-methylbenzenesulfonamide;methane;N,N,N',4-tetramethyl-6-oxo-2-[(2-oxo-1H-pyridin-4-yl)methyl]-1H-pyrimidine-5-carboximidamide?
The InChIKey is GRNMMALAPWZADI-LVEHXPSQSA-N. The full InChI is InChI=1S/C15H19N5O2.C7H7Cl2NO2S.CH4/c1-9-13(14(16-2)20(3)4)15(22)19-11(18-9)7-10-5-6-17-12(21)8-10;1-4-6(8)2-5(3-7(4)9)13(10,11)12;/h5-6,8H,7H2,1-4H3,(H,17,21)(H,18,19,22);2-3H,1H3,(H2,10,11,12);1H4/b16-14-;;.
What are the key properties of 3,5-dichloro-4-methylbenzenesulfonamide;methane;N,N,N',4-tetramethyl-6-oxo-2-[(2-oxo-1H-pyridin-4-yl)methyl]-1H-pyrimidine-5-carboximidamide?
3,5-dichloro-4-methylbenzenesulfonamide;methane;N,N,N',4-tetramethyl-6-oxo-2-[(2-oxo-1H-pyridin-4-yl)methyl]-1H-pyrimidine-5-carboximidamide has a molecular weight of 557.50 g/mol, XLogP of 2.88, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-4-methylbenzenesulfonamide;methane;N,N,N',4-tetramethyl-6-oxo-2-[(2-oxo-1H-pyridin-4-yl)methyl]-1H-pyrimidine-5-carboximidamide is sourced from PubChem (CID 142363320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).