5-[4-[3-benzyl-4-methyl-1-(2-methyltriazol-4-yl)sulfonylpyrrolidin-3-yl]-2-methanimidoyl-5-methylanilino]-1-methylpyridin-2-one

C29H33N7O3S — CID 167337301

IUPAC5-[4-[3-benzyl-4-methyl-1-(2-methyltriazol-4-yl)sulfonylpyrrolidin-3-yl]-2-methanimidoyl-5-methylanilino]-1-methylpyridin-2-one
SMILES[H]/N=C/c1cc(C2(Cc3ccccc3)CN(S(=O)(=O)c3cnn(C)n3)CC2C)c(C)cc1Nc1ccc(=O)n(C)c1
InChIInChI=1S/C29H33N7O3S/c1-20-12-26(32-24-10-11-28(37)34(3)18-24)23(15-30)13-25(20)29(14-22-8-6-5-7-9-22)19-36(17-21(29)2)40(38,39)27-16-31-35(4)33-27/h5-13,15-16,18,21,30,32H,14,17,19H2,1-4H3/b30-15+
InChIKeyMHHDPMDBEDJZLI-FJEPWZHXSA-N
MW559.70 g/mol
LogP3.38
Rot. Bonds8

About 5-[4-[3-benzyl-4-methyl-1-(2-methyltriazol-4-yl)sulfonylpyrrolidin-3-yl]-2-methanimidoyl-5-methylanilino]-1-methylpyridin-2-one

5-[4-[3-benzyl-4-methyl-1-(2-methyltriazol-4-yl)sulfonylpyrrolidin-3-yl]-2-methanimidoyl-5-methylanilino]-1-methylpyridin-2-one (PubChem CID 167337301) has the molecular formula C29H33N7O3S and a molecular weight of 559.70 g/mol. Its IUPAC name is 5-[4-[3-benzyl-4-methyl-1-(2-methyltriazol-4-yl)sulfonylpyrrolidin-3-yl]-2-methanimidoyl-5-methylanilino]-1-methylpyridin-2-one.

Molecular Properties

Compound Name5-[4-[3-benzyl-4-methyl-1-(2-methyltriazol-4-yl)sulfonylpyrrolidin-3-yl]-2-methanimidoyl-5-methylanilino]-1-methylpyridin-2-one
PubChem CID167337301
Molecular FormulaC29H33N7O3S
Molecular Weight559.70 g/mol
Exact Mass559.24
IUPAC Name5-[4-[3-benzyl-4-methyl-1-(2-methyltriazol-4-yl)sulfonylpyrrolidin-3-yl]-2-methanimidoyl-5-methylanilino]-1-methylpyridin-2-one
SMILES[H]/N=C/c1cc(C2(Cc3ccccc3)CN(S(=O)(=O)c3cnn(C)n3)CC2C)c(C)cc1Nc1ccc(=O)n(C)c1
InChIInChI=1S/C29H33N7O3S/c1-20-12-26(32-24-10-11-28(37)34(3)18-24)23(15-30)13-25(20)29(14-22-8-6-5-7-9-22)19-36(17-21(29)2)40(38,39)27-16-31-35(4)33-27/h5-13,15-16,18,21,30,32H,14,17,19H2,1-4H3/b30-15+
InChIKeyMHHDPMDBEDJZLI-FJEPWZHXSA-N
XLogP3.38
TPSA125.97 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.70
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[3-benzyl-4-methyl-1-(2-methyltriazol-4-yl)sulfonylpyrrolidin-3-yl]-2-methanimidoyl-5-methylanilino]-1-methylpyridin-2-one?
The IUPAC name of 5-[4-[3-benzyl-4-methyl-1-(2-methyltriazol-4-yl)sulfonylpyrrolidin-3-yl]-2-methanimidoyl-5-methylanilino]-1-methylpyridin-2-one (CID 167337301) is 5-[4-[3-benzyl-4-methyl-1-(2-methyltriazol-4-yl)sulfonylpyrrolidin-3-yl]-2-methanimidoyl-5-methylanilino]-1-methylpyridin-2-one.
What is the SMILES notation for 5-[4-[3-benzyl-4-methyl-1-(2-methyltriazol-4-yl)sulfonylpyrrolidin-3-yl]-2-methanimidoyl-5-methylanilino]-1-methylpyridin-2-one?
The canonical SMILES for 5-[4-[3-benzyl-4-methyl-1-(2-methyltriazol-4-yl)sulfonylpyrrolidin-3-yl]-2-methanimidoyl-5-methylanilino]-1-methylpyridin-2-one is [H]/N=C/c1cc(C2(Cc3ccccc3)CN(S(=O)(=O)c3cnn(C)n3)CC2C)c(C)cc1Nc1ccc(=O)n(C)c1.
What is the InChIKey of 5-[4-[3-benzyl-4-methyl-1-(2-methyltriazol-4-yl)sulfonylpyrrolidin-3-yl]-2-methanimidoyl-5-methylanilino]-1-methylpyridin-2-one?
The InChIKey is MHHDPMDBEDJZLI-FJEPWZHXSA-N. The full InChI is InChI=1S/C29H33N7O3S/c1-20-12-26(32-24-10-11-28(37)34(3)18-24)23(15-30)13-25(20)29(14-22-8-6-5-7-9-22)19-36(17-21(29)2)40(38,39)27-16-31-35(4)33-27/h5-13,15-16,18,21,30,32H,14,17,19H2,1-4H3/b30-15+.
What are the key properties of 5-[4-[3-benzyl-4-methyl-1-(2-methyltriazol-4-yl)sulfonylpyrrolidin-3-yl]-2-methanimidoyl-5-methylanilino]-1-methylpyridin-2-one?
5-[4-[3-benzyl-4-methyl-1-(2-methyltriazol-4-yl)sulfonylpyrrolidin-3-yl]-2-methanimidoyl-5-methylanilino]-1-methylpyridin-2-one has a molecular weight of 559.70 g/mol, XLogP of 3.38, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[3-benzyl-4-methyl-1-(2-methyltriazol-4-yl)sulfonylpyrrolidin-3-yl]-2-methanimidoyl-5-methylanilino]-1-methylpyridin-2-one is sourced from PubChem (CID 167337301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).