N-methyl-4-[2-oxo-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]imidazolidin-1-yl]benzenesulfonamide

C20H23N7O3S — CID 155435136

IUPACN-methyl-4-[2-oxo-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]imidazolidin-1-yl]benzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(N2CCN(c3cccc(-c4nncn4C(C)C)n3)C2=O)cc1
InChIInChI=1S/C20H23N7O3S/c1-14(2)27-13-22-24-19(27)17-5-4-6-18(23-17)26-12-11-25(20(26)28)15-7-9-16(10-8-15)31(29,30)21-3/h4-10,13-14,21H,11-12H2,1-3H3
InChIKeyBMVVELFBQTZCIO-UHFFFAOYSA-N
MW441.52 g/mol
LogP2.28
Rot. Bonds6

About N-methyl-4-[2-oxo-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]imidazolidin-1-yl]benzenesulfonamide

N-methyl-4-[2-oxo-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]imidazolidin-1-yl]benzenesulfonamide (PubChem CID 155435136) has the molecular formula C20H23N7O3S and a molecular weight of 441.52 g/mol. Its IUPAC name is N-methyl-4-[2-oxo-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]imidazolidin-1-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-methyl-4-[2-oxo-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]imidazolidin-1-yl]benzenesulfonamide
PubChem CID155435136
Molecular FormulaC20H23N7O3S
Molecular Weight441.52 g/mol
Exact Mass441.16
IUPAC NameN-methyl-4-[2-oxo-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]imidazolidin-1-yl]benzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(N2CCN(c3cccc(-c4nncn4C(C)C)n3)C2=O)cc1
InChIInChI=1S/C20H23N7O3S/c1-14(2)27-13-22-24-19(27)17-5-4-6-18(23-17)26-12-11-25(20(26)28)15-7-9-16(10-8-15)31(29,30)21-3/h4-10,13-14,21H,11-12H2,1-3H3
InChIKeyBMVVELFBQTZCIO-UHFFFAOYSA-N
XLogP2.28
TPSA113.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.52
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[2-oxo-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]imidazolidin-1-yl]benzenesulfonamide?
The IUPAC name of N-methyl-4-[2-oxo-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]imidazolidin-1-yl]benzenesulfonamide (CID 155435136) is N-methyl-4-[2-oxo-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]imidazolidin-1-yl]benzenesulfonamide.
What is the SMILES notation for N-methyl-4-[2-oxo-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]imidazolidin-1-yl]benzenesulfonamide?
The canonical SMILES for N-methyl-4-[2-oxo-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]imidazolidin-1-yl]benzenesulfonamide is CNS(=O)(=O)c1ccc(N2CCN(c3cccc(-c4nncn4C(C)C)n3)C2=O)cc1.
What is the InChIKey of N-methyl-4-[2-oxo-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]imidazolidin-1-yl]benzenesulfonamide?
The InChIKey is BMVVELFBQTZCIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N7O3S/c1-14(2)27-13-22-24-19(27)17-5-4-6-18(23-17)26-12-11-25(20(26)28)15-7-9-16(10-8-15)31(29,30)21-3/h4-10,13-14,21H,11-12H2,1-3H3.
What are the key properties of N-methyl-4-[2-oxo-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]imidazolidin-1-yl]benzenesulfonamide?
N-methyl-4-[2-oxo-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]imidazolidin-1-yl]benzenesulfonamide has a molecular weight of 441.52 g/mol, XLogP of 2.28, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[2-oxo-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]imidazolidin-1-yl]benzenesulfonamide is sourced from PubChem (CID 155435136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).