N-[4-[5-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethanesulfonamide

C22H24N4O4S — CID 46380460

IUPACN-[4-[5-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1ccc(-c2noc(C3CC(=O)N(c4ccc(C)c(C)c4)C3)n2)cc1
InChIInChI=1S/C22H24N4O4S/c1-4-31(28,29)25-18-8-6-16(7-9-18)21-23-22(30-24-21)17-12-20(27)26(13-17)19-10-5-14(2)15(3)11-19/h5-11,17,25H,4,12-13H2,1-3H3
InChIKeyMKHDJUCTUWMUCP-UHFFFAOYSA-N
MW440.53 g/mol
LogP3.64
Rot. Bonds6

About N-[4-[5-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethanesulfonamide

N-[4-[5-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethanesulfonamide (PubChem CID 46380460) has the molecular formula C22H24N4O4S and a molecular weight of 440.53 g/mol. Its IUPAC name is N-[4-[5-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[4-[5-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethanesulfonamide
PubChem CID46380460
Molecular FormulaC22H24N4O4S
Molecular Weight440.53 g/mol
Exact Mass440.15
IUPAC NameN-[4-[5-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1ccc(-c2noc(C3CC(=O)N(c4ccc(C)c(C)c4)C3)n2)cc1
InChIInChI=1S/C22H24N4O4S/c1-4-31(28,29)25-18-8-6-16(7-9-18)21-23-22(30-24-21)17-12-20(27)26(13-17)19-10-5-14(2)15(3)11-19/h5-11,17,25H,4,12-13H2,1-3H3
InChIKeyMKHDJUCTUWMUCP-UHFFFAOYSA-N
XLogP3.64
TPSA105.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.53
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[5-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethanesulfonamide?
The IUPAC name of N-[4-[5-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethanesulfonamide (CID 46380460) is N-[4-[5-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethanesulfonamide.
What is the SMILES notation for N-[4-[5-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethanesulfonamide?
The canonical SMILES for N-[4-[5-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethanesulfonamide is CCS(=O)(=O)Nc1ccc(-c2noc(C3CC(=O)N(c4ccc(C)c(C)c4)C3)n2)cc1.
What is the InChIKey of N-[4-[5-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethanesulfonamide?
The InChIKey is MKHDJUCTUWMUCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O4S/c1-4-31(28,29)25-18-8-6-16(7-9-18)21-23-22(30-24-21)17-12-20(27)26(13-17)19-10-5-14(2)15(3)11-19/h5-11,17,25H,4,12-13H2,1-3H3.
What are the key properties of N-[4-[5-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethanesulfonamide?
N-[4-[5-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethanesulfonamide has a molecular weight of 440.53 g/mol, XLogP of 3.64, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethanesulfonamide is sourced from PubChem (CID 46380460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).