4-[3-[2-(3-methylphenyl)ethylamino]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide

C22H24N4O3S2 — CID 59466126

IUPAC4-[3-[2-(3-methylphenyl)ethylamino]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESCc1cccc(CCNC2CCN(c3ccc(S(=O)(=O)Nc4nccs4)cc3)C2=O)c1
InChIInChI=1S/C22H24N4O3S2/c1-16-3-2-4-17(15-16)9-11-23-20-10-13-26(21(20)27)18-5-7-19(8-6-18)31(28,29)25-22-24-12-14-30-22/h2-8,12,14-15,20,23H,9-11,13H2,1H3,(H,24,25)
InChIKeyIPYDHQRJDSIGJW-UHFFFAOYSA-N
MW456.59 g/mol
LogP3.19
Rot. Bonds8

About 4-[3-[2-(3-methylphenyl)ethylamino]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide

4-[3-[2-(3-methylphenyl)ethylamino]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 59466126) has the molecular formula C22H24N4O3S2 and a molecular weight of 456.59 g/mol. Its IUPAC name is 4-[3-[2-(3-methylphenyl)ethylamino]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[3-[2-(3-methylphenyl)ethylamino]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
PubChem CID59466126
Molecular FormulaC22H24N4O3S2
Molecular Weight456.59 g/mol
Exact Mass456.13
IUPAC Name4-[3-[2-(3-methylphenyl)ethylamino]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESCc1cccc(CCNC2CCN(c3ccc(S(=O)(=O)Nc4nccs4)cc3)C2=O)c1
InChIInChI=1S/C22H24N4O3S2/c1-16-3-2-4-17(15-16)9-11-23-20-10-13-26(21(20)27)18-5-7-19(8-6-18)31(28,29)25-22-24-12-14-30-22/h2-8,12,14-15,20,23H,9-11,13H2,1H3,(H,24,25)
InChIKeyIPYDHQRJDSIGJW-UHFFFAOYSA-N
XLogP3.19
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.59
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[3-[(4-methylphenyl)methylamino]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 59466442
4-[3-[(2-chloro-6-methylphenyl)methylamino]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen
CID 159592830
4-[3-[(4-chlorophenyl)methylamino]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen
CID 159657641
molecular hydrogen;4-[(3S)-2-oxo-3-(propan-2-ylamino)pyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 159239343
4-[(3S)-3-(cyclopropylamino)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen
CID 159048240
[(3S)-2-oxo-1-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]pyrrolidin-3-yl] N-(3-methylphenyl)carbamate
CID 58215333
4-(3-ethyl-2-oxopyrrolidin-1-yl)-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 90767532
4-[(3S)-2-oxo-3-pyrrolidin-1-ylpyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 88538161
3-[2-(2,6-dichlorophenyl)ethylamino]-1-[4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]pyrrolidin-2-one
CID 58215366
4-[(3S)-3-[4-(3,4-dimethylphenyl)piperazin-1-yl]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 59466164
4-[(3S)-3-(4-chloro-5-methyl-2,3-dihydroindol-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 59466153
4-[3-[3-(3-chlorophenyl)pyrrolidin-1-yl]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 75078988

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-(3-methylphenyl)ethylamino]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The IUPAC name of 4-[3-[2-(3-methylphenyl)ethylamino]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide (CID 59466126) is 4-[3-[2-(3-methylphenyl)ethylamino]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-[3-[2-(3-methylphenyl)ethylamino]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The canonical SMILES for 4-[3-[2-(3-methylphenyl)ethylamino]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide is Cc1cccc(CCNC2CCN(c3ccc(S(=O)(=O)Nc4nccs4)cc3)C2=O)c1.
What is the InChIKey of 4-[3-[2-(3-methylphenyl)ethylamino]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The InChIKey is IPYDHQRJDSIGJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O3S2/c1-16-3-2-4-17(15-16)9-11-23-20-10-13-26(21(20)27)18-5-7-19(8-6-18)31(28,29)25-22-24-12-14-30-22/h2-8,12,14-15,20,23H,9-11,13H2,1H3,(H,24,25).
What are the key properties of 4-[3-[2-(3-methylphenyl)ethylamino]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
4-[3-[2-(3-methylphenyl)ethylamino]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 456.59 g/mol, XLogP of 3.19, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-(3-methylphenyl)ethylamino]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 59466126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).