4-[3-[2-(2-chloro-6-fluorophenyl)ethylamino]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide

C21H20ClFN4O3S2 — CID 58215317

IUPAC4-[3-[2-(2-chloro-6-fluorophenyl)ethylamino]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESO=C1C(NCCc2c(F)cccc2Cl)CCN1c1ccc(S(=O)(=O)Nc2nccs2)cc1
InChIInChI=1S/C21H20ClFN4O3S2/c22-17-2-1-3-18(23)16(17)8-10-24-19-9-12-27(20(19)28)14-4-6-15(7-5-14)32(29,30)26-21-25-11-13-31-21/h1-7,11,13,19,24H,8-10,12H2,(H,25,26)
InChIKeyGICRCYBWSWJIPN-UHFFFAOYSA-N
MW495.00 g/mol
LogP3.67
Rot. Bonds8

About 4-[3-[2-(2-chloro-6-fluorophenyl)ethylamino]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide

4-[3-[2-(2-chloro-6-fluorophenyl)ethylamino]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 58215317) has the molecular formula C21H20ClFN4O3S2 and a molecular weight of 495.00 g/mol. Its IUPAC name is 4-[3-[2-(2-chloro-6-fluorophenyl)ethylamino]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[3-[2-(2-chloro-6-fluorophenyl)ethylamino]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
PubChem CID58215317
Molecular FormulaC21H20ClFN4O3S2
Molecular Weight495.00 g/mol
Exact Mass494.06
IUPAC Name4-[3-[2-(2-chloro-6-fluorophenyl)ethylamino]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESO=C1C(NCCc2c(F)cccc2Cl)CCN1c1ccc(S(=O)(=O)Nc2nccs2)cc1
InChIInChI=1S/C21H20ClFN4O3S2/c22-17-2-1-3-18(23)16(17)8-10-24-19-9-12-27(20(19)28)14-4-6-15(7-5-14)32(29,30)26-21-25-11-13-31-21/h1-7,11,13,19,24H,8-10,12H2,(H,25,26)
InChIKeyGICRCYBWSWJIPN-UHFFFAOYSA-N
XLogP3.67
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.00
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-(2-chloro-6-fluorophenyl)ethylamino]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The IUPAC name of 4-[3-[2-(2-chloro-6-fluorophenyl)ethylamino]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide (CID 58215317) is 4-[3-[2-(2-chloro-6-fluorophenyl)ethylamino]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-[3-[2-(2-chloro-6-fluorophenyl)ethylamino]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The canonical SMILES for 4-[3-[2-(2-chloro-6-fluorophenyl)ethylamino]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide is O=C1C(NCCc2c(F)cccc2Cl)CCN1c1ccc(S(=O)(=O)Nc2nccs2)cc1.
What is the InChIKey of 4-[3-[2-(2-chloro-6-fluorophenyl)ethylamino]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The InChIKey is GICRCYBWSWJIPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClFN4O3S2/c22-17-2-1-3-18(23)16(17)8-10-24-19-9-12-27(20(19)28)14-4-6-15(7-5-14)32(29,30)26-21-25-11-13-31-21/h1-7,11,13,19,24H,8-10,12H2,(H,25,26).
What are the key properties of 4-[3-[2-(2-chloro-6-fluorophenyl)ethylamino]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
4-[3-[2-(2-chloro-6-fluorophenyl)ethylamino]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 495.00 g/mol, XLogP of 3.67, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-(2-chloro-6-fluorophenyl)ethylamino]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 58215317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).