4-[(3S)-3-(3,4-dihydro-2H-quinolin-1-yl)-2-oxopyrrolidin-1-yl]-3-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide

C22H21FN4O3S2 — CID 59465919

IUPAC4-[(3S)-3-(3,4-dihydro-2H-quinolin-1-yl)-2-oxopyrrolidin-1-yl]-3-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESO=C1[C@@H](N2CCCc3ccccc32)CCN1c1ccc(S(=O)(=O)Nc2nccs2)cc1F
InChIInChI=1S/C22H21FN4O3S2/c23-17-14-16(32(29,30)25-22-24-10-13-31-22)7-8-19(17)27-12-9-20(21(27)28)26-11-3-5-15-4-1-2-6-18(15)26/h1-2,4,6-8,10,13-14,20H,3,5,9,11-12H2,(H,24,25)/t20-/m0/s1
InChIKeyRCXKCVLXTMZYKC-FQEVSTJZSA-N
MW472.57 g/mol
LogP3.64
Rot. Bonds5

About 4-[(3S)-3-(3,4-dihydro-2H-quinolin-1-yl)-2-oxopyrrolidin-1-yl]-3-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide

4-[(3S)-3-(3,4-dihydro-2H-quinolin-1-yl)-2-oxopyrrolidin-1-yl]-3-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 59465919) has the molecular formula C22H21FN4O3S2 and a molecular weight of 472.57 g/mol. Its IUPAC name is 4-[(3S)-3-(3,4-dihydro-2H-quinolin-1-yl)-2-oxopyrrolidin-1-yl]-3-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[(3S)-3-(3,4-dihydro-2H-quinolin-1-yl)-2-oxopyrrolidin-1-yl]-3-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
PubChem CID59465919
Molecular FormulaC22H21FN4O3S2
Molecular Weight472.57 g/mol
Exact Mass472.10
IUPAC Name4-[(3S)-3-(3,4-dihydro-2H-quinolin-1-yl)-2-oxopyrrolidin-1-yl]-3-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESO=C1[C@@H](N2CCCc3ccccc32)CCN1c1ccc(S(=O)(=O)Nc2nccs2)cc1F
InChIInChI=1S/C22H21FN4O3S2/c23-17-14-16(32(29,30)25-22-24-10-13-31-22)7-8-19(17)27-12-9-20(21(27)28)26-11-3-5-15-4-1-2-6-18(15)26/h1-2,4,6-8,10,13-14,20H,3,5,9,11-12H2,(H,24,25)/t20-/m0/s1
InChIKeyRCXKCVLXTMZYKC-FQEVSTJZSA-N
XLogP3.64
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.57
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-(3,4-dihydro-2H-quinolin-1-yl)-2-oxopyrrolidin-1-yl]-3-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The IUPAC name of 4-[(3S)-3-(3,4-dihydro-2H-quinolin-1-yl)-2-oxopyrrolidin-1-yl]-3-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide (CID 59465919) is 4-[(3S)-3-(3,4-dihydro-2H-quinolin-1-yl)-2-oxopyrrolidin-1-yl]-3-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-[(3S)-3-(3,4-dihydro-2H-quinolin-1-yl)-2-oxopyrrolidin-1-yl]-3-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The canonical SMILES for 4-[(3S)-3-(3,4-dihydro-2H-quinolin-1-yl)-2-oxopyrrolidin-1-yl]-3-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide is O=C1[C@@H](N2CCCc3ccccc32)CCN1c1ccc(S(=O)(=O)Nc2nccs2)cc1F.
What is the InChIKey of 4-[(3S)-3-(3,4-dihydro-2H-quinolin-1-yl)-2-oxopyrrolidin-1-yl]-3-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The InChIKey is RCXKCVLXTMZYKC-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H21FN4O3S2/c23-17-14-16(32(29,30)25-22-24-10-13-31-22)7-8-19(17)27-12-9-20(21(27)28)26-11-3-5-15-4-1-2-6-18(15)26/h1-2,4,6-8,10,13-14,20H,3,5,9,11-12H2,(H,24,25)/t20-/m0/s1.
What are the key properties of 4-[(3S)-3-(3,4-dihydro-2H-quinolin-1-yl)-2-oxopyrrolidin-1-yl]-3-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide?
4-[(3S)-3-(3,4-dihydro-2H-quinolin-1-yl)-2-oxopyrrolidin-1-yl]-3-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 472.57 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-3-(3,4-dihydro-2H-quinolin-1-yl)-2-oxopyrrolidin-1-yl]-3-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 59465919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).