4-[(3S)-3-(6-fluoro-5-methylindol-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide

C22H19FN4O3S2 — CID 59465801

IUPAC4-[(3S)-3-(6-fluoro-5-methylindol-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESCc1cc2ccn([C@H]3CCN(c4ccc(S(=O)(=O)Nc5nccs5)cc4)C3=O)c2cc1F
InChIInChI=1S/C22H19FN4O3S2/c1-14-12-15-6-9-27(20(15)13-18(14)23)19-7-10-26(21(19)28)16-2-4-17(5-3-16)32(29,30)25-22-24-8-11-31-22/h2-6,8-9,11-13,19H,7,10H2,1H3,(H,24,25)/t19-/m0/s1
InChIKeyTZDDVTCPHLYLAT-IBGZPJMESA-N
MW470.55 g/mol
LogP4.32
Rot. Bonds5

About 4-[(3S)-3-(6-fluoro-5-methylindol-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide

4-[(3S)-3-(6-fluoro-5-methylindol-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 59465801) has the molecular formula C22H19FN4O3S2 and a molecular weight of 470.55 g/mol. Its IUPAC name is 4-[(3S)-3-(6-fluoro-5-methylindol-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[(3S)-3-(6-fluoro-5-methylindol-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
PubChem CID59465801
Molecular FormulaC22H19FN4O3S2
Molecular Weight470.55 g/mol
Exact Mass470.09
IUPAC Name4-[(3S)-3-(6-fluoro-5-methylindol-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESCc1cc2ccn([C@H]3CCN(c4ccc(S(=O)(=O)Nc5nccs5)cc4)C3=O)c2cc1F
InChIInChI=1S/C22H19FN4O3S2/c1-14-12-15-6-9-27(20(15)13-18(14)23)19-7-10-26(21(19)28)16-2-4-17(5-3-16)32(29,30)25-22-24-8-11-31-22/h2-6,8-9,11-13,19H,7,10H2,1H3,(H,24,25)/t19-/m0/s1
InChIKeyTZDDVTCPHLYLAT-IBGZPJMESA-N
XLogP4.32
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.55
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-(6-fluoro-5-methylindol-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The IUPAC name of 4-[(3S)-3-(6-fluoro-5-methylindol-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide (CID 59465801) is 4-[(3S)-3-(6-fluoro-5-methylindol-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-[(3S)-3-(6-fluoro-5-methylindol-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The canonical SMILES for 4-[(3S)-3-(6-fluoro-5-methylindol-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide is Cc1cc2ccn([C@H]3CCN(c4ccc(S(=O)(=O)Nc5nccs5)cc4)C3=O)c2cc1F.
What is the InChIKey of 4-[(3S)-3-(6-fluoro-5-methylindol-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The InChIKey is TZDDVTCPHLYLAT-IBGZPJMESA-N. The full InChI is InChI=1S/C22H19FN4O3S2/c1-14-12-15-6-9-27(20(15)13-18(14)23)19-7-10-26(21(19)28)16-2-4-17(5-3-16)32(29,30)25-22-24-8-11-31-22/h2-6,8-9,11-13,19H,7,10H2,1H3,(H,24,25)/t19-/m0/s1.
What are the key properties of 4-[(3S)-3-(6-fluoro-5-methylindol-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
4-[(3S)-3-(6-fluoro-5-methylindol-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 470.55 g/mol, XLogP of 4.32, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-3-(6-fluoro-5-methylindol-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 59465801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).