4-[(3R)-3-(4-chloro-5-fluoro-2,3-dihydroindol-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen

C21H22ClFN4O3S2 — CID 157116452

IUPAC4-[(3R)-3-(4-chloro-5-fluoro-2,3-dihydroindol-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen
SMILESO=C1[C@H](N2CCc3c2ccc(F)c3Cl)CCN1c1ccc(S(=O)(=O)Nc2nccs2)cc1.[H][H].[H][H]
InChIInChI=1S/C21H18ClFN4O3S2.2H2/c22-19-15-7-10-27(17(15)6-5-16(19)23)18-8-11-26(20(18)28)13-1-3-14(4-2-13)32(29,30)25-21-24-9-12-31-21;;/h1-6,9,12,18H,7-8,10-11H2,(H,24,25);2*1H/t18-;;/m1../s1
InChIKeyAHLRURVPPRRHQA-JPKZNVRTSA-N
MW497.02 g/mol
LogP4.40
Rot. Bonds5

About 4-[(3R)-3-(4-chloro-5-fluoro-2,3-dihydroindol-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen

4-[(3R)-3-(4-chloro-5-fluoro-2,3-dihydroindol-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen (PubChem CID 157116452) has the molecular formula C21H22ClFN4O3S2 and a molecular weight of 497.02 g/mol. Its IUPAC name is 4-[(3R)-3-(4-chloro-5-fluoro-2,3-dihydroindol-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen.

Molecular Properties

Compound Name4-[(3R)-3-(4-chloro-5-fluoro-2,3-dihydroindol-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen
PubChem CID157116452
Molecular FormulaC21H22ClFN4O3S2
Molecular Weight497.02 g/mol
Exact Mass496.08
IUPAC Name4-[(3R)-3-(4-chloro-5-fluoro-2,3-dihydroindol-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen
SMILESO=C1[C@H](N2CCc3c2ccc(F)c3Cl)CCN1c1ccc(S(=O)(=O)Nc2nccs2)cc1.[H][H].[H][H]
InChIInChI=1S/C21H18ClFN4O3S2.2H2/c22-19-15-7-10-27(17(15)6-5-16(19)23)18-8-11-26(20(18)28)13-1-3-14(4-2-13)32(29,30)25-21-24-9-12-31-21;;/h1-6,9,12,18H,7-8,10-11H2,(H,24,25);2*1H/t18-;;/m1../s1
InChIKeyAHLRURVPPRRHQA-JPKZNVRTSA-N
XLogP4.40
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.02
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-3-(4-chloro-5-fluoro-2,3-dihydroindol-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen?
The IUPAC name of 4-[(3R)-3-(4-chloro-5-fluoro-2,3-dihydroindol-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen (CID 157116452) is 4-[(3R)-3-(4-chloro-5-fluoro-2,3-dihydroindol-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen.
What is the SMILES notation for 4-[(3R)-3-(4-chloro-5-fluoro-2,3-dihydroindol-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen?
The canonical SMILES for 4-[(3R)-3-(4-chloro-5-fluoro-2,3-dihydroindol-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen is O=C1[C@H](N2CCc3c2ccc(F)c3Cl)CCN1c1ccc(S(=O)(=O)Nc2nccs2)cc1.[H][H].[H][H].
What is the InChIKey of 4-[(3R)-3-(4-chloro-5-fluoro-2,3-dihydroindol-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen?
The InChIKey is AHLRURVPPRRHQA-JPKZNVRTSA-N. The full InChI is InChI=1S/C21H18ClFN4O3S2.2H2/c22-19-15-7-10-27(17(15)6-5-16(19)23)18-8-11-26(20(18)28)13-1-3-14(4-2-13)32(29,30)25-21-24-9-12-31-21;;/h1-6,9,12,18H,7-8,10-11H2,(H,24,25);2*1H/t18-;;/m1../s1.
What are the key properties of 4-[(3R)-3-(4-chloro-5-fluoro-2,3-dihydroindol-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen?
4-[(3R)-3-(4-chloro-5-fluoro-2,3-dihydroindol-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen has a molecular weight of 497.02 g/mol, XLogP of 4.40, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-3-(4-chloro-5-fluoro-2,3-dihydroindol-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen is sourced from PubChem (CID 157116452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).