4-[(3R)-3-[4-chloro-5-(trifluoromethyl)-2,3-dihydroindol-1-yl]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide

C22H18ClF3N4O3S2 — CID 59465810

IUPAC4-[(3R)-3-[4-chloro-5-(trifluoromethyl)-2,3-dihydroindol-1-yl]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESO=C1[C@H](N2CCc3c2ccc(C(F)(F)F)c3Cl)CCN1c1ccc(S(=O)(=O)Nc2nccs2)cc1
InChIInChI=1S/C22H18ClF3N4O3S2/c23-19-15-7-10-30(17(15)6-5-16(19)22(24,25)26)18-8-11-29(20(18)31)13-1-3-14(4-2-13)35(32,33)28-21-27-9-12-34-21/h1-6,9,12,18H,7-8,10-11H2,(H,27,28)/t18-/m1/s1
InChIKeyPZJQXRSTLLRESU-GOSISDBHSA-N
MW542.99 g/mol
LogP4.78
Rot. Bonds5

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

4-[(3R)-3-[4-chloro-5-(trifluoromethyl)-2,3-dihydroindol-1-yl]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 59465810) has the molecular formula C22H18ClF3N4O3S2 and a molecular weight of 542.99 g/mol. Its IUPAC name is 4-[(3R)-3-[4-chloro-5-(trifluoromethyl)-2,3-dihydroindol-1-yl]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[(3R)-3-[4-chloro-5-(trifluoromethyl)-2,3-dihydroindol-1-yl]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
PubChem CID59465810
Molecular FormulaC22H18ClF3N4O3S2
Molecular Weight542.99 g/mol
Exact Mass542.05
IUPAC Name4-[(3R)-3-[4-chloro-5-(trifluoromethyl)-2,3-dihydroindol-1-yl]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESO=C1[C@H](N2CCc3c2ccc(C(F)(F)F)c3Cl)CCN1c1ccc(S(=O)(=O)Nc2nccs2)cc1
InChIInChI=1S/C22H18ClF3N4O3S2/c23-19-15-7-10-30(17(15)6-5-16(19)22(24,25)26)18-8-11-29(20(18)31)13-1-3-14(4-2-13)35(32,33)28-21-27-9-12-34-21/h1-6,9,12,18H,7-8,10-11H2,(H,27,28)/t18-/m1/s1
InChIKeyPZJQXRSTLLRESU-GOSISDBHSA-N
XLogP4.78
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.99
LogP ≤ 54.78
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-(trifluoromethyl)-2,3-dihydroindol-1-yl]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The IUPAC name of 4-[(3R)-3-[4-chloro-5-(trifluoromethyl)-2,3-dihydroindol-1-yl]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide (CID 59465810) is 4-[(3R)-3-[4-chloro-5-(trifluoromethyl)-2,3-dihydroindol-1-yl]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-[(3R)-3-[4-chloro-5-(trifluoromethyl)-2,3-dihydroindol-1-yl]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The canonical SMILES for 4-[(3R)-3-[4-chloro-5-(trifluoromethyl)-2,3-dihydroindol-1-yl]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide is O=C1[C@H](N2CCc3c2ccc(C(F)(F)F)c3Cl)CCN1c1ccc(S(=O)(=O)Nc2nccs2)cc1.
What is the InChIKey of 4-[(3R)-3-[4-chloro-5-(trifluoromethyl)-2,3-dihydroindol-1-yl]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The InChIKey is PZJQXRSTLLRESU-GOSISDBHSA-N. The full InChI is InChI=1S/C22H18ClF3N4O3S2/c23-19-15-7-10-30(17(15)6-5-16(19)22(24,25)26)18-8-11-29(20(18)31)13-1-3-14(4-2-13)35(32,33)28-21-27-9-12-34-21/h1-6,9,12,18H,7-8,10-11H2,(H,27,28)/t18-/m1/s1.
What are the key properties of 4-[(3R)-3-[4-chloro-5-(trifluoromethyl)-2,3-dihydroindol-1-yl]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
4-[(3R)-3-[4-chloro-5-(trifluoromethyl)-2,3-dihydroindol-1-yl]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 542.99 g/mol, XLogP of 4.78, 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-(trifluoromethyl)-2,3-dihydroindol-1-yl]-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 59465810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).