4-[(3S)-2-oxo-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide

C23H21F3N4O3S2 — CID 42602362

IUPAC4-[(3S)-2-oxo-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESO=C1[C@@H](N2CCc3ccc(C(F)(F)F)cc3C2)CCN1c1ccc(S(=O)(=O)Nc2nccs2)cc1
InChIInChI=1S/C23H21F3N4O3S2/c24-23(25,26)17-2-1-15-7-10-29(14-16(15)13-17)20-8-11-30(21(20)31)18-3-5-19(6-4-18)35(32,33)28-22-27-9-12-34-22/h1-6,9,12-13,20H,7-8,10-11,14H2,(H,27,28)/t20-/m0/s1
InChIKeyWLCFFAKGVLFWCK-FQEVSTJZSA-N
MW522.57 g/mol
LogP4.13
Rot. Bonds5

About 4-[(3S)-2-oxo-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide

4-[(3S)-2-oxo-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 42602362) has the molecular formula C23H21F3N4O3S2 and a molecular weight of 522.57 g/mol. Its IUPAC name is 4-[(3S)-2-oxo-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[(3S)-2-oxo-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
PubChem CID42602362
Molecular FormulaC23H21F3N4O3S2
Molecular Weight522.57 g/mol
Exact Mass522.10
IUPAC Name4-[(3S)-2-oxo-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESO=C1[C@@H](N2CCc3ccc(C(F)(F)F)cc3C2)CCN1c1ccc(S(=O)(=O)Nc2nccs2)cc1
InChIInChI=1S/C23H21F3N4O3S2/c24-23(25,26)17-2-1-15-7-10-29(14-16(15)13-17)20-8-11-30(21(20)31)18-3-5-19(6-4-18)35(32,33)28-22-27-9-12-34-22/h1-6,9,12-13,20H,7-8,10-11,14H2,(H,27,28)/t20-/m0/s1
InChIKeyWLCFFAKGVLFWCK-FQEVSTJZSA-N
XLogP4.13
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.57
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-2-oxo-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The IUPAC name of 4-[(3S)-2-oxo-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide (CID 42602362) is 4-[(3S)-2-oxo-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-[(3S)-2-oxo-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The canonical SMILES for 4-[(3S)-2-oxo-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide is O=C1[C@@H](N2CCc3ccc(C(F)(F)F)cc3C2)CCN1c1ccc(S(=O)(=O)Nc2nccs2)cc1.
What is the InChIKey of 4-[(3S)-2-oxo-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The InChIKey is WLCFFAKGVLFWCK-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H21F3N4O3S2/c24-23(25,26)17-2-1-15-7-10-29(14-16(15)13-17)20-8-11-30(21(20)31)18-3-5-19(6-4-18)35(32,33)28-22-27-9-12-34-22/h1-6,9,12-13,20H,7-8,10-11,14H2,(H,27,28)/t20-/m0/s1.
What are the key properties of 4-[(3S)-2-oxo-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
4-[(3S)-2-oxo-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 522.57 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-2-oxo-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 42602362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).