(3S)-6-chloro-2-(4-nitrophenyl)sulfonyl-3-[(E)-2-phenylethenyl]-3,4-dihydroisoquinolin-1-one

C23H17ClN2O5S — CID 172694219

IUPAC(3S)-6-chloro-2-(4-nitrophenyl)sulfonyl-3-[(E)-2-phenylethenyl]-3,4-dihydroisoquinolin-1-one
SMILESO=C1c2ccc(Cl)cc2C[C@@H](/C=C/c2ccccc2)N1S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H17ClN2O5S/c24-18-7-13-22-17(14-18)15-20(8-6-16-4-2-1-3-5-16)25(23(22)27)32(30,31)21-11-9-19(10-12-21)26(28)29/h1-14,20H,15H2/b8-6+/t20-/m1/s1
InChIKeyCCEWWGIJYZGVGY-CPSHHHPTSA-N
MW468.92 g/mol
LogP4.72
Rot. Bonds5

About (3S)-6-chloro-2-(4-nitrophenyl)sulfonyl-3-[(E)-2-phenylethenyl]-3,4-dihydroisoquinolin-1-one

(3S)-6-chloro-2-(4-nitrophenyl)sulfonyl-3-[(E)-2-phenylethenyl]-3,4-dihydroisoquinolin-1-one (PubChem CID 172694219) has the molecular formula C23H17ClN2O5S and a molecular weight of 468.92 g/mol. Its IUPAC name is (3S)-6-chloro-2-(4-nitrophenyl)sulfonyl-3-[(E)-2-phenylethenyl]-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name(3S)-6-chloro-2-(4-nitrophenyl)sulfonyl-3-[(E)-2-phenylethenyl]-3,4-dihydroisoquinolin-1-one
PubChem CID172694219
Molecular FormulaC23H17ClN2O5S
Molecular Weight468.92 g/mol
Exact Mass468.05
IUPAC Name(3S)-6-chloro-2-(4-nitrophenyl)sulfonyl-3-[(E)-2-phenylethenyl]-3,4-dihydroisoquinolin-1-one
SMILESO=C1c2ccc(Cl)cc2C[C@@H](/C=C/c2ccccc2)N1S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H17ClN2O5S/c24-18-7-13-22-17(14-18)15-20(8-6-16-4-2-1-3-5-16)25(23(22)27)32(30,31)21-11-9-19(10-12-21)26(28)29/h1-14,20H,15H2/b8-6+/t20-/m1/s1
InChIKeyCCEWWGIJYZGVGY-CPSHHHPTSA-N
XLogP4.72
TPSA97.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.92
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-6-chloro-2-(4-nitrophenyl)sulfonyl-3-[(E)-2-phenylethenyl]-3,4-dihydroisoquinolin-1-one?
The IUPAC name of (3S)-6-chloro-2-(4-nitrophenyl)sulfonyl-3-[(E)-2-phenylethenyl]-3,4-dihydroisoquinolin-1-one (CID 172694219) is (3S)-6-chloro-2-(4-nitrophenyl)sulfonyl-3-[(E)-2-phenylethenyl]-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for (3S)-6-chloro-2-(4-nitrophenyl)sulfonyl-3-[(E)-2-phenylethenyl]-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for (3S)-6-chloro-2-(4-nitrophenyl)sulfonyl-3-[(E)-2-phenylethenyl]-3,4-dihydroisoquinolin-1-one is O=C1c2ccc(Cl)cc2C[C@@H](/C=C/c2ccccc2)N1S(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (3S)-6-chloro-2-(4-nitrophenyl)sulfonyl-3-[(E)-2-phenylethenyl]-3,4-dihydroisoquinolin-1-one?
The InChIKey is CCEWWGIJYZGVGY-CPSHHHPTSA-N. The full InChI is InChI=1S/C23H17ClN2O5S/c24-18-7-13-22-17(14-18)15-20(8-6-16-4-2-1-3-5-16)25(23(22)27)32(30,31)21-11-9-19(10-12-21)26(28)29/h1-14,20H,15H2/b8-6+/t20-/m1/s1.
What are the key properties of (3S)-6-chloro-2-(4-nitrophenyl)sulfonyl-3-[(E)-2-phenylethenyl]-3,4-dihydroisoquinolin-1-one?
(3S)-6-chloro-2-(4-nitrophenyl)sulfonyl-3-[(E)-2-phenylethenyl]-3,4-dihydroisoquinolin-1-one has a molecular weight of 468.92 g/mol, XLogP of 4.72, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-6-chloro-2-(4-nitrophenyl)sulfonyl-3-[(E)-2-phenylethenyl]-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 172694219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).