(3S)-6,8-dimethyl-2-(4-nitrophenyl)sulfonyl-3-[(E)-2-phenylethenyl]-3,4-dihydroisoquinolin-1-one

C25H22N2O5S — CID 172766117

IUPAC(3S)-6,8-dimethyl-2-(4-nitrophenyl)sulfonyl-3-[(E)-2-phenylethenyl]-3,4-dihydroisoquinolin-1-one
SMILESCc1cc(C)c2c(c1)C[C@@H](/C=C/c1ccccc1)N(S(=O)(=O)c1ccc([N+](=O)[O-])cc1)C2=O
InChIInChI=1S/C25H22N2O5S/c1-17-14-18(2)24-20(15-17)16-22(9-8-19-6-4-3-5-7-19)26(25(24)28)33(31,32)23-12-10-21(11-13-23)27(29)30/h3-15,22H,16H2,1-2H3/b9-8+/t22-/m1/s1
InChIKeyMIJJKRKEAKVHIK-HYGBKTPJSA-N
MW462.53 g/mol
LogP4.68
Rot. Bonds5

About (3S)-6,8-dimethyl-2-(4-nitrophenyl)sulfonyl-3-[(E)-2-phenylethenyl]-3,4-dihydroisoquinolin-1-one

(3S)-6,8-dimethyl-2-(4-nitrophenyl)sulfonyl-3-[(E)-2-phenylethenyl]-3,4-dihydroisoquinolin-1-one (PubChem CID 172766117) has the molecular formula C25H22N2O5S and a molecular weight of 462.53 g/mol. Its IUPAC name is (3S)-6,8-dimethyl-2-(4-nitrophenyl)sulfonyl-3-[(E)-2-phenylethenyl]-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name(3S)-6,8-dimethyl-2-(4-nitrophenyl)sulfonyl-3-[(E)-2-phenylethenyl]-3,4-dihydroisoquinolin-1-one
PubChem CID172766117
Molecular FormulaC25H22N2O5S
Molecular Weight462.53 g/mol
Exact Mass462.12
IUPAC Name(3S)-6,8-dimethyl-2-(4-nitrophenyl)sulfonyl-3-[(E)-2-phenylethenyl]-3,4-dihydroisoquinolin-1-one
SMILESCc1cc(C)c2c(c1)C[C@@H](/C=C/c1ccccc1)N(S(=O)(=O)c1ccc([N+](=O)[O-])cc1)C2=O
InChIInChI=1S/C25H22N2O5S/c1-17-14-18(2)24-20(15-17)16-22(9-8-19-6-4-3-5-7-19)26(25(24)28)33(31,32)23-12-10-21(11-13-23)27(29)30/h3-15,22H,16H2,1-2H3/b9-8+/t22-/m1/s1
InChIKeyMIJJKRKEAKVHIK-HYGBKTPJSA-N
XLogP4.68
TPSA97.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.53
LogP ≤ 54.68
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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Related Compounds

(2R,5S)-2-(2,4-dichlorophenyl)-3-(4-nitrophenyl)sulfonyl-5-[(E)-2-phenylethenyl]-1,3-oxazolidine
CID 66552319
5,5-dimethyl-1-(4-methylphenyl)sulfonyl-2-[(E)-2-phenylethenyl]piperidine
CID 102436377
1-(4-methylphenyl)sulfonyl-2-(4-nitrophenyl)-2,3-dihydroquinolin-4-one
CID 10432357
4-(4-methylphenyl)sulfonyl-3-[(E)-2-phenylethenyl]morpholine
CID 162411653
(3R,4S)-1-(4-methylphenyl)sulfonyl-4-phenyl-3-[(Z)-2-phenylethenyl]azetidin-2-one
CID 102167394
(2S,3R)-1-(4-methylphenyl)sulfonyl-2-(4-nitrophenyl)-3-phenylaziridine
CID 101340781
1-(4-methylphenyl)sulfonyl-3-[(4-nitrophenyl)methylidene]-2H-quinolin-4-one
CID 1207324
(2R)-1-(4-nitrophenyl)sulfonyl-2-phenylaziridine
CID 11150856
(4R)-1-(4-methylphenyl)sulfonyl-4-[(Z)-prop-1-enyl]azetidin-2-one
CID 154708498
(2R)-1-(4-methoxyphenyl)sulfonyl-2-[(E)-2-phenylethenyl]-2,3-dihydropyridin-4-one
CID 102357332
2-(4-nitrophenyl)sulfonyl-3,5-dihydro-2,3-benzodiazepine-1,4-dione
CID 24767348
1-methyl-4-nitro-2-(2-phenylethenyl)benzene
CID 816813

Frequently Asked Questions

What is the IUPAC name of (3S)-6,8-dimethyl-2-(4-nitrophenyl)sulfonyl-3-[(E)-2-phenylethenyl]-3,4-dihydroisoquinolin-1-one?
The IUPAC name of (3S)-6,8-dimethyl-2-(4-nitrophenyl)sulfonyl-3-[(E)-2-phenylethenyl]-3,4-dihydroisoquinolin-1-one (CID 172766117) is (3S)-6,8-dimethyl-2-(4-nitrophenyl)sulfonyl-3-[(E)-2-phenylethenyl]-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for (3S)-6,8-dimethyl-2-(4-nitrophenyl)sulfonyl-3-[(E)-2-phenylethenyl]-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for (3S)-6,8-dimethyl-2-(4-nitrophenyl)sulfonyl-3-[(E)-2-phenylethenyl]-3,4-dihydroisoquinolin-1-one is Cc1cc(C)c2c(c1)C[C@@H](/C=C/c1ccccc1)N(S(=O)(=O)c1ccc([N+](=O)[O-])cc1)C2=O.
What is the InChIKey of (3S)-6,8-dimethyl-2-(4-nitrophenyl)sulfonyl-3-[(E)-2-phenylethenyl]-3,4-dihydroisoquinolin-1-one?
The InChIKey is MIJJKRKEAKVHIK-HYGBKTPJSA-N. The full InChI is InChI=1S/C25H22N2O5S/c1-17-14-18(2)24-20(15-17)16-22(9-8-19-6-4-3-5-7-19)26(25(24)28)33(31,32)23-12-10-21(11-13-23)27(29)30/h3-15,22H,16H2,1-2H3/b9-8+/t22-/m1/s1.
What are the key properties of (3S)-6,8-dimethyl-2-(4-nitrophenyl)sulfonyl-3-[(E)-2-phenylethenyl]-3,4-dihydroisoquinolin-1-one?
(3S)-6,8-dimethyl-2-(4-nitrophenyl)sulfonyl-3-[(E)-2-phenylethenyl]-3,4-dihydroisoquinolin-1-one has a molecular weight of 462.53 g/mol, XLogP of 4.68, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-6,8-dimethyl-2-(4-nitrophenyl)sulfonyl-3-[(E)-2-phenylethenyl]-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 172766117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).