(3R,4S)-2-(4-methylphenyl)sulfonyl-3-naphthalen-1-yl-4-nitro-3,4-dihydroisoquinolin-1-one

C26H20N2O5S — CID 122205459

IUPAC(3R,4S)-2-(4-methylphenyl)sulfonyl-3-naphthalen-1-yl-4-nitro-3,4-dihydroisoquinolin-1-one
SMILESCc1ccc(S(=O)(=O)N2C(=O)c3ccccc3[C@H]([N+](=O)[O-])[C@H]2c2cccc3ccccc23)cc1
InChIInChI=1S/C26H20N2O5S/c1-17-13-15-19(16-14-17)34(32,33)27-24(21-12-6-8-18-7-2-3-9-20(18)21)25(28(30)31)22-10-4-5-11-23(22)26(27)29/h2-16,24-25H,1H3/t24-,25+/m1/s1
InChIKeyLISUUIBIUOVOJT-RPBOFIJWSA-N
MW472.52 g/mol
LogP5.05
Rot. Bonds4

About (3R,4S)-2-(4-methylphenyl)sulfonyl-3-naphthalen-1-yl-4-nitro-3,4-dihydroisoquinolin-1-one

(3R,4S)-2-(4-methylphenyl)sulfonyl-3-naphthalen-1-yl-4-nitro-3,4-dihydroisoquinolin-1-one (PubChem CID 122205459) has the molecular formula C26H20N2O5S and a molecular weight of 472.52 g/mol. Its IUPAC name is (3R,4S)-2-(4-methylphenyl)sulfonyl-3-naphthalen-1-yl-4-nitro-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name(3R,4S)-2-(4-methylphenyl)sulfonyl-3-naphthalen-1-yl-4-nitro-3,4-dihydroisoquinolin-1-one
PubChem CID122205459
Molecular FormulaC26H20N2O5S
Molecular Weight472.52 g/mol
Exact Mass472.11
IUPAC Name(3R,4S)-2-(4-methylphenyl)sulfonyl-3-naphthalen-1-yl-4-nitro-3,4-dihydroisoquinolin-1-one
SMILESCc1ccc(S(=O)(=O)N2C(=O)c3ccccc3[C@H]([N+](=O)[O-])[C@H]2c2cccc3ccccc23)cc1
InChIInChI=1S/C26H20N2O5S/c1-17-13-15-19(16-14-17)34(32,33)27-24(21-12-6-8-18-7-2-3-9-20(18)21)25(28(30)31)22-10-4-5-11-23(22)26(27)29/h2-16,24-25H,1H3/t24-,25+/m1/s1
InChIKeyLISUUIBIUOVOJT-RPBOFIJWSA-N
XLogP5.05
TPSA97.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.52
LogP ≤ 55.05
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'}

Analyze (3R,4S)-2-(4-methylphenyl)sulfonyl-3-naphthalen-1-yl-4-nitro-3,4-dihydroisoquinolin-1-one with MolForge

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Launch Full Analysis

Related Compounds

2-[2-[4-(4-Piperidin-1-ylsulfonylbenzoyl)piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione
CID 2860178
4-(2-(1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl)ethyl)benzenesulfonamide
CID 5046067
4-[(1,3-Dioxobenzo[de]isoquinolin-2-yl)methyl]benzenesulfonamide
CID 71602540
4-[4-(Naphthalene-2-carbonyl)piperazine-1-carbonyl]benzenesulfonamide
CID 164618737
2-({1-[(4-methylphenyl)sulfonyl]-4-piperidinyl}methyl)-1H-benzo[de]isoquinoline-1,3(2H)-dione
CID 2906211
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-[2-(4-sulfamoylphenyl)ethyl]butanamide
CID 4440865
2-(15,17-Dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaen-16-yl)ethyl-diethyl-methylazanium;4-methylbenzenesulfonate
CID 56835065
4-(4-(2-(1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl)ethyl)piperazine-1-carbonyl)-N,N-diethylbenzenesulfonamide
CID 3419602
2-(4-(Pyrrolidin-1-ylsulfonyl)benzyl)-1H-benzo[de]isoquinoline-1,3(2H)-dione
CID 56671891
N-[[2-(naphthalene-1-carbonyl)-3,4-dihydro-1H-isoquinolin-3-yl]methyl]benzenesulfonamide
CID 70683650
N-benzyl-2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinoline-6-sulfonamide
CID 177383345
(3R,4S)-7-fluoro-2-(4-methylphenyl)sulfonyl-4-nitro-3-phenyl-3,4-dihydroisoquinolin-1-one
CID 122205466

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-2-(4-methylphenyl)sulfonyl-3-naphthalen-1-yl-4-nitro-3,4-dihydroisoquinolin-1-one?
The IUPAC name of (3R,4S)-2-(4-methylphenyl)sulfonyl-3-naphthalen-1-yl-4-nitro-3,4-dihydroisoquinolin-1-one (CID 122205459) is (3R,4S)-2-(4-methylphenyl)sulfonyl-3-naphthalen-1-yl-4-nitro-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for (3R,4S)-2-(4-methylphenyl)sulfonyl-3-naphthalen-1-yl-4-nitro-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for (3R,4S)-2-(4-methylphenyl)sulfonyl-3-naphthalen-1-yl-4-nitro-3,4-dihydroisoquinolin-1-one is Cc1ccc(S(=O)(=O)N2C(=O)c3ccccc3[C@H]([N+](=O)[O-])[C@H]2c2cccc3ccccc23)cc1.
What is the InChIKey of (3R,4S)-2-(4-methylphenyl)sulfonyl-3-naphthalen-1-yl-4-nitro-3,4-dihydroisoquinolin-1-one?
The InChIKey is LISUUIBIUOVOJT-RPBOFIJWSA-N. The full InChI is InChI=1S/C26H20N2O5S/c1-17-13-15-19(16-14-17)34(32,33)27-24(21-12-6-8-18-7-2-3-9-20(18)21)25(28(30)31)22-10-4-5-11-23(22)26(27)29/h2-16,24-25H,1H3/t24-,25+/m1/s1.
What are the key properties of (3R,4S)-2-(4-methylphenyl)sulfonyl-3-naphthalen-1-yl-4-nitro-3,4-dihydroisoquinolin-1-one?
(3R,4S)-2-(4-methylphenyl)sulfonyl-3-naphthalen-1-yl-4-nitro-3,4-dihydroisoquinolin-1-one has a molecular weight of 472.52 g/mol, XLogP of 5.05, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-2-(4-methylphenyl)sulfonyl-3-naphthalen-1-yl-4-nitro-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 122205459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).