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

C26H20N2O5S — CID 122205461

IUPAC(3R,4S)-2-(4-methylphenyl)sulfonyl-3-naphthalen-2-yl-4-nitro-3,4-dihydroisoquinolin-1-one
SMILESCc1ccc(S(=O)(=O)N2C(=O)c3ccccc3[C@H]([N+](=O)[O-])[C@H]2c2ccc3ccccc3c2)cc1
InChIInChI=1S/C26H20N2O5S/c1-17-10-14-21(15-11-17)34(32,33)27-24(20-13-12-18-6-2-3-7-19(18)16-20)25(28(30)31)22-8-4-5-9-23(22)26(27)29/h2-16,24-25H,1H3/t24-,25+/m1/s1
InChIKeyNBBGFJUBDOFJQO-RPBOFIJWSA-N
MW472.52 g/mol
LogP5.05
Rot. Bonds4

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

(3R,4S)-2-(4-methylphenyl)sulfonyl-3-naphthalen-2-yl-4-nitro-3,4-dihydroisoquinolin-1-one (PubChem CID 122205461) 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-2-yl-4-nitro-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name(3R,4S)-2-(4-methylphenyl)sulfonyl-3-naphthalen-2-yl-4-nitro-3,4-dihydroisoquinolin-1-one
PubChem CID122205461
Molecular FormulaC26H20N2O5S
Molecular Weight472.52 g/mol
Exact Mass472.11
IUPAC Name(3R,4S)-2-(4-methylphenyl)sulfonyl-3-naphthalen-2-yl-4-nitro-3,4-dihydroisoquinolin-1-one
SMILESCc1ccc(S(=O)(=O)N2C(=O)c3ccccc3[C@H]([N+](=O)[O-])[C@H]2c2ccc3ccccc3c2)cc1
InChIInChI=1S/C26H20N2O5S/c1-17-10-14-21(15-11-17)34(32,33)27-24(20-13-12-18-6-2-3-7-19(18)16-20)25(28(30)31)22-8-4-5-9-23(22)26(27)29/h2-16,24-25H,1H3/t24-,25+/m1/s1
InChIKeyNBBGFJUBDOFJQO-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-2-yl-4-nitro-3,4-dihydroisoquinolin-1-one with MolForge

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Launch Full Analysis

Related Compounds

N-(2-naphthalen-2-ylethyl)-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide
CID 71456567
4-(2-(1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl)ethyl)benzenesulfonamide
CID 5046067
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
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
N-[2-[benzyl(isopropyl)amino]ethyl]-2-tosyl-3,4-dihydro-1H-isoquinoline-6-carboxamide
CID 45479160
N-[[2-(naphthalene-1-carbonyl)-3,4-dihydro-1H-isoquinolin-3-yl]methyl]benzenesulfonamide
CID 70683650
2-[2-(dimethylamino)ethyl]-N-[(4-methylphenyl)methyl]-1,3-dioxobenzo[de]isoquinoline-6-sulfonamide
CID 177383348
N-[(4-methylphenyl)methyl]-1,3-dioxo-2-(2-piperidin-1-ylethyl)benzo[de]isoquinoline-6-sulfonamide
CID 177383360
N-[2-[benzyl(isopropyl)amino]ethyl]-2-tosyl-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 45479164
(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-2-yl-4-nitro-3,4-dihydroisoquinolin-1-one?
The IUPAC name of (3R,4S)-2-(4-methylphenyl)sulfonyl-3-naphthalen-2-yl-4-nitro-3,4-dihydroisoquinolin-1-one (CID 122205461) is (3R,4S)-2-(4-methylphenyl)sulfonyl-3-naphthalen-2-yl-4-nitro-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for (3R,4S)-2-(4-methylphenyl)sulfonyl-3-naphthalen-2-yl-4-nitro-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for (3R,4S)-2-(4-methylphenyl)sulfonyl-3-naphthalen-2-yl-4-nitro-3,4-dihydroisoquinolin-1-one is Cc1ccc(S(=O)(=O)N2C(=O)c3ccccc3[C@H]([N+](=O)[O-])[C@H]2c2ccc3ccccc3c2)cc1.
What is the InChIKey of (3R,4S)-2-(4-methylphenyl)sulfonyl-3-naphthalen-2-yl-4-nitro-3,4-dihydroisoquinolin-1-one?
The InChIKey is NBBGFJUBDOFJQO-RPBOFIJWSA-N. The full InChI is InChI=1S/C26H20N2O5S/c1-17-10-14-21(15-11-17)34(32,33)27-24(20-13-12-18-6-2-3-7-19(18)16-20)25(28(30)31)22-8-4-5-9-23(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-2-yl-4-nitro-3,4-dihydroisoquinolin-1-one?
(3R,4S)-2-(4-methylphenyl)sulfonyl-3-naphthalen-2-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-2-yl-4-nitro-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 122205461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).