(4aR,8aS)-2-(3-chlorophenyl)-6-(4-chlorophenyl)sulfonyl-7-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one

C34H32Cl2N2O5S2 — CID 137465664

IUPAC(4aR,8aS)-2-(3-chlorophenyl)-6-(4-chlorophenyl)sulfonyl-7-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one
SMILESCc1ccc(C2C[C@H]3[C@@H](CN2S(=O)(=O)c2ccc(Cl)cc2)C(=O)CC(c2cccc(Cl)c2)N3S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C34H32Cl2N2O5S2/c1-22-6-10-24(11-7-22)31-19-33-30(21-37(31)44(40,41)28-16-12-26(35)13-17-28)34(39)20-32(25-4-3-5-27(36)18-25)38(33)45(42,43)29-14-8-23(2)9-15-29/h3-18,30-33H,19-21H2,1-2H3/t30-,31?,32?,33+/m1/s1
InChIKeyNARBQHKKDUTMCT-SLENPKPJSA-N
MW683.68 g/mol
LogP7.14
Rot. Bonds6

About (4aR,8aS)-2-(3-chlorophenyl)-6-(4-chlorophenyl)sulfonyl-7-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one

(4aR,8aS)-2-(3-chlorophenyl)-6-(4-chlorophenyl)sulfonyl-7-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one (PubChem CID 137465664) has the molecular formula C34H32Cl2N2O5S2 and a molecular weight of 683.68 g/mol. Its IUPAC name is (4aR,8aS)-2-(3-chlorophenyl)-6-(4-chlorophenyl)sulfonyl-7-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one.

Molecular Properties

Compound Name(4aR,8aS)-2-(3-chlorophenyl)-6-(4-chlorophenyl)sulfonyl-7-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one
PubChem CID137465664
Molecular FormulaC34H32Cl2N2O5S2
Molecular Weight683.68 g/mol
Exact Mass682.11
IUPAC Name(4aR,8aS)-2-(3-chlorophenyl)-6-(4-chlorophenyl)sulfonyl-7-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one
SMILESCc1ccc(C2C[C@H]3[C@@H](CN2S(=O)(=O)c2ccc(Cl)cc2)C(=O)CC(c2cccc(Cl)c2)N3S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C34H32Cl2N2O5S2/c1-22-6-10-24(11-7-22)31-19-33-30(21-37(31)44(40,41)28-16-12-26(35)13-17-28)34(39)20-32(25-4-3-5-27(36)18-25)38(33)45(42,43)29-14-8-23(2)9-15-29/h3-18,30-33H,19-21H2,1-2H3/t30-,31?,32?,33+/m1/s1
InChIKeyNARBQHKKDUTMCT-SLENPKPJSA-N
XLogP7.14
TPSA91.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.68
LogP ≤ 57.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4aR,8aS)-2-(3-chlorophenyl)-6-(4-chlorophenyl)sulfonyl-7-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S,4aR,7S,8aS)-2-(4-chlorophenyl)-1,6-bis-(4-methylphenyl)sulfonyl-7-phenyl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one
CID 51359283
(2S,4aR,7S,8aS)-7-(4-chlorophenyl)-2-(4-methylphenyl)-1,6-bis-(4-methylphenyl)sulfonyl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one
CID 46904375
(2S,4aR,7S,8aS)-6-(4-chlorophenyl)sulfonyl-2-(3-methylphenyl)-7-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one;(2S,4aR,7S,8aS)-7-(4-ethylphenyl)-2-(3-methylphenyl)-1,6-bis-(4-methylphenyl)sulfonyl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one;(2S,4aR,7S,8aS)-7-(4-ethylphenyl)-2-(4-methylphenyl)-1,6-bis-(4-methylphenyl)sulfonyl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one
CID 159274386
(4aR,8aS)-1-(4-chlorophenyl)sulfonyl-2-(4-methylphenyl)-6-(4-methylphenyl)sulfonyl-7-naphthalen-1-yl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one
CID 137465688
(2S,4aR,7S,8aS)-7-(4-chlorophenyl)-1,6-bis-(4-methylphenyl)sulfonyl-2-naphthalen-1-yl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one
CID 46904377
(2S,4aR,7S,8aS)-1-(4-bromophenyl)sulfonyl-6-(4-methylphenyl)sulfonyl-2,7-diphenyl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one
CID 51359275
(2S,4aR,7S,8aS)-1-(benzenesulfonyl)-2-(4-methoxyphenyl)-7-(4-methylphenyl)-6-(4-methylphenyl)sulfonyl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one
CID 140958121
(4aR,8aS)-7-(4-ethylphenyl)-2-(2-fluorophenyl)-1,6-bis-(4-methylphenyl)sulfonyl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one
CID 137465584
1-(4-methylphenyl)sulfonyl-2-phenylaziridine
CID 576319
(3S,4R,6S)-6-(3-chlorophenyl)-1-(4-methylphenyl)sulfonyl-4-propylsulfanylpiperidine-3-carboxylic acid
CID 155555913
5-(4-chlorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
CID 78141035
(3S,4R,6S)-6-(3-chlorophenyl)-4-hexylsulfanyl-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 155555266

Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-2-(3-chlorophenyl)-6-(4-chlorophenyl)sulfonyl-7-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one?
The IUPAC name of (4aR,8aS)-2-(3-chlorophenyl)-6-(4-chlorophenyl)sulfonyl-7-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one (CID 137465664) is (4aR,8aS)-2-(3-chlorophenyl)-6-(4-chlorophenyl)sulfonyl-7-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one.
What is the SMILES notation for (4aR,8aS)-2-(3-chlorophenyl)-6-(4-chlorophenyl)sulfonyl-7-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one?
The canonical SMILES for (4aR,8aS)-2-(3-chlorophenyl)-6-(4-chlorophenyl)sulfonyl-7-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one is Cc1ccc(C2C[C@H]3[C@@H](CN2S(=O)(=O)c2ccc(Cl)cc2)C(=O)CC(c2cccc(Cl)c2)N3S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of (4aR,8aS)-2-(3-chlorophenyl)-6-(4-chlorophenyl)sulfonyl-7-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one?
The InChIKey is NARBQHKKDUTMCT-SLENPKPJSA-N. The full InChI is InChI=1S/C34H32Cl2N2O5S2/c1-22-6-10-24(11-7-22)31-19-33-30(21-37(31)44(40,41)28-16-12-26(35)13-17-28)34(39)20-32(25-4-3-5-27(36)18-25)38(33)45(42,43)29-14-8-23(2)9-15-29/h3-18,30-33H,19-21H2,1-2H3/t30-,31?,32?,33+/m1/s1.
What are the key properties of (4aR,8aS)-2-(3-chlorophenyl)-6-(4-chlorophenyl)sulfonyl-7-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one?
(4aR,8aS)-2-(3-chlorophenyl)-6-(4-chlorophenyl)sulfonyl-7-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one has a molecular weight of 683.68 g/mol, XLogP of 7.14, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-2-(3-chlorophenyl)-6-(4-chlorophenyl)sulfonyl-7-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one is sourced from PubChem (CID 137465664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).