(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

C38H35ClN2O5S2 — CID 137465688

IUPAC(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
SMILESCc1ccc(C2CC(=O)[C@@H]3CN(S(=O)(=O)c4ccc(C)cc4)C(c4cccc5ccccc45)C[C@@H]3N2S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C38H35ClN2O5S2/c1-25-10-14-28(15-11-25)35-23-38(42)34-24-40(47(43,44)30-18-12-26(2)13-19-30)36(33-9-5-7-27-6-3-4-8-32(27)33)22-37(34)41(35)48(45,46)31-20-16-29(39)17-21-31/h3-21,34-37H,22-24H2,1-2H3/t34-,35?,36?,37+/m1/s1
InChIKeySQCURWGBSCJMHJ-VBPBIINZSA-N
MW699.29 g/mol
LogP7.64
Rot. Bonds6

About (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

(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 (PubChem CID 137465688) has the molecular formula C38H35ClN2O5S2 and a molecular weight of 699.29 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID137465688
Molecular FormulaC38H35ClN2O5S2
Molecular Weight699.29 g/mol
Exact Mass698.17
IUPAC Name(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
SMILESCc1ccc(C2CC(=O)[C@@H]3CN(S(=O)(=O)c4ccc(C)cc4)C(c4cccc5ccccc45)C[C@@H]3N2S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C38H35ClN2O5S2/c1-25-10-14-28(15-11-25)35-23-38(42)34-24-40(47(43,44)30-18-12-26(2)13-19-30)36(33-9-5-7-27-6-3-4-8-32(27)33)22-37(34)41(35)48(45,46)31-20-16-29(39)17-21-31/h3-21,34-37H,22-24H2,1-2H3/t34-,35?,36?,37+/m1/s1
InChIKeySQCURWGBSCJMHJ-VBPBIINZSA-N
XLogP7.64
TPSA91.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.29
LogP ≤ 57.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(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)-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)-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
(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
(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
(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
(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)-2-(2-chlorophenyl)-1-(4-methylphenyl)sulfonylaziridine
CID 71663240
(2S,4S)-2,7-bis(4-ethylphenyl)-1,6-bis-(4-methylphenyl)sulfonyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-4-ol
CID 53384242
(2S)-1-(4-methylphenyl)sulfonyl-4-[(2R,5S)-1-(4-methylphenyl)sulfonyl-5-naphthalen-1-ylpyrrolidin-2-yl]-2-naphthalen-1-yl-2,3-dihydropyrrole
CID 102435342
1-(4-methylphenyl)sulfonyl-2-phenylaziridine
CID 576319

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1ccc(C2CC(=O)[C@@H]3CN(S(=O)(=O)c4ccc(C)cc4)C(c4cccc5ccccc45)C[C@@H]3N2S(=O)(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of (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?
The InChIKey is SQCURWGBSCJMHJ-VBPBIINZSA-N. The full InChI is InChI=1S/C38H35ClN2O5S2/c1-25-10-14-28(15-11-25)35-23-38(42)34-24-40(47(43,44)30-18-12-26(2)13-19-30)36(33-9-5-7-27-6-3-4-8-32(27)33)22-37(34)41(35)48(45,46)31-20-16-29(39)17-21-31/h3-21,34-37H,22-24H2,1-2H3/t34-,35?,36?,37+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 699.29 g/mol, XLogP of 7.64, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 137465688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).