2-(4-methylphenyl)sulfonyl-4-(naphthalene-1-carbonyl)-1,3,4,5,6,7-hexahydroisoquinolin-8-one

C27H25NO4S — CID 73292278

IUPAC2-(4-methylphenyl)sulfonyl-4-(naphthalene-1-carbonyl)-1,3,4,5,6,7-hexahydroisoquinolin-8-one
SMILESCc1ccc(S(=O)(=O)N2CC3=C(CCCC3=O)C(C(=O)c3cccc4ccccc34)C2)cc1
InChIInChI=1S/C27H25NO4S/c1-18-12-14-20(15-13-18)33(31,32)28-16-24-22(9-5-11-26(24)29)25(17-28)27(30)23-10-4-7-19-6-2-3-8-21(19)23/h2-4,6-8,10,12-15,25H,5,9,11,16-17H2,1H3
InChIKeyDDLQKNXKBGYUSA-UHFFFAOYSA-N
MW459.57 g/mol
LogP4.70
Rot. Bonds4

About 2-(4-methylphenyl)sulfonyl-4-(naphthalene-1-carbonyl)-1,3,4,5,6,7-hexahydroisoquinolin-8-one

2-(4-methylphenyl)sulfonyl-4-(naphthalene-1-carbonyl)-1,3,4,5,6,7-hexahydroisoquinolin-8-one (PubChem CID 73292278) has the molecular formula C27H25NO4S and a molecular weight of 459.57 g/mol. Its IUPAC name is 2-(4-methylphenyl)sulfonyl-4-(naphthalene-1-carbonyl)-1,3,4,5,6,7-hexahydroisoquinolin-8-one.

Molecular Properties

Compound Name2-(4-methylphenyl)sulfonyl-4-(naphthalene-1-carbonyl)-1,3,4,5,6,7-hexahydroisoquinolin-8-one
PubChem CID73292278
Molecular FormulaC27H25NO4S
Molecular Weight459.57 g/mol
Exact Mass459.15
IUPAC Name2-(4-methylphenyl)sulfonyl-4-(naphthalene-1-carbonyl)-1,3,4,5,6,7-hexahydroisoquinolin-8-one
SMILESCc1ccc(S(=O)(=O)N2CC3=C(CCCC3=O)C(C(=O)c3cccc4ccccc34)C2)cc1
InChIInChI=1S/C27H25NO4S/c1-18-12-14-20(15-13-18)33(31,32)28-16-24-22(9-5-11-26(24)29)25(17-28)27(30)23-10-4-7-19-6-2-3-8-21(19)23/h2-4,6-8,10,12-15,25H,5,9,11,16-17H2,1H3
InChIKeyDDLQKNXKBGYUSA-UHFFFAOYSA-N
XLogP4.70
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.57
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(4-methylphenyl)sulfonyl-4-(naphthalene-1-carbonyl)-1,3,4,5,6,7-hexahydroisoquinolin-8-one with MolForge

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Related Compounds

2-[(3R,4R,4aS,8aR)-4-methyl-2-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-yl]-1-phenylethanone
CID 42627927
1-[1-(4-methylphenyl)sulfonyl-2-naphthalen-1-yl-3,6-dihydro-2H-pyridin-5-yl]ethanone
CID 11560493
1-[4-(3,4-Dihydro-1H-isoquinoline-2-sulfonyl)-phenyl]-ethanone
CID 863776
2-({1-[(4-methylphenyl)sulfonyl]-4-piperidinyl}methyl)-1H-benzo[de]isoquinoline-1,3(2H)-dione
CID 2906211
2-(2-naphthylmethyl)-1,1-dioxo-3H-1$l^{6},2-benzothiazin-4-one
CID 509130
1-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)anthracene-9,10-dione
CID 154697560
1-((4-Methylpiperidin-1-yl)sulfonyl)anthracene-9,10-dione
CID 3638716
[(3S,4R)-1-(4-methylphenyl)sulfonyl-4-[(E)-3-phenylprop-1-enyl]pyrrolidin-3-yl]-phenylmethanone
CID 46930114
1-[(2S)-1-(4-methylphenyl)sulfonyl-2-naphthalen-1-yl-3,6-dihydro-2H-pyridin-5-yl]ethanone
CID 155537003
2-ethyl-7-fluoro-3-(naphthalene-2-carbonyl)-1,1-dioxo-3H-1lambda6,2-benzothiazin-4-one
CID 91372025
8-(2,4-Difluorophenyl)-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoquinolin-4-one
CID 117912726
2-ethyl-6-fluoro-3-(naphthalene-2-carbonyl)-1,1-dioxo-3H-1lambda6,2-benzothiazin-4-one
CID 123345012

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)sulfonyl-4-(naphthalene-1-carbonyl)-1,3,4,5,6,7-hexahydroisoquinolin-8-one?
The IUPAC name of 2-(4-methylphenyl)sulfonyl-4-(naphthalene-1-carbonyl)-1,3,4,5,6,7-hexahydroisoquinolin-8-one (CID 73292278) is 2-(4-methylphenyl)sulfonyl-4-(naphthalene-1-carbonyl)-1,3,4,5,6,7-hexahydroisoquinolin-8-one.
What is the SMILES notation for 2-(4-methylphenyl)sulfonyl-4-(naphthalene-1-carbonyl)-1,3,4,5,6,7-hexahydroisoquinolin-8-one?
The canonical SMILES for 2-(4-methylphenyl)sulfonyl-4-(naphthalene-1-carbonyl)-1,3,4,5,6,7-hexahydroisoquinolin-8-one is Cc1ccc(S(=O)(=O)N2CC3=C(CCCC3=O)C(C(=O)c3cccc4ccccc34)C2)cc1.
What is the InChIKey of 2-(4-methylphenyl)sulfonyl-4-(naphthalene-1-carbonyl)-1,3,4,5,6,7-hexahydroisoquinolin-8-one?
The InChIKey is DDLQKNXKBGYUSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25NO4S/c1-18-12-14-20(15-13-18)33(31,32)28-16-24-22(9-5-11-26(24)29)25(17-28)27(30)23-10-4-7-19-6-2-3-8-21(19)23/h2-4,6-8,10,12-15,25H,5,9,11,16-17H2,1H3.
What are the key properties of 2-(4-methylphenyl)sulfonyl-4-(naphthalene-1-carbonyl)-1,3,4,5,6,7-hexahydroisoquinolin-8-one?
2-(4-methylphenyl)sulfonyl-4-(naphthalene-1-carbonyl)-1,3,4,5,6,7-hexahydroisoquinolin-8-one has a molecular weight of 459.57 g/mol, XLogP of 4.70, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)sulfonyl-4-(naphthalene-1-carbonyl)-1,3,4,5,6,7-hexahydroisoquinolin-8-one is sourced from PubChem (CID 73292278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).