5-[(2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl)methylsulfonyl]-1-N,3-N-dimethylbenzene-1,3-dicarboxamide

C25H38N2O4S — CID 123242081

IUPAC5-[(2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl)methylsulfonyl]-1-N,3-N-dimethylbenzene-1,3-dicarboxamide
SMILESCNC(=O)c1cc(C(=O)NC)cc(S(=O)(=O)CC2C(C)CCC3C(C)(C)CCCC23C)c1
InChIInChI=1S/C25H38N2O4S/c1-16-8-9-21-24(2,3)10-7-11-25(21,4)20(16)15-32(30,31)19-13-17(22(28)26-5)12-18(14-19)23(29)27-6/h12-14,16,20-21H,7-11,15H2,1-6H3,(H,26,28)(H,27,29)
InChIKeyOFVCSXLCCAQHCP-UHFFFAOYSA-N
MW462.66 g/mol
LogP4.06
Rot. Bonds5

About 5-[(2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl)methylsulfonyl]-1-N,3-N-dimethylbenzene-1,3-dicarboxamide

5-[(2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl)methylsulfonyl]-1-N,3-N-dimethylbenzene-1,3-dicarboxamide (PubChem CID 123242081) has the molecular formula C25H38N2O4S and a molecular weight of 462.66 g/mol. Its IUPAC name is 5-[(2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl)methylsulfonyl]-1-N,3-N-dimethylbenzene-1,3-dicarboxamide.

Molecular Properties

Compound Name5-[(2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl)methylsulfonyl]-1-N,3-N-dimethylbenzene-1,3-dicarboxamide
PubChem CID123242081
Molecular FormulaC25H38N2O4S
Molecular Weight462.66 g/mol
Exact Mass462.26
IUPAC Name5-[(2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl)methylsulfonyl]-1-N,3-N-dimethylbenzene-1,3-dicarboxamide
SMILESCNC(=O)c1cc(C(=O)NC)cc(S(=O)(=O)CC2C(C)CCC3C(C)(C)CCCC23C)c1
InChIInChI=1S/C25H38N2O4S/c1-16-8-9-21-24(2,3)10-7-11-25(21,4)20(16)15-32(30,31)19-13-17(22(28)26-5)12-18(14-19)23(29)27-6/h12-14,16,20-21H,7-11,15H2,1-6H3,(H,26,28)(H,27,29)
InChIKeyOFVCSXLCCAQHCP-UHFFFAOYSA-N
XLogP4.06
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.66
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5-[(2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl)methylsulfonyl]-1-N,3-N-dimethylbenzene-1,3-dicarboxamide with MolForge

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Related Compounds

1-[(3,5-dimethoxyphenyl)sulfonylmethyl]-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalene
CID 144667521
(8aR)-1-ethyl-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalene
CID 91148268
2-(2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl)acetamide
CID 144565970
(1S,2R,4aS,8aS)-1-[(3,5-dimethoxyphenoxy)methyl]-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalene
CID 141410333
(1S,2S,8aR)-2,5,5,8a-tetramethyl-1-prop-2-enyl-1,2,3,4,4a,6,7,8-octahydronaphthalene
CID 57219615
1-[2-(3,5-dimethoxyphenyl)ethyl]-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalene
CID 123915245
2,5,5,8a-tetramethyl-1-[(Z)-3-methylpent-2-enyl]-1,2,3,4,4a,6,7,8-octahydronaphthalene
CID 145155251
(1S,2R,4aS,8aR)-1-(hydroxymethyl)-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-2-ol
CID 101048550
(1S,2S,4aS,8aR)-2,5,5,8a-tetramethyl-1-[(3R)-3-methylpentyl]-1,2,3,4,4a,6,7,8-octahydronaphthalene;formic acid
CID 175247701
(Z)-5-[(1R,2R,4aR,8aR)-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-3-methylpent-2-en-1-ol
CID 124521290
ethyl 5-(2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl)-3-methylpentanoate
CID 58667500
methyl (1S,2R,4aS,8aR)-2-hydroxy-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalene-1-carboxylate
CID 101048562

Frequently Asked Questions

What is the IUPAC name of 5-[(2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl)methylsulfonyl]-1-N,3-N-dimethylbenzene-1,3-dicarboxamide?
The IUPAC name of 5-[(2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl)methylsulfonyl]-1-N,3-N-dimethylbenzene-1,3-dicarboxamide (CID 123242081) is 5-[(2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl)methylsulfonyl]-1-N,3-N-dimethylbenzene-1,3-dicarboxamide.
What is the SMILES notation for 5-[(2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl)methylsulfonyl]-1-N,3-N-dimethylbenzene-1,3-dicarboxamide?
The canonical SMILES for 5-[(2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl)methylsulfonyl]-1-N,3-N-dimethylbenzene-1,3-dicarboxamide is CNC(=O)c1cc(C(=O)NC)cc(S(=O)(=O)CC2C(C)CCC3C(C)(C)CCCC23C)c1.
What is the InChIKey of 5-[(2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl)methylsulfonyl]-1-N,3-N-dimethylbenzene-1,3-dicarboxamide?
The InChIKey is OFVCSXLCCAQHCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N2O4S/c1-16-8-9-21-24(2,3)10-7-11-25(21,4)20(16)15-32(30,31)19-13-17(22(28)26-5)12-18(14-19)23(29)27-6/h12-14,16,20-21H,7-11,15H2,1-6H3,(H,26,28)(H,27,29).
What are the key properties of 5-[(2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl)methylsulfonyl]-1-N,3-N-dimethylbenzene-1,3-dicarboxamide?
5-[(2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl)methylsulfonyl]-1-N,3-N-dimethylbenzene-1,3-dicarboxamide has a molecular weight of 462.66 g/mol, XLogP of 4.06, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl)methylsulfonyl]-1-N,3-N-dimethylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 123242081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).