12-cyclohexyl-4-(4-methoxyphenyl)sulfonyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene

C27H32N2O3S — CID 3260496

IUPAC12-cyclohexyl-4-(4-methoxyphenyl)sulfonyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene
SMILESCOc1ccc(S(=O)(=O)N2CCn3c4c(c5cc(C6CCCCC6)ccc53)CCCC42)cc1
InChIInChI=1S/C27H32N2O3S/c1-32-21-11-13-22(14-12-21)33(30,31)29-17-16-28-25-15-10-20(19-6-3-2-4-7-19)18-24(25)23-8-5-9-26(29)27(23)28/h10-15,18-19,26H,2-9,16-17H2,1H3
InChIKeyAIMHTSNVEVBQDO-UHFFFAOYSA-N
MW464.63 g/mol
LogP5.78
Rot. Bonds4

About 12-cyclohexyl-4-(4-methoxyphenyl)sulfonyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene

12-cyclohexyl-4-(4-methoxyphenyl)sulfonyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene (PubChem CID 3260496) has the molecular formula C27H32N2O3S and a molecular weight of 464.63 g/mol. Its IUPAC name is 12-cyclohexyl-4-(4-methoxyphenyl)sulfonyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene.

Molecular Properties

Compound Name12-cyclohexyl-4-(4-methoxyphenyl)sulfonyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene
PubChem CID3260496
Molecular FormulaC27H32N2O3S
Molecular Weight464.63 g/mol
Exact Mass464.21
IUPAC Name12-cyclohexyl-4-(4-methoxyphenyl)sulfonyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene
SMILESCOc1ccc(S(=O)(=O)N2CCn3c4c(c5cc(C6CCCCC6)ccc53)CCCC42)cc1
InChIInChI=1S/C27H32N2O3S/c1-32-21-11-13-22(14-12-21)33(30,31)29-17-16-28-25-15-10-20(19-6-3-2-4-7-19)18-24(25)23-8-5-9-26(29)27(23)28/h10-15,18-19,26H,2-9,16-17H2,1H3
InChIKeyAIMHTSNVEVBQDO-UHFFFAOYSA-N
XLogP5.78
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.63
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

(5S)-12-cyclohexyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene-4-carbaldehyde
CID 2246137
12-(4-methoxyphenoxy)-4-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene
CID 118081889
(2S)-1-(benzenesulfonyl)-2-(4-methoxyphenyl)azepane
CID 38257339
(2R)-1-(benzenesulfonyl)-2-(4-methoxyphenyl)azepane
CID 38257342
(2-chlorophenyl)-[(5S)-12-cyclohexyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]methanone
CID 6567138
4-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]sulfonylbenzamide
CID 27304150
dimethyl 5-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]sulfonylbenzene-1,3-dicarboxylate
CID 26545109
2-(4-methoxyphenyl)-1-(4-nitrophenyl)sulfonylazepane
CID 53096146
1-(4-bromophenyl)sulfonyl-2-(4-methoxyphenyl)pyrrolidine
CID 17486697
14-cyclohexyl-6,10-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11(16),12,14-tetraene
CID 3137842
(2S)-2-(3-fluorophenyl)-1-(4-methoxyphenyl)sulfonylazepane
CID 95078943
2-(3-fluorophenyl)-1-(4-methoxyphenyl)sulfonylazepane
CID 53096130

Frequently Asked Questions

What is the IUPAC name of 12-cyclohexyl-4-(4-methoxyphenyl)sulfonyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene?
The IUPAC name of 12-cyclohexyl-4-(4-methoxyphenyl)sulfonyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene (CID 3260496) is 12-cyclohexyl-4-(4-methoxyphenyl)sulfonyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene.
What is the SMILES notation for 12-cyclohexyl-4-(4-methoxyphenyl)sulfonyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene?
The canonical SMILES for 12-cyclohexyl-4-(4-methoxyphenyl)sulfonyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene is COc1ccc(S(=O)(=O)N2CCn3c4c(c5cc(C6CCCCC6)ccc53)CCCC42)cc1.
What is the InChIKey of 12-cyclohexyl-4-(4-methoxyphenyl)sulfonyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene?
The InChIKey is AIMHTSNVEVBQDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O3S/c1-32-21-11-13-22(14-12-21)33(30,31)29-17-16-28-25-15-10-20(19-6-3-2-4-7-19)18-24(25)23-8-5-9-26(29)27(23)28/h10-15,18-19,26H,2-9,16-17H2,1H3.
What are the key properties of 12-cyclohexyl-4-(4-methoxyphenyl)sulfonyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene?
12-cyclohexyl-4-(4-methoxyphenyl)sulfonyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene has a molecular weight of 464.63 g/mol, XLogP of 5.78, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-cyclohexyl-4-(4-methoxyphenyl)sulfonyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene is sourced from PubChem (CID 3260496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).