8-methoxy-1'-(4-methylphenyl)sulfonylspiro[5,11-dihydrobenzo[b]carbazole-6,4'-piperidine]

C28H28N2O3S — CID 70198581

IUPAC8-methoxy-1'-(4-methylphenyl)sulfonylspiro[5,11-dihydrobenzo[b]carbazole-6,4'-piperidine]
SMILESCOc1ccc2c(c1)C1(CCN(S(=O)(=O)c3ccc(C)cc3)CC1)c1[nH]c3ccccc3c1C2
InChIInChI=1S/C28H28N2O3S/c1-19-7-11-22(12-8-19)34(31,32)30-15-13-28(14-16-30)25-18-21(33-2)10-9-20(25)17-24-23-5-3-4-6-26(23)29-27(24)28/h3-12,18,29H,13-17H2,1-2H3
InChIKeyWIBMQGHWCIQXGR-UHFFFAOYSA-N
MW472.61 g/mol
LogP5.16
Rot. Bonds3

About 8-methoxy-1'-(4-methylphenyl)sulfonylspiro[5,11-dihydrobenzo[b]carbazole-6,4'-piperidine]

8-methoxy-1'-(4-methylphenyl)sulfonylspiro[5,11-dihydrobenzo[b]carbazole-6,4'-piperidine] (PubChem CID 70198581) has the molecular formula C28H28N2O3S and a molecular weight of 472.61 g/mol. Its IUPAC name is 8-methoxy-1'-(4-methylphenyl)sulfonylspiro[5,11-dihydrobenzo[b]carbazole-6,4'-piperidine].

Molecular Properties

Compound Name8-methoxy-1'-(4-methylphenyl)sulfonylspiro[5,11-dihydrobenzo[b]carbazole-6,4'-piperidine]
PubChem CID70198581
Molecular FormulaC28H28N2O3S
Molecular Weight472.61 g/mol
Exact Mass472.18
IUPAC Name8-methoxy-1'-(4-methylphenyl)sulfonylspiro[5,11-dihydrobenzo[b]carbazole-6,4'-piperidine]
SMILESCOc1ccc2c(c1)C1(CCN(S(=O)(=O)c3ccc(C)cc3)CC1)c1[nH]c3ccccc3c1C2
InChIInChI=1S/C28H28N2O3S/c1-19-7-11-22(12-8-19)34(31,32)30-15-13-28(14-16-30)25-18-21(33-2)10-9-20(25)17-24-23-5-3-4-6-26(23)29-27(24)28/h3-12,18,29H,13-17H2,1-2H3
InChIKeyWIBMQGHWCIQXGR-UHFFFAOYSA-N
XLogP5.16
TPSA62.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.61
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-5-methoxy-1'-(4-methylphenyl)sulfonylspiro[1H-indole-3,3'-pyrrolidine]-2-one
CID 95103783
2-[4-ethenyl-1-(4-methylphenyl)sulfonylpiperidin-4-yl]-4-methoxyphenol
CID 10949089
(3S)-5-methoxy-1'-(4-methoxyphenyl)sulfonylspiro[1H-indole-3,3'-pyrrolidine]-2-one
CID 95103788
3-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-2-methyl-1H-indole
CID 113087340
3-[[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]methyl]-2-methyl-1H-indole
CID 113086654
(3S)-1'-(4-fluorophenyl)sulfonyl-5-methoxyspiro[1H-indole-3,3'-pyrrolidine]-2-one
CID 95103781
18-methoxy-1-methyl-3,13-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-2(10),4,6,8,16(21),17,19-heptaene
CID 72722716
12-methoxy-2-methyl-4-(4-methylphenyl)sulfonyl-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraene-3,5-dione
CID 3803519
(1S)-1-methyl-2-(4-methylphenyl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 95988361
1-(2-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 102267222
5-methoxy-3-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-1H-indole
CID 113087575
2-methyl-3-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methyl]-1H-indole
CID 113086652

Frequently Asked Questions

What is the IUPAC name of 8-methoxy-1'-(4-methylphenyl)sulfonylspiro[5,11-dihydrobenzo[b]carbazole-6,4'-piperidine]?
The IUPAC name of 8-methoxy-1'-(4-methylphenyl)sulfonylspiro[5,11-dihydrobenzo[b]carbazole-6,4'-piperidine] (CID 70198581) is 8-methoxy-1'-(4-methylphenyl)sulfonylspiro[5,11-dihydrobenzo[b]carbazole-6,4'-piperidine].
What is the SMILES notation for 8-methoxy-1'-(4-methylphenyl)sulfonylspiro[5,11-dihydrobenzo[b]carbazole-6,4'-piperidine]?
The canonical SMILES for 8-methoxy-1'-(4-methylphenyl)sulfonylspiro[5,11-dihydrobenzo[b]carbazole-6,4'-piperidine] is COc1ccc2c(c1)C1(CCN(S(=O)(=O)c3ccc(C)cc3)CC1)c1[nH]c3ccccc3c1C2.
What is the InChIKey of 8-methoxy-1'-(4-methylphenyl)sulfonylspiro[5,11-dihydrobenzo[b]carbazole-6,4'-piperidine]?
The InChIKey is WIBMQGHWCIQXGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O3S/c1-19-7-11-22(12-8-19)34(31,32)30-15-13-28(14-16-30)25-18-21(33-2)10-9-20(25)17-24-23-5-3-4-6-26(23)29-27(24)28/h3-12,18,29H,13-17H2,1-2H3.
What are the key properties of 8-methoxy-1'-(4-methylphenyl)sulfonylspiro[5,11-dihydrobenzo[b]carbazole-6,4'-piperidine]?
8-methoxy-1'-(4-methylphenyl)sulfonylspiro[5,11-dihydrobenzo[b]carbazole-6,4'-piperidine] has a molecular weight of 472.61 g/mol, XLogP of 5.16, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methoxy-1'-(4-methylphenyl)sulfonylspiro[5,11-dihydrobenzo[b]carbazole-6,4'-piperidine] is sourced from PubChem (CID 70198581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).