4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-5-yloxy)-N-[3-(oxan-4-ylmethylcarbamoyl)phenyl]sulfonylbenzamide

C47H52ClN5O6S — CID 67226756

IUPAC4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-5-yloxy)-N-[3-(oxan-4-ylmethylcarbamoyl)phenyl]sulfonylbenzamide
SMILESCC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4cccc(C(=O)NCC5CCOCC5)c4)c(Oc4ccc5[nH]ccc5c4)c3)CC2)=C(c2ccc(Cl)cc2)C1
InChIInChI=1S/C47H52ClN5O6S/c1-47(2)18-14-36(42(29-47)33-6-8-37(48)9-7-33)31-52-20-22-53(23-21-52)38-10-12-41(44(28-38)59-39-11-13-43-34(26-39)15-19-49-43)46(55)51-60(56,57)40-5-3-4-35(27-40)45(54)50-30-32-16-24-58-25-17-32/h3-13,15,19,26-28,32,49H,14,16-18,20-25,29-31H2,1-2H3,(H,50,54)(H,51,55)
InChIKeyHFDOAPBMMXPZDJ-UHFFFAOYSA-N
MW850.48 g/mol
LogP8.67
Rot. Bonds12

About 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-5-yloxy)-N-[3-(oxan-4-ylmethylcarbamoyl)phenyl]sulfonylbenzamide

4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-5-yloxy)-N-[3-(oxan-4-ylmethylcarbamoyl)phenyl]sulfonylbenzamide (PubChem CID 67226756) has the molecular formula C47H52ClN5O6S and a molecular weight of 850.48 g/mol. Its IUPAC name is 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-5-yloxy)-N-[3-(oxan-4-ylmethylcarbamoyl)phenyl]sulfonylbenzamide.

Molecular Properties

Compound Name4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-5-yloxy)-N-[3-(oxan-4-ylmethylcarbamoyl)phenyl]sulfonylbenzamide
PubChem CID67226756
Molecular FormulaC47H52ClN5O6S
Molecular Weight850.48 g/mol
Exact Mass849.33
IUPAC Name4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-5-yloxy)-N-[3-(oxan-4-ylmethylcarbamoyl)phenyl]sulfonylbenzamide
SMILESCC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4cccc(C(=O)NCC5CCOCC5)c4)c(Oc4ccc5[nH]ccc5c4)c3)CC2)=C(c2ccc(Cl)cc2)C1
InChIInChI=1S/C47H52ClN5O6S/c1-47(2)18-14-36(42(29-47)33-6-8-37(48)9-7-33)31-52-20-22-53(23-21-52)38-10-12-41(44(28-38)59-39-11-13-43-34(26-39)15-19-49-43)46(55)51-60(56,57)40-5-3-4-35(27-40)45(54)50-30-32-16-24-58-25-17-32/h3-13,15,19,26-28,32,49H,14,16-18,20-25,29-31H2,1-2H3,(H,50,54)(H,51,55)
InChIKeyHFDOAPBMMXPZDJ-UHFFFAOYSA-N
XLogP8.67
TPSA133.07 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500850.48
LogP ≤ 58.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-5-yloxy)-N-[3-(oxan-4-ylmethylcarbamoyl)phenyl]sulfonylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-5-yloxy)-N-[3-(oxan-4-ylmethylcarbamoyl)phenyl]sulfonylbenzamide?
The IUPAC name of 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-5-yloxy)-N-[3-(oxan-4-ylmethylcarbamoyl)phenyl]sulfonylbenzamide (CID 67226756) is 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-5-yloxy)-N-[3-(oxan-4-ylmethylcarbamoyl)phenyl]sulfonylbenzamide.
What is the SMILES notation for 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-5-yloxy)-N-[3-(oxan-4-ylmethylcarbamoyl)phenyl]sulfonylbenzamide?
The canonical SMILES for 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-5-yloxy)-N-[3-(oxan-4-ylmethylcarbamoyl)phenyl]sulfonylbenzamide is CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4cccc(C(=O)NCC5CCOCC5)c4)c(Oc4ccc5[nH]ccc5c4)c3)CC2)=C(c2ccc(Cl)cc2)C1.
What is the InChIKey of 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-5-yloxy)-N-[3-(oxan-4-ylmethylcarbamoyl)phenyl]sulfonylbenzamide?
The InChIKey is HFDOAPBMMXPZDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H52ClN5O6S/c1-47(2)18-14-36(42(29-47)33-6-8-37(48)9-7-33)31-52-20-22-53(23-21-52)38-10-12-41(44(28-38)59-39-11-13-43-34(26-39)15-19-49-43)46(55)51-60(56,57)40-5-3-4-35(27-40)45(54)50-30-32-16-24-58-25-17-32/h3-13,15,19,26-28,32,49H,14,16-18,20-25,29-31H2,1-2H3,(H,50,54)(H,51,55).
What are the key properties of 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-5-yloxy)-N-[3-(oxan-4-ylmethylcarbamoyl)phenyl]sulfonylbenzamide?
4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-5-yloxy)-N-[3-(oxan-4-ylmethylcarbamoyl)phenyl]sulfonylbenzamide has a molecular weight of 850.48 g/mol, XLogP of 8.67, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-5-yloxy)-N-[3-(oxan-4-ylmethylcarbamoyl)phenyl]sulfonylbenzamide is sourced from PubChem (CID 67226756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).