4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)-N-(2,3,4,6-tetramethylphenyl)sulfonylbenzamide;ethane

C51H72ClN5O4S — CID 159723297

IUPAC4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)-N-(2,3,4,6-tetramethylphenyl)sulfonylbenzamide;ethane
SMILESCC.CC.CC.CC.Cc1cc(C)c(S(=O)(=O)NC(=O)c2ccc(N3CCN(CC4=C(c5ccc(Cl)cc5)CCC(C)(C)C4)CC3)cc2Oc2cnc3[nH]ccc3c2)c(C)c1C
InChIInChI=1S/C43H48ClN5O4S.4C2H6/c1-27-21-28(2)40(30(4)29(27)3)54(51,52)47-42(50)38-12-11-35(23-39(38)53-36-22-32-14-16-45-41(32)46-25-36)49-19-17-48(18-20-49)26-33-24-43(5,6)15-13-37(33)31-7-9-34(44)10-8-31;4*1-2/h7-12,14,16,21-23,25H,13,15,17-20,24,26H2,1-6H3,(H,45,46)(H,47,50);4*1-2H3
InChIKeyNAHXADNDLHVUCL-UHFFFAOYSA-N
MW886.69 g/mol
LogP13.25
Rot. Bonds9

About 4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)-N-(2,3,4,6-tetramethylphenyl)sulfonylbenzamide;ethane

4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)-N-(2,3,4,6-tetramethylphenyl)sulfonylbenzamide;ethane (PubChem CID 159723297) has the molecular formula C51H72ClN5O4S and a molecular weight of 886.69 g/mol. Its IUPAC name is 4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)-N-(2,3,4,6-tetramethylphenyl)sulfonylbenzamide;ethane.

Molecular Properties

Compound Name4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)-N-(2,3,4,6-tetramethylphenyl)sulfonylbenzamide;ethane
PubChem CID159723297
Molecular FormulaC51H72ClN5O4S
Molecular Weight886.69 g/mol
Exact Mass885.50
IUPAC Name4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)-N-(2,3,4,6-tetramethylphenyl)sulfonylbenzamide;ethane
SMILESCC.CC.CC.CC.Cc1cc(C)c(S(=O)(=O)NC(=O)c2ccc(N3CCN(CC4=C(c5ccc(Cl)cc5)CCC(C)(C)C4)CC3)cc2Oc2cnc3[nH]ccc3c2)c(C)c1C
InChIInChI=1S/C43H48ClN5O4S.4C2H6/c1-27-21-28(2)40(30(4)29(27)3)54(51,52)47-42(50)38-12-11-35(23-39(38)53-36-22-32-14-16-45-41(32)46-25-36)49-19-17-48(18-20-49)26-33-24-43(5,6)15-13-37(33)31-7-9-34(44)10-8-31;4*1-2/h7-12,14,16,21-23,25H,13,15,17-20,24,26H2,1-6H3,(H,45,46)(H,47,50);4*1-2H3
InChIKeyNAHXADNDLHVUCL-UHFFFAOYSA-N
XLogP13.25
TPSA107.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500886.69
LogP ≤ 513.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)-N-(2,3,4,6-tetramethylphenyl)sulfonylbenzamide;ethane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[5-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-methylphenoxy]-1H-pyrrolo[2,3-b]pyridine;formic acid
CID 170584376
N-[[5-chloro-6-[(1,4-difluoro-4-methylcyclohexyl)methoxy]-3-pyridinyl]sulfonyl]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
CID 131971740
4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-(4-fluoro-3-nitrophenyl)sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
CID 141475771
4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoate
CID 154408855
4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-(2-cyanoethylamino)-3-methylphenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
CID 131975798
[3-[4-[[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoyl]sulfamoyl]-2-methylanilino]-2,2-dimethylpropyl] dihydrogen phosphate
CID 131975792
N-[[5-chloro-6-[[4-(fluoromethyl)piperidin-4-yl]methoxy]-3-pyridinyl]sulfonyl]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
CID 67513658
4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[3-[(4-methoxycyclohexyl)oxymethyl]-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
CID 146472650
4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-(4-morpholin-4-yl-3-nitrophenyl)sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
CID 86267542
4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R,5R)-5-methyl-1,4-dioxan-2-yl]methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
CID 86269807
4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[[5-cyano-6-(1,4-dioxan-2-ylmethoxy)-3-pyridinyl]sulfonyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
CID 56591232
N-[[5-chloro-6-[[4-fluoro-1-(oxetan-3-yl)piperidin-4-yl]methoxy]-3-pyridinyl]sulfonyl]-4-[4-[[2-(4-chlorophenyl)-5-methoxy-5-methylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
CID 87279858

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)-N-(2,3,4,6-tetramethylphenyl)sulfonylbenzamide;ethane?
The IUPAC name of 4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)-N-(2,3,4,6-tetramethylphenyl)sulfonylbenzamide;ethane (CID 159723297) is 4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)-N-(2,3,4,6-tetramethylphenyl)sulfonylbenzamide;ethane.
What is the SMILES notation for 4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)-N-(2,3,4,6-tetramethylphenyl)sulfonylbenzamide;ethane?
The canonical SMILES for 4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)-N-(2,3,4,6-tetramethylphenyl)sulfonylbenzamide;ethane is CC.CC.CC.CC.Cc1cc(C)c(S(=O)(=O)NC(=O)c2ccc(N3CCN(CC4=C(c5ccc(Cl)cc5)CCC(C)(C)C4)CC3)cc2Oc2cnc3[nH]ccc3c2)c(C)c1C.
What is the InChIKey of 4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)-N-(2,3,4,6-tetramethylphenyl)sulfonylbenzamide;ethane?
The InChIKey is NAHXADNDLHVUCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H48ClN5O4S.4C2H6/c1-27-21-28(2)40(30(4)29(27)3)54(51,52)47-42(50)38-12-11-35(23-39(38)53-36-22-32-14-16-45-41(32)46-25-36)49-19-17-48(18-20-49)26-33-24-43(5,6)15-13-37(33)31-7-9-34(44)10-8-31;4*1-2/h7-12,14,16,21-23,25H,13,15,17-20,24,26H2,1-6H3,(H,45,46)(H,47,50);4*1-2H3.
What are the key properties of 4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)-N-(2,3,4,6-tetramethylphenyl)sulfonylbenzamide;ethane?
4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)-N-(2,3,4,6-tetramethylphenyl)sulfonylbenzamide;ethane has a molecular weight of 886.69 g/mol, XLogP of 13.25, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)-N-(2,3,4,6-tetramethylphenyl)sulfonylbenzamide;ethane is sourced from PubChem (CID 159723297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).