4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-4-yloxy)-N-[4-[(4-methylpiperazin-1-yl)amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide

C46H51ClF3N7O6S2 — CID 53262425

IUPAC4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-4-yloxy)-N-[4-[(4-methylpiperazin-1-yl)amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
SMILESCN1CCN(Nc2ccc(S(=O)(=O)NC(=O)c3ccc(N4CCN(CC5=C(c6ccc(Cl)cc6)CC(C)(C)CC5)CC4)cc3Oc3cccc4[nH]ccc34)cc2S(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C46H51ClF3N7O6S2/c1-45(2)17-15-32(38(29-45)31-7-9-33(47)10-8-31)30-55-21-23-56(24-22-55)34-11-13-37(42(27-34)63-41-6-4-5-39-36(41)16-18-51-39)44(58)53-65(61,62)35-12-14-40(52-57-25-19-54(3)20-26-57)43(28-35)64(59,60)46(48,49)50/h4-14,16,18,27-28,51-52H,15,17,19-26,29-30H2,1-3H3,(H,53,58)
InChIKeyWRLFTPLREDDPRW-UHFFFAOYSA-N
MW954.54 g/mol
LogP8.39
Rot. Bonds12

About 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-4-yloxy)-N-[4-[(4-methylpiperazin-1-yl)amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide

4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-4-yloxy)-N-[4-[(4-methylpiperazin-1-yl)amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide (PubChem CID 53262425) has the molecular formula C46H51ClF3N7O6S2 and a molecular weight of 954.54 g/mol. Its IUPAC name is 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-4-yloxy)-N-[4-[(4-methylpiperazin-1-yl)amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide.

Molecular Properties

Compound Name4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-4-yloxy)-N-[4-[(4-methylpiperazin-1-yl)amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
PubChem CID53262425
Molecular FormulaC46H51ClF3N7O6S2
Molecular Weight954.54 g/mol
Exact Mass953.30
IUPAC Name4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-4-yloxy)-N-[4-[(4-methylpiperazin-1-yl)amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
SMILESCN1CCN(Nc2ccc(S(=O)(=O)NC(=O)c3ccc(N4CCN(CC5=C(c6ccc(Cl)cc6)CC(C)(C)CC5)CC4)cc3Oc3cccc4[nH]ccc34)cc2S(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C46H51ClF3N7O6S2/c1-45(2)17-15-32(38(29-45)31-7-9-33(47)10-8-31)30-55-21-23-56(24-22-55)34-11-13-37(42(27-34)63-41-6-4-5-39-36(41)16-18-51-39)44(58)53-65(61,62)35-12-14-40(52-57-25-19-54(3)20-26-57)43(28-35)64(59,60)46(48,49)50/h4-14,16,18,27-28,51-52H,15,17,19-26,29-30H2,1-3H3,(H,53,58)
InChIKeyWRLFTPLREDDPRW-UHFFFAOYSA-N
XLogP8.39
TPSA147.39 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500954.54
LogP ≤ 58.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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

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Related Compounds

2-(2-chloro-4-hydroxyphenoxy)-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-methylpiperazin-1-yl)amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
CID 87316184
4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-hydroxy-1-methylpiperidin-4-yl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-indol-4-yloxy)benzamide
CID 53261813
4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-4-yloxy)-N-[3-nitro-4-(3-pyrrolidin-1-ylpropylamino)phenyl]sulfonylbenzamide
CID 67226422
4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[3-(dimethylamino)propylamino]-3-methylphenyl]sulfonyl-2-(1H-indol-4-yloxy)benzamide
CID 131976023
4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-4-yloxy)-N-[4-[[1-(2-methoxyethyl)piperidin-4-yl]amino]-3-methylphenyl]sulfonylbenzamide
CID 131976081
4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(1,1-dioxothian-4-yl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-indol-4-yloxy)benzamide
CID 87315748
4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-(hydroxyamino)-4-[2-(oxan-4-yl)ethoxy]phenyl]sulfonyl-2-(1H-indol-4-yloxy)benzamide
CID 131975959
4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[1-(3-hydroxypropyl)piperidin-4-yl]amino]-3-nitrophenyl]sulfonyl-2-(1H-indol-4-yloxy)benzamide
CID 53262005
4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-4-yloxy)-N-[4-(3-morpholin-4-ylpropylamino)-3-nitrophenyl]sulfonylbenzamide
CID 67225911
4-[4-[[2-(4-chlorophenyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-4-yloxy)-N-[3-methyl-4-[(1-methylpiperidin-4-yl)amino]phenyl]sulfonylbenzamide
CID 131975889
4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-5-yloxy)-N-[3-methyl-4-[2-(4-methylpiperazin-1-yl)ethylamino]phenyl]sulfonylbenzamide
CID 131976141
4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)amino]-3-nitrophenyl]sulfonyl-2-[(6-fluoro-1H-indol-5-yl)oxy]benzamide
CID 87316211

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-4-yloxy)-N-[4-[(4-methylpiperazin-1-yl)amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide?
The IUPAC name of 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-4-yloxy)-N-[4-[(4-methylpiperazin-1-yl)amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide (CID 53262425) is 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-4-yloxy)-N-[4-[(4-methylpiperazin-1-yl)amino]-3-(trifluoromethylsulfonyl)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-4-yloxy)-N-[4-[(4-methylpiperazin-1-yl)amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide?
The canonical SMILES for 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-4-yloxy)-N-[4-[(4-methylpiperazin-1-yl)amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide is CN1CCN(Nc2ccc(S(=O)(=O)NC(=O)c3ccc(N4CCN(CC5=C(c6ccc(Cl)cc6)CC(C)(C)CC5)CC4)cc3Oc3cccc4[nH]ccc34)cc2S(=O)(=O)C(F)(F)F)CC1.
What is the InChIKey of 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-4-yloxy)-N-[4-[(4-methylpiperazin-1-yl)amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide?
The InChIKey is WRLFTPLREDDPRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H51ClF3N7O6S2/c1-45(2)17-15-32(38(29-45)31-7-9-33(47)10-8-31)30-55-21-23-56(24-22-55)34-11-13-37(42(27-34)63-41-6-4-5-39-36(41)16-18-51-39)44(58)53-65(61,62)35-12-14-40(52-57-25-19-54(3)20-26-57)43(28-35)64(59,60)46(48,49)50/h4-14,16,18,27-28,51-52H,15,17,19-26,29-30H2,1-3H3,(H,53,58).
What are the key properties of 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-4-yloxy)-N-[4-[(4-methylpiperazin-1-yl)amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide?
4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-4-yloxy)-N-[4-[(4-methylpiperazin-1-yl)amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide has a molecular weight of 954.54 g/mol, XLogP of 8.39, 12 rotatable bonds, 3 hydrogen bond donors, and 11 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-4-yloxy)-N-[4-[(4-methylpiperazin-1-yl)amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide is sourced from PubChem (CID 53262425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).