N-[[5-bromo-6-(oxan-4-ylmethylamino)-3-pyridinyl]sulfonyl]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-5-yloxy)benzamide

C45H50BrClN6O5S — CID 46832972

IUPACN-[[5-bromo-6-(oxan-4-ylmethylamino)-3-pyridinyl]sulfonyl]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-5-yloxy)benzamide
SMILESCC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4cnc(NCC5CCOCC5)c(Br)c4)c(Oc4ccc5[nH]ccc5c4)c3)CC2)=C(c2ccc(Cl)cc2)C1
InChIInChI=1S/C45H50BrClN6O5S/c1-45(2)15-11-33(39(26-45)31-3-5-34(47)6-4-31)29-52-17-19-53(20-18-52)35-7-9-38(42(24-35)58-36-8-10-41-32(23-36)12-16-48-41)44(54)51-59(55,56)37-25-40(46)43(50-28-37)49-27-30-13-21-57-22-14-30/h3-10,12,16,23-25,28,30,48H,11,13-15,17-22,26-27,29H2,1-2H3,(H,49,50)(H,51,54)
InChIKeyNCYLQVLHJWWNRW-UHFFFAOYSA-N
MW902.36 g/mol
LogP9.51
Rot. Bonds12

About N-[[5-bromo-6-(oxan-4-ylmethylamino)-3-pyridinyl]sulfonyl]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-5-yloxy)benzamide

N-[[5-bromo-6-(oxan-4-ylmethylamino)-3-pyridinyl]sulfonyl]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-5-yloxy)benzamide (PubChem CID 46832972) has the molecular formula C45H50BrClN6O5S and a molecular weight of 902.36 g/mol. Its IUPAC name is N-[[5-bromo-6-(oxan-4-ylmethylamino)-3-pyridinyl]sulfonyl]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-5-yloxy)benzamide.

Molecular Properties

Compound NameN-[[5-bromo-6-(oxan-4-ylmethylamino)-3-pyridinyl]sulfonyl]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-5-yloxy)benzamide
PubChem CID46832972
Molecular FormulaC45H50BrClN6O5S
Molecular Weight902.36 g/mol
Exact Mass900.24
IUPAC NameN-[[5-bromo-6-(oxan-4-ylmethylamino)-3-pyridinyl]sulfonyl]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-5-yloxy)benzamide
SMILESCC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4cnc(NCC5CCOCC5)c(Br)c4)c(Oc4ccc5[nH]ccc5c4)c3)CC2)=C(c2ccc(Cl)cc2)C1
InChIInChI=1S/C45H50BrClN6O5S/c1-45(2)15-11-33(39(26-45)31-3-5-34(47)6-4-31)29-52-17-19-53(20-18-52)35-7-9-38(42(24-35)58-36-8-10-41-32(23-36)12-16-48-41)44(54)51-59(55,56)37-25-40(46)43(50-28-37)49-27-30-13-21-57-22-14-30/h3-10,12,16,23-25,28,30,48H,11,13-15,17-22,26-27,29H2,1-2H3,(H,49,50)(H,51,54)
InChIKeyNCYLQVLHJWWNRW-UHFFFAOYSA-N
XLogP9.51
TPSA128.89 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500902.36
LogP ≤ 59.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze N-[[5-bromo-6-(oxan-4-ylmethylamino)-3-pyridinyl]sulfonyl]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-5-yloxy)benzamide with MolForge

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Related Compounds

4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-5-yloxy)-N-[[6-(oxan-4-ylmethoxy)-5-(1,3-thiazol-2-yl)-3-pyridinyl]sulfonyl]benzamide
CID 87315948
N-(4-amino-3-methylphenyl)sulfonyl-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-5-yloxy)benzamide
CID 131976074
[5-[[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]-N-hydroxy-2-(oxan-4-ylmethylamino)anilino]oxidanium
CID 168928279
2-[(6-chloro-1H-indol-5-yl)oxy]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide
CID 87315553
N-(4-chloro-3-nitrophenyl)sulfonyl-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-5-yloxy)benzamide
CID 67228354
4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-fluorooxan-4-yl)methoxy]-3-nitrophenyl]sulfonyl-2-(1H-indol-5-yloxy)benzamide
CID 46833876
4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-cyano-4-(oxan-4-ylmethoxy)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
CID 67127057
4-[4-[[2-[4-[5,5-dimethyl-2-[[4-[4-[[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylcarbamoyl]-3-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]piperazin-1-yl]methyl]cyclohexen-1-yl]phenyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
CID 169447700
N-[4-[(4-aminooxan-2-yl)methylamino]-3-nitrophenyl]sulfonyl-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-5-yloxy)benzamide
CID 130476613
4-[4-[[4-(4-chlorophenyl)-6,6-dimethyl-2,5-dihydropyran-3-yl]methyl]piperazin-1-yl]-2-(1H-indol-5-yloxy)-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide
CID 53261879
4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-5-yloxy)-N-[3-nitro-4-(2H-triazol-4-ylmethylamino)phenyl]sulfonylbenzamide
CID 142709708
4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2S)-1,4-dioxan-2-yl]methoxy]-3-nitrophenyl]sulfonyl-2-(1H-indol-5-yloxy)benzamide
CID 67226769

Frequently Asked Questions

What is the IUPAC name of N-[[5-bromo-6-(oxan-4-ylmethylamino)-3-pyridinyl]sulfonyl]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-5-yloxy)benzamide?
The IUPAC name of N-[[5-bromo-6-(oxan-4-ylmethylamino)-3-pyridinyl]sulfonyl]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-5-yloxy)benzamide (CID 46832972) is N-[[5-bromo-6-(oxan-4-ylmethylamino)-3-pyridinyl]sulfonyl]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-5-yloxy)benzamide.
What is the SMILES notation for N-[[5-bromo-6-(oxan-4-ylmethylamino)-3-pyridinyl]sulfonyl]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-5-yloxy)benzamide?
The canonical SMILES for N-[[5-bromo-6-(oxan-4-ylmethylamino)-3-pyridinyl]sulfonyl]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-5-yloxy)benzamide is CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4cnc(NCC5CCOCC5)c(Br)c4)c(Oc4ccc5[nH]ccc5c4)c3)CC2)=C(c2ccc(Cl)cc2)C1.
What is the InChIKey of N-[[5-bromo-6-(oxan-4-ylmethylamino)-3-pyridinyl]sulfonyl]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-5-yloxy)benzamide?
The InChIKey is NCYLQVLHJWWNRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H50BrClN6O5S/c1-45(2)15-11-33(39(26-45)31-3-5-34(47)6-4-31)29-52-17-19-53(20-18-52)35-7-9-38(42(24-35)58-36-8-10-41-32(23-36)12-16-48-41)44(54)51-59(55,56)37-25-40(46)43(50-28-37)49-27-30-13-21-57-22-14-30/h3-10,12,16,23-25,28,30,48H,11,13-15,17-22,26-27,29H2,1-2H3,(H,49,50)(H,51,54).
What are the key properties of N-[[5-bromo-6-(oxan-4-ylmethylamino)-3-pyridinyl]sulfonyl]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-5-yloxy)benzamide?
N-[[5-bromo-6-(oxan-4-ylmethylamino)-3-pyridinyl]sulfonyl]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-5-yloxy)benzamide has a molecular weight of 902.36 g/mol, XLogP of 9.51, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-bromo-6-(oxan-4-ylmethylamino)-3-pyridinyl]sulfonyl]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-5-yloxy)benzamide is sourced from PubChem (CID 46832972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).