4-[4-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-[[(3S)-oxolan-3-yl]amino]phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide;4-fluoro-3-nitrobenzenesulfonamide;3-nitro-4-[[(3S)-oxolan-3-yl]amino]benzenesulfonamide;(3S)-oxolan-3-amine;hydrochloride

C64H73Cl2F4N13O17S3 — CID 163629700

IUPAC4-[4-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-[[(3S)-oxolan-3-yl]amino]phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide;4-fluoro-3-nitrobenzenesulfonamide;3-nitro-4-[[(3S)-oxolan-3-yl]amino]benzenesulfonamide;(3S)-oxolan-3-amine;hydrochloride
SMILESCC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(N[C@H]5CCOC5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)=C(c2ccc(C(F)(F)F)cc2Cl)C1.Cl.NS(=O)(=O)c1ccc(F)c([N+](=O)[O-])c1.NS(=O)(=O)c1ccc(N[C@H]2CCOC2)c([N+](=O)[O-])c1.N[C@H]1CCOC1
InChIInChI=1S/C44H45ClF3N7O7S.C10H13N3O5S.C6H5FN2O4S.C4H9NO.ClH/c1-43(2)12-9-28(36(23-43)34-6-3-29(20-37(34)45)44(46,47)48)25-53-14-16-54(17-15-53)31-4-7-35(40(21-31)62-32-19-27-10-13-49-41(27)50-24-32)42(56)52-63(59,60)33-5-8-38(39(22-33)55(57)58)51-30-11-18-61-26-30;11-19(16,17)8-1-2-9(10(5-8)13(14)15)12-7-3-4-18-6-7;7-5-2-1-4(14(8,12)13)3-6(5)9(10)11;5-4-1-2-6-3-4;/h3-8,10,13,19-22,24,30,51H,9,11-12,14-18,23,25-26H2,1-2H3,(H,49,50)(H,52,56);1-2,5,7,12H,3-4,6H2,(H2,11,16,17);1-3H,(H2,8,12,13);4H,1-3,5H2;1H/t30-;7-;;4-;/m00.0./s1
InChIKeyMHJXETWHBBPRBG-KGTDMNORSA-N
MW1539.46 g/mol
LogP10.02
Rot. Bonds18

About 4-[4-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-[[(3S)-oxolan-3-yl]amino]phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide;4-fluoro-3-nitrobenzenesulfonamide;3-nitro-4-[[(3S)-oxolan-3-yl]amino]benzenesulfonamide;(3S)-oxolan-3-amine;hydrochloride

4-[4-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-[[(3S)-oxolan-3-yl]amino]phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide;4-fluoro-3-nitrobenzenesulfonamide;3-nitro-4-[[(3S)-oxolan-3-yl]amino]benzenesulfonamide;(3S)-oxolan-3-amine;hydrochloride (PubChem CID 163629700) has the molecular formula C64H73Cl2F4N13O17S3 and a molecular weight of 1539.46 g/mol. Its IUPAC name is 4-[4-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-[[(3S)-oxolan-3-yl]amino]phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide;4-fluoro-3-nitrobenzenesulfonamide;3-nitro-4-[[(3S)-oxolan-3-yl]amino]benzenesulfonamide;(3S)-oxolan-3-amine;hydrochloride.

Molecular Properties

Compound Name4-[4-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-[[(3S)-oxolan-3-yl]amino]phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide;4-fluoro-3-nitrobenzenesulfonamide;3-nitro-4-[[(3S)-oxolan-3-yl]amino]benzenesulfonamide;(3S)-oxolan-3-amine;hydrochloride
PubChem CID163629700
Molecular FormulaC64H73Cl2F4N13O17S3
Molecular Weight1539.46 g/mol
Exact Mass1537.37
IUPAC Name4-[4-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-[[(3S)-oxolan-3-yl]amino]phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide;4-fluoro-3-nitrobenzenesulfonamide;3-nitro-4-[[(3S)-oxolan-3-yl]amino]benzenesulfonamide;(3S)-oxolan-3-amine;hydrochloride
SMILESCC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(N[C@H]5CCOC5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)=C(c2ccc(C(F)(F)F)cc2Cl)C1.Cl.NS(=O)(=O)c1ccc(F)c([N+](=O)[O-])c1.NS(=O)(=O)c1ccc(N[C@H]2CCOC2)c([N+](=O)[O-])c1.N[C@H]1CCOC1
InChIInChI=1S/C44H45ClF3N7O7S.C10H13N3O5S.C6H5FN2O4S.C4H9NO.ClH/c1-43(2)12-9-28(36(23-43)34-6-3-29(20-37(34)45)44(46,47)48)25-53-14-16-54(17-15-53)31-4-7-35(40(21-31)62-32-19-27-10-13-49-41(27)50-24-32)42(56)52-63(59,60)33-5-8-38(39(22-33)55(57)58)51-30-11-18-61-26-30;11-19(16,17)8-1-2-9(10(5-8)13(14)15)12-7-3-4-18-6-7;7-5-2-1-4(14(8,12)13)3-6(5)9(10)11;5-4-1-2-6-3-4;/h3-8,10,13,19-22,24,30,51H,9,11-12,14-18,23,25-26H2,1-2H3,(H,49,50)(H,52,56);1-2,5,7,12H,3-4,6H2,(H2,11,16,17);1-3H,(H2,8,12,13);4H,1-3,5H2;1H/t30-;7-;;4-;/m00.0./s1
InChIKeyMHJXETWHBBPRBG-KGTDMNORSA-N
XLogP10.02
TPSA435.14 Ų
H-Bond Donors7
H-Bond Acceptors23
Rotatable Bonds18
Heavy Atoms103
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001539.46
LogP ≤ 510.02
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[4-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-[[(3S)-oxolan-3-yl]amino]phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide;4-fluoro-3-nitrobenzenesulfonamide;3-nitro-4-[[(3S)-oxolan-3-yl]amino]benzenesulfonamide;(3S)-oxolan-3-amine;hydrochloride with MolForge

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Related Compounds

4-[4-[[4,4-dimethyl-2-[2-methyl-4-(trifluoromethyl)phenyl]cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-(oxolan-3-ylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
CID 155345040
4-[4-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[2-(1-methylpiperidin-4-yl)ethylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
CID 147321170
4-[4-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-[[(2S)-oxan-2-yl]methylamino]phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
CID 148781481
4-[4-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-[[3-(oxan-4-yl)-1,3-oxazinan-5-yl]methylamino]phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
CID 162424372
4-[4-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-[[3-(oxetane-3-carbonyl)-1,3-oxazinan-5-yl]methylamino]phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
CID 162424405
4-[4-[[2-(4-chloro-2-fluorophenyl)-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 85470949
4-[4-[[4,4-dimethyl-2-[4-(trifluoromethyl)phenyl]cyclohexen-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 153346916
4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-[[1-(oxetan-3-yl)piperidin-4-yl]amino]phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
CID 87279952
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
1-[4-[4-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]-2-[3-nitro-4-[[(2R)-oxan-2-yl]methylamino]phenyl]sulfonylethanone
CID 163817923
1-[4-[4-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]-2-[4-[2-[1-(2-fluoroethyl)piperidin-4-yl]ethylamino]-3-nitrophenyl]sulfonylethanone
CID 163720883
1-[3-(aminomethyl)piperidin-1-yl]-2-(dimethylamino)ethanone;1-[3-[[4-[2-[4-[4-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]-2-oxoethyl]sulfonyl-2-nitroanilino]methyl]piperidin-1-yl]-2-(dimethylamino)ethanone;4-[[1-[2-(dimethylamino)acetyl]piperidin-3-yl]methylamino]-3-nitrobenzenesulfonamide;4-fluoro-3-nitrobenzenesulfonamide
CID 163428131

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-[[(3S)-oxolan-3-yl]amino]phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide;4-fluoro-3-nitrobenzenesulfonamide;3-nitro-4-[[(3S)-oxolan-3-yl]amino]benzenesulfonamide;(3S)-oxolan-3-amine;hydrochloride?
The IUPAC name of 4-[4-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-[[(3S)-oxolan-3-yl]amino]phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide;4-fluoro-3-nitrobenzenesulfonamide;3-nitro-4-[[(3S)-oxolan-3-yl]amino]benzenesulfonamide;(3S)-oxolan-3-amine;hydrochloride (CID 163629700) is 4-[4-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-[[(3S)-oxolan-3-yl]amino]phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide;4-fluoro-3-nitrobenzenesulfonamide;3-nitro-4-[[(3S)-oxolan-3-yl]amino]benzenesulfonamide;(3S)-oxolan-3-amine;hydrochloride.
What is the SMILES notation for 4-[4-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-[[(3S)-oxolan-3-yl]amino]phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide;4-fluoro-3-nitrobenzenesulfonamide;3-nitro-4-[[(3S)-oxolan-3-yl]amino]benzenesulfonamide;(3S)-oxolan-3-amine;hydrochloride?
The canonical SMILES for 4-[4-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-[[(3S)-oxolan-3-yl]amino]phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide;4-fluoro-3-nitrobenzenesulfonamide;3-nitro-4-[[(3S)-oxolan-3-yl]amino]benzenesulfonamide;(3S)-oxolan-3-amine;hydrochloride is CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(N[C@H]5CCOC5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)=C(c2ccc(C(F)(F)F)cc2Cl)C1.Cl.NS(=O)(=O)c1ccc(F)c([N+](=O)[O-])c1.NS(=O)(=O)c1ccc(N[C@H]2CCOC2)c([N+](=O)[O-])c1.N[C@H]1CCOC1.
What is the InChIKey of 4-[4-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-[[(3S)-oxolan-3-yl]amino]phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide;4-fluoro-3-nitrobenzenesulfonamide;3-nitro-4-[[(3S)-oxolan-3-yl]amino]benzenesulfonamide;(3S)-oxolan-3-amine;hydrochloride?
The InChIKey is MHJXETWHBBPRBG-KGTDMNORSA-N. The full InChI is InChI=1S/C44H45ClF3N7O7S.C10H13N3O5S.C6H5FN2O4S.C4H9NO.ClH/c1-43(2)12-9-28(36(23-43)34-6-3-29(20-37(34)45)44(46,47)48)25-53-14-16-54(17-15-53)31-4-7-35(40(21-31)62-32-19-27-10-13-49-41(27)50-24-32)42(56)52-63(59,60)33-5-8-38(39(22-33)55(57)58)51-30-11-18-61-26-30;11-19(16,17)8-1-2-9(10(5-8)13(14)15)12-7-3-4-18-6-7;7-5-2-1-4(14(8,12)13)3-6(5)9(10)11;5-4-1-2-6-3-4;/h3-8,10,13,19-22,24,30,51H,9,11-12,14-18,23,25-26H2,1-2H3,(H,49,50)(H,52,56);1-2,5,7,12H,3-4,6H2,(H2,11,16,17);1-3H,(H2,8,12,13);4H,1-3,5H2;1H/t30-;7-;;4-;/m00.0./s1.
What are the key properties of 4-[4-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-[[(3S)-oxolan-3-yl]amino]phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide;4-fluoro-3-nitrobenzenesulfonamide;3-nitro-4-[[(3S)-oxolan-3-yl]amino]benzenesulfonamide;(3S)-oxolan-3-amine;hydrochloride?
4-[4-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-[[(3S)-oxolan-3-yl]amino]phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide;4-fluoro-3-nitrobenzenesulfonamide;3-nitro-4-[[(3S)-oxolan-3-yl]amino]benzenesulfonamide;(3S)-oxolan-3-amine;hydrochloride has a molecular weight of 1539.46 g/mol, XLogP of 10.02, 18 rotatable bonds, 7 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-[[(3S)-oxolan-3-yl]amino]phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide;4-fluoro-3-nitrobenzenesulfonamide;3-nitro-4-[[(3S)-oxolan-3-yl]amino]benzenesulfonamide;(3S)-oxolan-3-amine;hydrochloride is sourced from PubChem (CID 163629700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).