[1-[(3R)-3-[4-[[4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]piperidin-4-yl]methyl-ethoxyphosphinic acid

C49H56ClF3N5O8PS3 — CID 129270341

IUPAC[1-[(3R)-3-[4-[[4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]piperidin-4-yl]methyl-ethoxyphosphinic acid
SMILESCCOP(=O)(O)CC1CCN(CC[C@H](CSc2ccccc2)Nc2ccc(S(=O)(=O)NC(=O)c3ccc(N4CCN(Cc5ccccc5-c5ccc(Cl)cc5)CC4)cc3)cc2S(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C49H56ClF3N5O8PS3/c1-2-66-67(60,61)34-36-22-25-56(26-23-36)27-24-41(35-68-43-9-4-3-5-10-43)54-46-21-20-44(32-47(46)69(62,63)49(51,52)53)70(64,65)55-48(59)38-14-18-42(19-15-38)58-30-28-57(29-31-58)33-39-8-6-7-11-45(39)37-12-16-40(50)17-13-37/h3-21,32,36,41,54H,2,22-31,33-35H2,1H3,(H,55,59)(H,60,61)/t41-/m1/s1
InChIKeyRDEHJEBAZHZCKF-VQJSHJPSSA-N
MW1062.64 g/mol
LogP9.64
Rot. Bonds20

About [1-[(3R)-3-[4-[[4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]piperidin-4-yl]methyl-ethoxyphosphinic acid

[1-[(3R)-3-[4-[[4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]piperidin-4-yl]methyl-ethoxyphosphinic acid (PubChem CID 129270341) has the molecular formula C49H56ClF3N5O8PS3 and a molecular weight of 1062.64 g/mol. Its IUPAC name is [1-[(3R)-3-[4-[[4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]piperidin-4-yl]methyl-ethoxyphosphinic acid.

Molecular Properties

Compound Name[1-[(3R)-3-[4-[[4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]piperidin-4-yl]methyl-ethoxyphosphinic acid
PubChem CID129270341
Molecular FormulaC49H56ClF3N5O8PS3
Molecular Weight1062.64 g/mol
Exact Mass1061.27
IUPAC Name[1-[(3R)-3-[4-[[4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]piperidin-4-yl]methyl-ethoxyphosphinic acid
SMILESCCOP(=O)(O)CC1CCN(CC[C@H](CSc2ccccc2)Nc2ccc(S(=O)(=O)NC(=O)c3ccc(N4CCN(Cc5ccccc5-c5ccc(Cl)cc5)CC4)cc3)cc2S(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C49H56ClF3N5O8PS3/c1-2-66-67(60,61)34-36-22-25-56(26-23-36)27-24-41(35-68-43-9-4-3-5-10-43)54-46-21-20-44(32-47(46)69(62,63)49(51,52)53)70(64,65)55-48(59)38-14-18-42(19-15-38)58-30-28-57(29-31-58)33-39-8-6-7-11-45(39)37-12-16-40(50)17-13-37/h3-21,32,36,41,54H,2,22-31,33-35H2,1H3,(H,55,59)(H,60,61)/t41-/m1/s1
InChIKeyRDEHJEBAZHZCKF-VQJSHJPSSA-N
XLogP9.64
TPSA165.66 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds20
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001062.64
LogP ≤ 59.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-[4-(diethoxyphosphorylmethyl)piperazin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
CID 129270533
3-[4-[(3R)-3-[4-[[4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]piperazin-1-yl]propyl-ethoxyphosphinic acid
CID 129270398
N-[3-[chloro(difluoro)methyl]sulfonyl-4-[[(2R)-4-(diethylamino)-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonyl-4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzamide
CID 87325893
4-[4-[[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]-N-[4-[(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
CID 123604850
4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-[[4-[4-(dimethylamino)piperidin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide
CID 130243963
4-[4-[(R)-[2-(4-chlorophenyl)phenyl]-(dimethylamino)methyl]piperidin-1-yl]-N-[4-[(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
CID 87125407
tert-butyl-[[(R)-[2-(4-chlorophenyl)phenyl]-[1-[4-[[4-[[(2R)-4-[4-(2-hydroxyethyl)piperazin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]phenyl]piperidin-4-yl]methyl]amino]-oxidosulfanium
CID 173012086
4-[4-[(R)-[(2-aminoacetyl)amino]-[2-(4-chlorophenyl)phenyl]methyl]piperidin-1-yl]-N-[4-[(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
CID 87125171
5-[[4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]benzenesulfonyl fluoride
CID 131976395
[1-[[2-(4-chlorophenyl)phenyl]-[1-[4-[[4-[(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylcarbamoyl]phenyl]piperidin-4-yl]methoxy]-2,2-dimethylpropyl] dihydrogen phosphate
CID 123708323
4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-(1,1-dihydroxy-1,4-thiazinan-4-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide
CID 87257782
[1-[3-[4-[[4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]piperidin-4-ylidene]methylphosphonic acid
CID 155100958

Frequently Asked Questions

What is the IUPAC name of [1-[(3R)-3-[4-[[4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]piperidin-4-yl]methyl-ethoxyphosphinic acid?
The IUPAC name of [1-[(3R)-3-[4-[[4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]piperidin-4-yl]methyl-ethoxyphosphinic acid (CID 129270341) is [1-[(3R)-3-[4-[[4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]piperidin-4-yl]methyl-ethoxyphosphinic acid.
What is the SMILES notation for [1-[(3R)-3-[4-[[4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]piperidin-4-yl]methyl-ethoxyphosphinic acid?
The canonical SMILES for [1-[(3R)-3-[4-[[4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]piperidin-4-yl]methyl-ethoxyphosphinic acid is CCOP(=O)(O)CC1CCN(CC[C@H](CSc2ccccc2)Nc2ccc(S(=O)(=O)NC(=O)c3ccc(N4CCN(Cc5ccccc5-c5ccc(Cl)cc5)CC4)cc3)cc2S(=O)(=O)C(F)(F)F)CC1.
What is the InChIKey of [1-[(3R)-3-[4-[[4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]piperidin-4-yl]methyl-ethoxyphosphinic acid?
The InChIKey is RDEHJEBAZHZCKF-VQJSHJPSSA-N. The full InChI is InChI=1S/C49H56ClF3N5O8PS3/c1-2-66-67(60,61)34-36-22-25-56(26-23-36)27-24-41(35-68-43-9-4-3-5-10-43)54-46-21-20-44(32-47(46)69(62,63)49(51,52)53)70(64,65)55-48(59)38-14-18-42(19-15-38)58-30-28-57(29-31-58)33-39-8-6-7-11-45(39)37-12-16-40(50)17-13-37/h3-21,32,36,41,54H,2,22-31,33-35H2,1H3,(H,55,59)(H,60,61)/t41-/m1/s1.
What are the key properties of [1-[(3R)-3-[4-[[4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]piperidin-4-yl]methyl-ethoxyphosphinic acid?
[1-[(3R)-3-[4-[[4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]piperidin-4-yl]methyl-ethoxyphosphinic acid has a molecular weight of 1062.64 g/mol, XLogP of 9.64, 20 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3R)-3-[4-[[4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]piperidin-4-yl]methyl-ethoxyphosphinic acid is sourced from PubChem (CID 129270341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).