[1-[(3R)-3-[4-[[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-1-propan-2-ylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]piperidin-4-yl] dihydrogen phosphate

C52H59ClF3N6O8PS3 — CID 175962921

IUPAC[1-[(3R)-3-[4-[[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-1-propan-2-ylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]piperidin-4-yl] dihydrogen phosphate
SMILESCc1cc(-c2cccc(N3CCN(c4ccc(NS(=O)(=O)c5ccc(N[C@H](CCN6CCC(OP(=O)(O)O)CC6)CSc6ccccc6)c(S(=O)(=O)C(F)(F)F)c5)cc4)CC3)c2)c(-c2ccc(Cl)cc2)n1C(C)C
InChIInChI=1S/C52H59ClF3N6O8PS3/c1-36(2)62-37(3)32-48(51(62)38-12-14-40(53)15-13-38)39-8-7-9-44(33-39)61-30-28-60(29-31-61)43-18-16-41(17-19-43)58-74(68,69)47-20-21-49(50(34-47)73(66,67)52(54,55)56)57-42(35-72-46-10-5-4-6-11-46)22-25-59-26-23-45(24-27-59)70-71(63,64)65/h4-21,32-34,36,42,45,57-58H,22-31,35H2,1-3H3,(H2,63,64,65)/t42-/m1/s1
InChIKeyDQJZRPCXKOWTRU-HUESYALOSA-N
MW1115.70 g/mol
LogP11.32
Rot. Bonds19

About [1-[(3R)-3-[4-[[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-1-propan-2-ylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]piperidin-4-yl] dihydrogen phosphate

[1-[(3R)-3-[4-[[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-1-propan-2-ylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]piperidin-4-yl] dihydrogen phosphate (PubChem CID 175962921) has the molecular formula C52H59ClF3N6O8PS3 and a molecular weight of 1115.70 g/mol. Its IUPAC name is [1-[(3R)-3-[4-[[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-1-propan-2-ylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]piperidin-4-yl] dihydrogen phosphate.

Molecular Properties

Compound Name[1-[(3R)-3-[4-[[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-1-propan-2-ylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]piperidin-4-yl] dihydrogen phosphate
PubChem CID175962921
Molecular FormulaC52H59ClF3N6O8PS3
Molecular Weight1115.70 g/mol
Exact Mass1114.29
IUPAC Name[1-[(3R)-3-[4-[[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-1-propan-2-ylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]piperidin-4-yl] dihydrogen phosphate
SMILESCc1cc(-c2cccc(N3CCN(c4ccc(NS(=O)(=O)c5ccc(N[C@H](CCN6CCC(OP(=O)(O)O)CC6)CSc6ccccc6)c(S(=O)(=O)C(F)(F)F)c5)cc4)CC3)c2)c(-c2ccc(Cl)cc2)n1C(C)C
InChIInChI=1S/C52H59ClF3N6O8PS3/c1-36(2)62-37(3)32-48(51(62)38-12-14-40(53)15-13-38)39-8-7-9-44(33-39)61-30-28-60(29-31-61)43-18-16-41(17-19-43)58-74(68,69)47-20-21-49(50(34-47)73(66,67)52(54,55)56)57-42(35-72-46-10-5-4-6-11-46)22-25-59-26-23-45(24-27-59)70-71(63,64)65/h4-21,32-34,36,42,45,57-58H,22-31,35H2,1-3H3,(H2,63,64,65)/t42-/m1/s1
InChIKeyDQJZRPCXKOWTRU-HUESYALOSA-N
XLogP11.32
TPSA173.75 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds19
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001115.70
LogP ≤ 511.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [1-[(3R)-3-[4-[[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-1-propan-2-ylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]piperidin-4-yl] dihydrogen phosphate 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-(4-chlorophenyl)-2-methyl-4-[3-[4-[4-[[3-methylsulfonyl-4-[[1-phenylsulfanyl-4-(4-phosphonooxypiperidin-1-yl)butan-2-yl]amino]phenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-1-propan-2-ylpyrrole-3-carboxylic acid
CID 175094492
5-(4-chlorophenyl)-4-[3-[4-[4-[[4-[[(2R)-4-[4-[[hydroxy(methyl)phosphoryl]oxymethyl]piperidin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-2-methyl-1-propan-2-ylpyrrole-3-carboxylic acid
CID 157406277
5-(4-chlorophenyl)-4-[3-fluoro-5-[4-[4-[[4-[[(2R)-1-phenylsulfanyl-4-[4-(phosphonooxymethyl)piperidin-1-yl]butan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-2-methyl-1-propan-2-ylpyrrole-3-carboxylic acid
CID 153296880
5-(4-chlorophenyl)-4-[3-[4-[4-[[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-1-methyl-2-(trifluoromethyl)pyrrole-3-carboxylic acid
CID 59054266
2-chloro-5-(4-chlorophenyl)-4-[3-[4-[4-[[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-1-methylpyrrole-3-carboxylic acid
CID 59053756
5-(4-chlorophenyl)-4-[3-fluoro-5-[4-[4-[[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-2-methyl-1-propan-2-ylpyrrole-3-carboxylic acid
CID 130443507
N-[4-[4-[3-[2-(4-chlorophenyl)-1-ethyl-4-methylsulfonyl-5-propan-2-ylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide
CID 130443474
5-(4-chlorophenyl)-1,2-dimethyl-4-[3-[4-[4-[[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]pyrrole-3-carboxylic acid
CID 71458861
5-chloro-4-(4-chlorophenyl)-3-[3-[4-[4-[[4-[[4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-1-methylpyrrole-2-carboxylic acid
CID 88709560
3-(4-chlorophenyl)-2-[3-[4-[4-[[4-[[4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-5,6,7,8-tetrahydroindolizine-1-carboxylic acid
CID 72502224
5-(4-chlorophenyl)-1-ethyl-4-[3-fluoro-5-[4-[4-[[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-2-methylpyrrole-3-carboxylic acid
CID 130443519
[1-[3-[4-[[4-[4-[3-[1-[1-(4-chlorophenyl)propan-2-yl]-5-methyl-4-methylsulfonylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]phenyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]piperidin-4-yl]oxymethyl dihydrogen phosphate
CID 90284678

Frequently Asked Questions

What is the IUPAC name of [1-[(3R)-3-[4-[[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-1-propan-2-ylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]piperidin-4-yl] dihydrogen phosphate?
The IUPAC name of [1-[(3R)-3-[4-[[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-1-propan-2-ylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]piperidin-4-yl] dihydrogen phosphate (CID 175962921) is [1-[(3R)-3-[4-[[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-1-propan-2-ylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]piperidin-4-yl] dihydrogen phosphate.
What is the SMILES notation for [1-[(3R)-3-[4-[[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-1-propan-2-ylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]piperidin-4-yl] dihydrogen phosphate?
The canonical SMILES for [1-[(3R)-3-[4-[[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-1-propan-2-ylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]piperidin-4-yl] dihydrogen phosphate is Cc1cc(-c2cccc(N3CCN(c4ccc(NS(=O)(=O)c5ccc(N[C@H](CCN6CCC(OP(=O)(O)O)CC6)CSc6ccccc6)c(S(=O)(=O)C(F)(F)F)c5)cc4)CC3)c2)c(-c2ccc(Cl)cc2)n1C(C)C.
What is the InChIKey of [1-[(3R)-3-[4-[[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-1-propan-2-ylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]piperidin-4-yl] dihydrogen phosphate?
The InChIKey is DQJZRPCXKOWTRU-HUESYALOSA-N. The full InChI is InChI=1S/C52H59ClF3N6O8PS3/c1-36(2)62-37(3)32-48(51(62)38-12-14-40(53)15-13-38)39-8-7-9-44(33-39)61-30-28-60(29-31-61)43-18-16-41(17-19-43)58-74(68,69)47-20-21-49(50(34-47)73(66,67)52(54,55)56)57-42(35-72-46-10-5-4-6-11-46)22-25-59-26-23-45(24-27-59)70-71(63,64)65/h4-21,32-34,36,42,45,57-58H,22-31,35H2,1-3H3,(H2,63,64,65)/t42-/m1/s1.
What are the key properties of [1-[(3R)-3-[4-[[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-1-propan-2-ylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]piperidin-4-yl] dihydrogen phosphate?
[1-[(3R)-3-[4-[[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-1-propan-2-ylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]piperidin-4-yl] dihydrogen phosphate has a molecular weight of 1115.70 g/mol, XLogP of 11.32, 19 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3R)-3-[4-[[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-1-propan-2-ylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]piperidin-4-yl] dihydrogen phosphate is sourced from PubChem (CID 175962921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).