N-[3-chloro-5-[[4-cyano-1-[2,5-dichloro-4-[[3-[[5-hexadecoxy-2-hydroxy-4-(2,4,4-trimethylpentan-2-yl)phenyl]sulfamoyl]-4-morpholin-4-ylphenyl]sulfamoyl]phenyl]pyrazol-5-yl]diazenyl]-2-hydroxyphenyl]propanamide

C59H78Cl3N9O9S2 — CID 136830173

IUPACN-[3-chloro-5-[[4-cyano-1-[2,5-dichloro-4-[[3-[[5-hexadecoxy-2-hydroxy-4-(2,4,4-trimethylpentan-2-yl)phenyl]sulfamoyl]-4-morpholin-4-ylphenyl]sulfamoyl]phenyl]pyrazol-5-yl]diazenyl]-2-hydroxyphenyl]propanamide
SMILESCCCCCCCCCCCCCCCCOc1cc(NS(=O)(=O)c2cc(NS(=O)(=O)c3cc(Cl)c(-n4ncc(C#N)c4/N=N/c4cc(Cl)c(O)c(NC(=O)CC)c4)cc3Cl)ccc2N2CCOCC2)c(O)cc1C(C)(C)CC(C)(C)C
InChIInChI=1S/C59H78Cl3N9O9S2/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-27-80-52-36-47(51(72)33-43(52)59(6,7)39-58(3,4)5)69-82(77,78)54-32-41(23-24-49(54)70-25-28-79-29-26-70)68-81(75,76)53-35-44(60)50(34-45(53)61)71-57(40(37-63)38-64-71)67-66-42-30-46(62)56(74)48(31-42)65-55(73)9-2/h23-24,30-36,38,68-69,72,74H,8-22,25-29,39H2,1-7H3,(H,65,73)/b67-66+
InChIKeyBTGPPNKQGKNNNF-OKGUBMGJSA-N
MW1227.82 g/mol
LogP15.89
Rot. Bonds30

About N-[3-chloro-5-[[4-cyano-1-[2,5-dichloro-4-[[3-[[5-hexadecoxy-2-hydroxy-4-(2,4,4-trimethylpentan-2-yl)phenyl]sulfamoyl]-4-morpholin-4-ylphenyl]sulfamoyl]phenyl]pyrazol-5-yl]diazenyl]-2-hydroxyphenyl]propanamide

N-[3-chloro-5-[[4-cyano-1-[2,5-dichloro-4-[[3-[[5-hexadecoxy-2-hydroxy-4-(2,4,4-trimethylpentan-2-yl)phenyl]sulfamoyl]-4-morpholin-4-ylphenyl]sulfamoyl]phenyl]pyrazol-5-yl]diazenyl]-2-hydroxyphenyl]propanamide (PubChem CID 136830173) has the molecular formula C59H78Cl3N9O9S2 and a molecular weight of 1227.82 g/mol. Its IUPAC name is N-[3-chloro-5-[[4-cyano-1-[2,5-dichloro-4-[[3-[[5-hexadecoxy-2-hydroxy-4-(2,4,4-trimethylpentan-2-yl)phenyl]sulfamoyl]-4-morpholin-4-ylphenyl]sulfamoyl]phenyl]pyrazol-5-yl]diazenyl]-2-hydroxyphenyl]propanamide.

Molecular Properties

Compound NameN-[3-chloro-5-[[4-cyano-1-[2,5-dichloro-4-[[3-[[5-hexadecoxy-2-hydroxy-4-(2,4,4-trimethylpentan-2-yl)phenyl]sulfamoyl]-4-morpholin-4-ylphenyl]sulfamoyl]phenyl]pyrazol-5-yl]diazenyl]-2-hydroxyphenyl]propanamide
PubChem CID136830173
Molecular FormulaC59H78Cl3N9O9S2
Molecular Weight1227.82 g/mol
Exact Mass1225.44
IUPAC NameN-[3-chloro-5-[[4-cyano-1-[2,5-dichloro-4-[[3-[[5-hexadecoxy-2-hydroxy-4-(2,4,4-trimethylpentan-2-yl)phenyl]sulfamoyl]-4-morpholin-4-ylphenyl]sulfamoyl]phenyl]pyrazol-5-yl]diazenyl]-2-hydroxyphenyl]propanamide
SMILESCCCCCCCCCCCCCCCCOc1cc(NS(=O)(=O)c2cc(NS(=O)(=O)c3cc(Cl)c(-n4ncc(C#N)c4/N=N/c4cc(Cl)c(O)c(NC(=O)CC)c4)cc3Cl)ccc2N2CCOCC2)c(O)cc1C(C)(C)CC(C)(C)C
InChIInChI=1S/C59H78Cl3N9O9S2/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-27-80-52-36-47(51(72)33-43(52)59(6,7)39-58(3,4)5)69-82(77,78)54-32-41(23-24-49(54)70-25-28-79-29-26-70)68-81(75,76)53-35-44(60)50(34-45(53)61)71-57(40(37-63)38-64-71)67-66-42-30-46(62)56(74)48(31-42)65-55(73)9-2/h23-24,30-36,38,68-69,72,74H,8-22,25-29,39H2,1-7H3,(H,65,73)/b67-66+
InChIKeyBTGPPNKQGKNNNF-OKGUBMGJSA-N
XLogP15.89
TPSA249.93 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds30
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001227.82
LogP ≤ 515.89
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Analyze N-[3-chloro-5-[[4-cyano-1-[2,5-dichloro-4-[[3-[[5-hexadecoxy-2-hydroxy-4-(2,4,4-trimethylpentan-2-yl)phenyl]sulfamoyl]-4-morpholin-4-ylphenyl]sulfamoyl]phenyl]pyrazol-5-yl]diazenyl]-2-hydroxyphenyl]propanamide with MolForge

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Related Compounds

5-[[4-[[6-tert-butyl-2-[4-(methanesulfonamido)phenyl]-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl]diazenyl]-3-fluorophenyl]sulfonylamino]-N-[5-hexadecoxy-2-hydroxy-4-(2,4,4-trimethylpentan-2-yl)phenyl]-2-morpholin-4-ylbenzenesulfonamide
CID 136784457
5-[[3-[[8-[(2-chloro-4,5-dicyanophenyl)diazenyl]-5-hydroxy-6-methylnaphthalen-1-yl]methyl]phenyl]sulfonylamino]-N-(2-hydroxy-4,5-dimethylphenyl)-2-morpholin-4-ylbenzenesulfonamide;N-[4-[(3,4-dicyanophenyl)diazenyl]-1-hydroxy-5-[[3-[[3-[(2-hydroxy-4,5-dimethylphenyl)sulfamoyl]-4-morpholin-4-ylphenyl]sulfamoyl]phenyl]methyl]naphthalen-2-yl]propanamide;N-[4-[(3,4-dicyanophenyl)diazenyl]-1-hydroxy-5-[[3-[(2-hydroxy-4,5-dimethylphenyl)sulfamoyl]phenyl]methyl]naphthalen-2-yl]propanamide
CID 136659536
3-[(5-cyano-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-N-[5-hexadecoxy-2-hydroxy-4-(2,4,4-trimethylpentan-2-yl)phenyl]-4-(2-methoxyethoxy)benzenesulfonamide
CID 136825121
2-(4-chlorophenyl)-N-[3-[(4-chlorophenyl)sulfamoyl]-4-morpholin-4-ylphenyl]acetamide
CID 4831172
N-[3-[(2,5-diethoxy-4-morpholin-4-ylphenyl)sulfamoyl]-4-methoxyphenyl]acetamide
CID 4847534
N-[5-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-2-pyrimidin-2-yloxyphenyl]acetamide
CID 58120875
3-chloro-4-[(3-chloro-4-pyrrolidin-1-ylphenyl)sulfamoyl]benzoic acid
CID 91645072
N-[3-[(2-chlorophenyl)sulfamoyl]-4-morpholin-4-ylphenyl]furan-2-carboxamide
CID 42990181
N-(4-chloro-3-morpholin-4-ylsulfonylphenyl)-4-pentoxybenzamide
CID 55343091
N-[4-(3-chloro-4-morpholin-4-ylanilino)-3-cyano-7-methylquinolin-6-yl]acetamide
CID 158177329
3-[(5-chloro-2-methoxyphenyl)sulfonylamino]-4-morpholin-4-ylbenzoic acid
CID 46292427
N-[3-[(2-methoxyphenyl)sulfamoyl]-4-morpholin-4-ylphenyl]cyclopentanecarboxamide
CID 4837031

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-5-[[4-cyano-1-[2,5-dichloro-4-[[3-[[5-hexadecoxy-2-hydroxy-4-(2,4,4-trimethylpentan-2-yl)phenyl]sulfamoyl]-4-morpholin-4-ylphenyl]sulfamoyl]phenyl]pyrazol-5-yl]diazenyl]-2-hydroxyphenyl]propanamide?
The IUPAC name of N-[3-chloro-5-[[4-cyano-1-[2,5-dichloro-4-[[3-[[5-hexadecoxy-2-hydroxy-4-(2,4,4-trimethylpentan-2-yl)phenyl]sulfamoyl]-4-morpholin-4-ylphenyl]sulfamoyl]phenyl]pyrazol-5-yl]diazenyl]-2-hydroxyphenyl]propanamide (CID 136830173) is N-[3-chloro-5-[[4-cyano-1-[2,5-dichloro-4-[[3-[[5-hexadecoxy-2-hydroxy-4-(2,4,4-trimethylpentan-2-yl)phenyl]sulfamoyl]-4-morpholin-4-ylphenyl]sulfamoyl]phenyl]pyrazol-5-yl]diazenyl]-2-hydroxyphenyl]propanamide.
What is the SMILES notation for N-[3-chloro-5-[[4-cyano-1-[2,5-dichloro-4-[[3-[[5-hexadecoxy-2-hydroxy-4-(2,4,4-trimethylpentan-2-yl)phenyl]sulfamoyl]-4-morpholin-4-ylphenyl]sulfamoyl]phenyl]pyrazol-5-yl]diazenyl]-2-hydroxyphenyl]propanamide?
The canonical SMILES for N-[3-chloro-5-[[4-cyano-1-[2,5-dichloro-4-[[3-[[5-hexadecoxy-2-hydroxy-4-(2,4,4-trimethylpentan-2-yl)phenyl]sulfamoyl]-4-morpholin-4-ylphenyl]sulfamoyl]phenyl]pyrazol-5-yl]diazenyl]-2-hydroxyphenyl]propanamide is CCCCCCCCCCCCCCCCOc1cc(NS(=O)(=O)c2cc(NS(=O)(=O)c3cc(Cl)c(-n4ncc(C#N)c4/N=N/c4cc(Cl)c(O)c(NC(=O)CC)c4)cc3Cl)ccc2N2CCOCC2)c(O)cc1C(C)(C)CC(C)(C)C.
What is the InChIKey of N-[3-chloro-5-[[4-cyano-1-[2,5-dichloro-4-[[3-[[5-hexadecoxy-2-hydroxy-4-(2,4,4-trimethylpentan-2-yl)phenyl]sulfamoyl]-4-morpholin-4-ylphenyl]sulfamoyl]phenyl]pyrazol-5-yl]diazenyl]-2-hydroxyphenyl]propanamide?
The InChIKey is BTGPPNKQGKNNNF-OKGUBMGJSA-N. The full InChI is InChI=1S/C59H78Cl3N9O9S2/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-27-80-52-36-47(51(72)33-43(52)59(6,7)39-58(3,4)5)69-82(77,78)54-32-41(23-24-49(54)70-25-28-79-29-26-70)68-81(75,76)53-35-44(60)50(34-45(53)61)71-57(40(37-63)38-64-71)67-66-42-30-46(62)56(74)48(31-42)65-55(73)9-2/h23-24,30-36,38,68-69,72,74H,8-22,25-29,39H2,1-7H3,(H,65,73)/b67-66+.
What are the key properties of N-[3-chloro-5-[[4-cyano-1-[2,5-dichloro-4-[[3-[[5-hexadecoxy-2-hydroxy-4-(2,4,4-trimethylpentan-2-yl)phenyl]sulfamoyl]-4-morpholin-4-ylphenyl]sulfamoyl]phenyl]pyrazol-5-yl]diazenyl]-2-hydroxyphenyl]propanamide?
N-[3-chloro-5-[[4-cyano-1-[2,5-dichloro-4-[[3-[[5-hexadecoxy-2-hydroxy-4-(2,4,4-trimethylpentan-2-yl)phenyl]sulfamoyl]-4-morpholin-4-ylphenyl]sulfamoyl]phenyl]pyrazol-5-yl]diazenyl]-2-hydroxyphenyl]propanamide has a molecular weight of 1227.82 g/mol, XLogP of 15.89, 30 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-5-[[4-cyano-1-[2,5-dichloro-4-[[3-[[5-hexadecoxy-2-hydroxy-4-(2,4,4-trimethylpentan-2-yl)phenyl]sulfamoyl]-4-morpholin-4-ylphenyl]sulfamoyl]phenyl]pyrazol-5-yl]diazenyl]-2-hydroxyphenyl]propanamide is sourced from PubChem (CID 136830173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).