N-(4-butylphenyl)-3-[4-(3-fluoro-4-methoxyphenyl)piperazine-1-carbonyl]-5-[3-methoxy-4-[4-[2-methyl-5-(quinolin-8-ylsulfamoyl)benzoyl]piperazin-1-yl]phenyl]-4-methylbenzenesulfonamide

C57H60FN7O8S2 — CID 123899513

IUPACN-(4-butylphenyl)-3-[4-(3-fluoro-4-methoxyphenyl)piperazine-1-carbonyl]-5-[3-methoxy-4-[4-[2-methyl-5-(quinolin-8-ylsulfamoyl)benzoyl]piperazin-1-yl]phenyl]-4-methylbenzenesulfonamide
SMILESCCCCc1ccc(NS(=O)(=O)c2cc(C(=O)N3CCN(c4ccc(OC)c(F)c4)CC3)c(C)c(-c3ccc(N4CCN(C(=O)c5cc(S(=O)(=O)Nc6cccc7cccnc67)ccc5C)CC4)c(OC)c3)c2)cc1
InChIInChI=1S/C57H60FN7O8S2/c1-6-7-10-40-15-18-43(19-16-40)60-75(70,71)46-36-48(39(3)49(37-46)57(67)65-29-25-62(26-30-65)44-20-23-53(72-4)50(58)34-44)42-17-22-52(54(33-42)73-5)63-27-31-64(32-28-63)56(66)47-35-45(21-14-38(47)2)74(68,69)61-51-13-8-11-41-12-9-24-59-55(41)51/h8-9,11-24,33-37,60-61H,6-7,10,25-32H2,1-5H3
InChIKeyWYWCDZAMXNOZNG-UHFFFAOYSA-N
MW1054.28 g/mol
LogP9.54
Rot. Bonds16

About N-(4-butylphenyl)-3-[4-(3-fluoro-4-methoxyphenyl)piperazine-1-carbonyl]-5-[3-methoxy-4-[4-[2-methyl-5-(quinolin-8-ylsulfamoyl)benzoyl]piperazin-1-yl]phenyl]-4-methylbenzenesulfonamide

N-(4-butylphenyl)-3-[4-(3-fluoro-4-methoxyphenyl)piperazine-1-carbonyl]-5-[3-methoxy-4-[4-[2-methyl-5-(quinolin-8-ylsulfamoyl)benzoyl]piperazin-1-yl]phenyl]-4-methylbenzenesulfonamide (PubChem CID 123899513) has the molecular formula C57H60FN7O8S2 and a molecular weight of 1054.28 g/mol. Its IUPAC name is N-(4-butylphenyl)-3-[4-(3-fluoro-4-methoxyphenyl)piperazine-1-carbonyl]-5-[3-methoxy-4-[4-[2-methyl-5-(quinolin-8-ylsulfamoyl)benzoyl]piperazin-1-yl]phenyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(4-butylphenyl)-3-[4-(3-fluoro-4-methoxyphenyl)piperazine-1-carbonyl]-5-[3-methoxy-4-[4-[2-methyl-5-(quinolin-8-ylsulfamoyl)benzoyl]piperazin-1-yl]phenyl]-4-methylbenzenesulfonamide
PubChem CID123899513
Molecular FormulaC57H60FN7O8S2
Molecular Weight1054.28 g/mol
Exact Mass1053.39
IUPAC NameN-(4-butylphenyl)-3-[4-(3-fluoro-4-methoxyphenyl)piperazine-1-carbonyl]-5-[3-methoxy-4-[4-[2-methyl-5-(quinolin-8-ylsulfamoyl)benzoyl]piperazin-1-yl]phenyl]-4-methylbenzenesulfonamide
SMILESCCCCc1ccc(NS(=O)(=O)c2cc(C(=O)N3CCN(c4ccc(OC)c(F)c4)CC3)c(C)c(-c3ccc(N4CCN(C(=O)c5cc(S(=O)(=O)Nc6cccc7cccnc67)ccc5C)CC4)c(OC)c3)c2)cc1
InChIInChI=1S/C57H60FN7O8S2/c1-6-7-10-40-15-18-43(19-16-40)60-75(70,71)46-36-48(39(3)49(37-46)57(67)65-29-25-62(26-30-65)44-20-23-53(72-4)50(58)34-44)42-17-22-52(54(33-42)73-5)63-27-31-64(32-28-63)56(66)47-35-45(21-14-38(47)2)74(68,69)61-51-13-8-11-41-12-9-24-59-55(41)51/h8-9,11-24,33-37,60-61H,6-7,10,25-32H2,1-5H3
InChIKeyWYWCDZAMXNOZNG-UHFFFAOYSA-N
XLogP9.54
TPSA170.79 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001054.28
LogP ≤ 59.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-butylphenyl)-3-[4-(3-fluoro-4-methoxyphenyl)piperazine-1-carbonyl]-5-[3-methoxy-4-[4-[2-methyl-5-(quinolin-8-ylsulfamoyl)benzoyl]piperazin-1-yl]phenyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-(4-butylphenyl)-3-[4-(3-fluoro-4-methoxyphenyl)piperazine-1-carbonyl]-5-[3-methoxy-4-[4-[2-methyl-5-(quinolin-8-ylsulfamoyl)benzoyl]piperazin-1-yl]phenyl]-4-methylbenzenesulfonamide (CID 123899513) is N-(4-butylphenyl)-3-[4-(3-fluoro-4-methoxyphenyl)piperazine-1-carbonyl]-5-[3-methoxy-4-[4-[2-methyl-5-(quinolin-8-ylsulfamoyl)benzoyl]piperazin-1-yl]phenyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-(4-butylphenyl)-3-[4-(3-fluoro-4-methoxyphenyl)piperazine-1-carbonyl]-5-[3-methoxy-4-[4-[2-methyl-5-(quinolin-8-ylsulfamoyl)benzoyl]piperazin-1-yl]phenyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-(4-butylphenyl)-3-[4-(3-fluoro-4-methoxyphenyl)piperazine-1-carbonyl]-5-[3-methoxy-4-[4-[2-methyl-5-(quinolin-8-ylsulfamoyl)benzoyl]piperazin-1-yl]phenyl]-4-methylbenzenesulfonamide is CCCCc1ccc(NS(=O)(=O)c2cc(C(=O)N3CCN(c4ccc(OC)c(F)c4)CC3)c(C)c(-c3ccc(N4CCN(C(=O)c5cc(S(=O)(=O)Nc6cccc7cccnc67)ccc5C)CC4)c(OC)c3)c2)cc1.
What is the InChIKey of N-(4-butylphenyl)-3-[4-(3-fluoro-4-methoxyphenyl)piperazine-1-carbonyl]-5-[3-methoxy-4-[4-[2-methyl-5-(quinolin-8-ylsulfamoyl)benzoyl]piperazin-1-yl]phenyl]-4-methylbenzenesulfonamide?
The InChIKey is WYWCDZAMXNOZNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H60FN7O8S2/c1-6-7-10-40-15-18-43(19-16-40)60-75(70,71)46-36-48(39(3)49(37-46)57(67)65-29-25-62(26-30-65)44-20-23-53(72-4)50(58)34-44)42-17-22-52(54(33-42)73-5)63-27-31-64(32-28-63)56(66)47-35-45(21-14-38(47)2)74(68,69)61-51-13-8-11-41-12-9-24-59-55(41)51/h8-9,11-24,33-37,60-61H,6-7,10,25-32H2,1-5H3.
What are the key properties of N-(4-butylphenyl)-3-[4-(3-fluoro-4-methoxyphenyl)piperazine-1-carbonyl]-5-[3-methoxy-4-[4-[2-methyl-5-(quinolin-8-ylsulfamoyl)benzoyl]piperazin-1-yl]phenyl]-4-methylbenzenesulfonamide?
N-(4-butylphenyl)-3-[4-(3-fluoro-4-methoxyphenyl)piperazine-1-carbonyl]-5-[3-methoxy-4-[4-[2-methyl-5-(quinolin-8-ylsulfamoyl)benzoyl]piperazin-1-yl]phenyl]-4-methylbenzenesulfonamide has a molecular weight of 1054.28 g/mol, XLogP of 9.54, 16 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-butylphenyl)-3-[4-(3-fluoro-4-methoxyphenyl)piperazine-1-carbonyl]-5-[3-methoxy-4-[4-[2-methyl-5-(quinolin-8-ylsulfamoyl)benzoyl]piperazin-1-yl]phenyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 123899513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).