2-[8-[[4-[4-[(3-butoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]sulfamoyl]quinolin-6-yl]-N-[4-[4-(2-cyclopropylacetyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide

C56H58N8O8S2 — CID 170078184

IUPAC2-[8-[[4-[4-[(3-butoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]sulfamoyl]quinolin-6-yl]-N-[4-[4-(2-cyclopropylacetyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
SMILESCCCCOc1cccc(CN2CCN(C(=O)c3ccc(NS(=O)(=O)c4cc(-c5ccc6cccc(S(=O)(=O)Nc7ccc(C(=O)N8CCN(C(=O)CC9CC9)CC8)cc7)c6n5)cc5cccnc45)cc3)CC2)c1
InChIInChI=1S/C56H58N8O8S2/c1-2-3-33-72-48-10-4-7-40(34-48)38-61-25-27-63(28-26-61)55(66)42-16-21-47(22-17-42)60-74(70,71)51-37-45(36-44-9-6-24-57-53(44)51)49-23-18-41-8-5-11-50(54(41)58-49)73(68,69)59-46-19-14-43(15-20-46)56(67)64-31-29-62(30-32-64)52(65)35-39-12-13-39/h4-11,14-24,34,36-37,39,59-60H,2-3,12-13,25-33,35,38H2,1H3
InChIKeyUQQIKDVJPMEQKA-UHFFFAOYSA-N
MW1035.26 g/mol
LogP8.27
Rot. Bonds17

About 2-[8-[[4-[4-[(3-butoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]sulfamoyl]quinolin-6-yl]-N-[4-[4-(2-cyclopropylacetyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide

2-[8-[[4-[4-[(3-butoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]sulfamoyl]quinolin-6-yl]-N-[4-[4-(2-cyclopropylacetyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide (PubChem CID 170078184) has the molecular formula C56H58N8O8S2 and a molecular weight of 1035.26 g/mol. Its IUPAC name is 2-[8-[[4-[4-[(3-butoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]sulfamoyl]quinolin-6-yl]-N-[4-[4-(2-cyclopropylacetyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide.

Molecular Properties

Compound Name2-[8-[[4-[4-[(3-butoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]sulfamoyl]quinolin-6-yl]-N-[4-[4-(2-cyclopropylacetyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
PubChem CID170078184
Molecular FormulaC56H58N8O8S2
Molecular Weight1035.26 g/mol
Exact Mass1034.38
IUPAC Name2-[8-[[4-[4-[(3-butoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]sulfamoyl]quinolin-6-yl]-N-[4-[4-(2-cyclopropylacetyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
SMILESCCCCOc1cccc(CN2CCN(C(=O)c3ccc(NS(=O)(=O)c4cc(-c5ccc6cccc(S(=O)(=O)Nc7ccc(C(=O)N8CCN(C(=O)CC9CC9)CC8)cc7)c6n5)cc5cccnc45)cc3)CC2)c1
InChIInChI=1S/C56H58N8O8S2/c1-2-3-33-72-48-10-4-7-40(34-48)38-61-25-27-63(28-26-61)55(66)42-16-21-47(22-17-42)60-74(70,71)51-37-45(36-44-9-6-24-57-53(44)51)49-23-18-41-8-5-11-50(54(41)58-49)73(68,69)59-46-19-14-43(15-20-46)56(67)64-31-29-62(30-32-64)52(65)35-39-12-13-39/h4-11,14-24,34,36-37,39,59-60H,2-3,12-13,25-33,35,38H2,1H3
InChIKeyUQQIKDVJPMEQKA-UHFFFAOYSA-N
XLogP8.27
TPSA191.52 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001035.26
LogP ≤ 58.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 2-[8-[[4-[4-[(3-butoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]sulfamoyl]quinolin-6-yl]-N-[4-[4-(2-cyclopropylacetyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[8-[[4-[4-[(3-butoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]sulfamoyl]quinolin-6-yl]-N-[4-[4-(2-cyclopropylacetyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
The IUPAC name of 2-[8-[[4-[4-[(3-butoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]sulfamoyl]quinolin-6-yl]-N-[4-[4-(2-cyclopropylacetyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide (CID 170078184) is 2-[8-[[4-[4-[(3-butoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]sulfamoyl]quinolin-6-yl]-N-[4-[4-(2-cyclopropylacetyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide.
What is the SMILES notation for 2-[8-[[4-[4-[(3-butoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]sulfamoyl]quinolin-6-yl]-N-[4-[4-(2-cyclopropylacetyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
The canonical SMILES for 2-[8-[[4-[4-[(3-butoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]sulfamoyl]quinolin-6-yl]-N-[4-[4-(2-cyclopropylacetyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide is CCCCOc1cccc(CN2CCN(C(=O)c3ccc(NS(=O)(=O)c4cc(-c5ccc6cccc(S(=O)(=O)Nc7ccc(C(=O)N8CCN(C(=O)CC9CC9)CC8)cc7)c6n5)cc5cccnc45)cc3)CC2)c1.
What is the InChIKey of 2-[8-[[4-[4-[(3-butoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]sulfamoyl]quinolin-6-yl]-N-[4-[4-(2-cyclopropylacetyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
The InChIKey is UQQIKDVJPMEQKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H58N8O8S2/c1-2-3-33-72-48-10-4-7-40(34-48)38-61-25-27-63(28-26-61)55(66)42-16-21-47(22-17-42)60-74(70,71)51-37-45(36-44-9-6-24-57-53(44)51)49-23-18-41-8-5-11-50(54(41)58-49)73(68,69)59-46-19-14-43(15-20-46)56(67)64-31-29-62(30-32-64)52(65)35-39-12-13-39/h4-11,14-24,34,36-37,39,59-60H,2-3,12-13,25-33,35,38H2,1H3.
What are the key properties of 2-[8-[[4-[4-[(3-butoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]sulfamoyl]quinolin-6-yl]-N-[4-[4-(2-cyclopropylacetyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
2-[8-[[4-[4-[(3-butoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]sulfamoyl]quinolin-6-yl]-N-[4-[4-(2-cyclopropylacetyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide has a molecular weight of 1035.26 g/mol, XLogP of 8.27, 17 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-[[4-[4-[(3-butoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]sulfamoyl]quinolin-6-yl]-N-[4-[4-(2-cyclopropylacetyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide is sourced from PubChem (CID 170078184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).