N-[2-methoxy-4-[4-[[3-methoxy-5-[(E)-1-[2-(methylideneamino)-3-[[4-[4-(2-methyl-1,3-thiazol-5-yl)piperazine-1-carbonyl]phenyl]sulfamoyl]phenyl]prop-1-enyl]-2-pyridinyl]methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide

C53H54N10O8S3 — CID 170084413

IUPACN-[2-methoxy-4-[4-[[3-methoxy-5-[(E)-1-[2-(methylideneamino)-3-[[4-[4-(2-methyl-1,3-thiazol-5-yl)piperazine-1-carbonyl]phenyl]sulfamoyl]phenyl]prop-1-enyl]-2-pyridinyl]methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
SMILESC=Nc1c(/C(=C\C)c2cnc(CN3CCN(C(=O)c4ccc(NS(=O)(=O)c5cccc6cccnc56)c(OC)c4)CC3)c(OC)c2)cccc1S(=O)(=O)Nc1ccc(C(=O)N2CCN(c3cnc(C)s3)CC2)cc1
InChIInChI=1S/C53H54N10O8S3/c1-6-41(42-12-8-14-48(51(42)54-3)73(66,67)58-40-18-15-37(16-19-40)52(64)63-28-26-61(27-29-63)49-33-56-35(2)72-49)39-31-46(71-5)44(57-32-39)34-60-22-24-62(25-23-60)53(65)38-17-20-43(45(30-38)70-4)59-74(68,69)47-13-7-10-36-11-9-21-55-50(36)47/h6-21,30-33,58-59H,3,22-29,34H2,1-2,4-5H3/b41-6-
InChIKeyCVSWQXVDIVEICX-ADHFWHLQSA-N
MW1055.28 g/mol
LogP7.72
Rot. Bonds16

About N-[2-methoxy-4-[4-[[3-methoxy-5-[(E)-1-[2-(methylideneamino)-3-[[4-[4-(2-methyl-1,3-thiazol-5-yl)piperazine-1-carbonyl]phenyl]sulfamoyl]phenyl]prop-1-enyl]-2-pyridinyl]methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide

N-[2-methoxy-4-[4-[[3-methoxy-5-[(E)-1-[2-(methylideneamino)-3-[[4-[4-(2-methyl-1,3-thiazol-5-yl)piperazine-1-carbonyl]phenyl]sulfamoyl]phenyl]prop-1-enyl]-2-pyridinyl]methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide (PubChem CID 170084413) has the molecular formula C53H54N10O8S3 and a molecular weight of 1055.28 g/mol. Its IUPAC name is N-[2-methoxy-4-[4-[[3-methoxy-5-[(E)-1-[2-(methylideneamino)-3-[[4-[4-(2-methyl-1,3-thiazol-5-yl)piperazine-1-carbonyl]phenyl]sulfamoyl]phenyl]prop-1-enyl]-2-pyridinyl]methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide.

Molecular Properties

Compound NameN-[2-methoxy-4-[4-[[3-methoxy-5-[(E)-1-[2-(methylideneamino)-3-[[4-[4-(2-methyl-1,3-thiazol-5-yl)piperazine-1-carbonyl]phenyl]sulfamoyl]phenyl]prop-1-enyl]-2-pyridinyl]methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
PubChem CID170084413
Molecular FormulaC53H54N10O8S3
Molecular Weight1055.28 g/mol
Exact Mass1054.33
IUPAC NameN-[2-methoxy-4-[4-[[3-methoxy-5-[(E)-1-[2-(methylideneamino)-3-[[4-[4-(2-methyl-1,3-thiazol-5-yl)piperazine-1-carbonyl]phenyl]sulfamoyl]phenyl]prop-1-enyl]-2-pyridinyl]methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
SMILESC=Nc1c(/C(=C\C)c2cnc(CN3CCN(C(=O)c4ccc(NS(=O)(=O)c5cccc6cccnc56)c(OC)c4)CC3)c(OC)c2)cccc1S(=O)(=O)Nc1ccc(C(=O)N2CCN(c3cnc(C)s3)CC2)cc1
InChIInChI=1S/C53H54N10O8S3/c1-6-41(42-12-8-14-48(51(42)54-3)73(66,67)58-40-18-15-37(16-19-40)52(64)63-28-26-61(27-29-63)49-33-56-35(2)72-49)39-31-46(71-5)44(57-32-39)34-60-22-24-62(25-23-60)53(65)38-17-20-43(45(30-38)70-4)59-74(68,69)47-13-7-10-36-11-9-21-55-50(36)47/h6-21,30-33,58-59H,3,22-29,34H2,1-2,4-5H3/b41-6-
InChIKeyCVSWQXVDIVEICX-ADHFWHLQSA-N
XLogP7.72
TPSA208.93 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds16
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001055.28
LogP ≤ 57.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze N-[2-methoxy-4-[4-[[3-methoxy-5-[(E)-1-[2-(methylideneamino)-3-[[4-[4-(2-methyl-1,3-thiazol-5-yl)piperazine-1-carbonyl]phenyl]sulfamoyl]phenyl]prop-1-enyl]-2-pyridinyl]methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-methoxy-4-[4-[[3-methoxy-5-[(E)-1-[2-(methylideneamino)-3-[[4-[4-(2-methyl-1,3-thiazol-5-yl)piperazine-1-carbonyl]phenyl]sulfamoyl]phenyl]prop-1-enyl]-2-pyridinyl]methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
The IUPAC name of N-[2-methoxy-4-[4-[[3-methoxy-5-[(E)-1-[2-(methylideneamino)-3-[[4-[4-(2-methyl-1,3-thiazol-5-yl)piperazine-1-carbonyl]phenyl]sulfamoyl]phenyl]prop-1-enyl]-2-pyridinyl]methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide (CID 170084413) is N-[2-methoxy-4-[4-[[3-methoxy-5-[(E)-1-[2-(methylideneamino)-3-[[4-[4-(2-methyl-1,3-thiazol-5-yl)piperazine-1-carbonyl]phenyl]sulfamoyl]phenyl]prop-1-enyl]-2-pyridinyl]methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide.
What is the SMILES notation for N-[2-methoxy-4-[4-[[3-methoxy-5-[(E)-1-[2-(methylideneamino)-3-[[4-[4-(2-methyl-1,3-thiazol-5-yl)piperazine-1-carbonyl]phenyl]sulfamoyl]phenyl]prop-1-enyl]-2-pyridinyl]methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
The canonical SMILES for N-[2-methoxy-4-[4-[[3-methoxy-5-[(E)-1-[2-(methylideneamino)-3-[[4-[4-(2-methyl-1,3-thiazol-5-yl)piperazine-1-carbonyl]phenyl]sulfamoyl]phenyl]prop-1-enyl]-2-pyridinyl]methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide is C=Nc1c(/C(=C\C)c2cnc(CN3CCN(C(=O)c4ccc(NS(=O)(=O)c5cccc6cccnc56)c(OC)c4)CC3)c(OC)c2)cccc1S(=O)(=O)Nc1ccc(C(=O)N2CCN(c3cnc(C)s3)CC2)cc1.
What is the InChIKey of N-[2-methoxy-4-[4-[[3-methoxy-5-[(E)-1-[2-(methylideneamino)-3-[[4-[4-(2-methyl-1,3-thiazol-5-yl)piperazine-1-carbonyl]phenyl]sulfamoyl]phenyl]prop-1-enyl]-2-pyridinyl]methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
The InChIKey is CVSWQXVDIVEICX-ADHFWHLQSA-N. The full InChI is InChI=1S/C53H54N10O8S3/c1-6-41(42-12-8-14-48(51(42)54-3)73(66,67)58-40-18-15-37(16-19-40)52(64)63-28-26-61(27-29-63)49-33-56-35(2)72-49)39-31-46(71-5)44(57-32-39)34-60-22-24-62(25-23-60)53(65)38-17-20-43(45(30-38)70-4)59-74(68,69)47-13-7-10-36-11-9-21-55-50(36)47/h6-21,30-33,58-59H,3,22-29,34H2,1-2,4-5H3/b41-6-.
What are the key properties of N-[2-methoxy-4-[4-[[3-methoxy-5-[(E)-1-[2-(methylideneamino)-3-[[4-[4-(2-methyl-1,3-thiazol-5-yl)piperazine-1-carbonyl]phenyl]sulfamoyl]phenyl]prop-1-enyl]-2-pyridinyl]methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
N-[2-methoxy-4-[4-[[3-methoxy-5-[(E)-1-[2-(methylideneamino)-3-[[4-[4-(2-methyl-1,3-thiazol-5-yl)piperazine-1-carbonyl]phenyl]sulfamoyl]phenyl]prop-1-enyl]-2-pyridinyl]methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide has a molecular weight of 1055.28 g/mol, XLogP of 7.72, 16 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methoxy-4-[4-[[3-methoxy-5-[(E)-1-[2-(methylideneamino)-3-[[4-[4-(2-methyl-1,3-thiazol-5-yl)piperazine-1-carbonyl]phenyl]sulfamoyl]phenyl]prop-1-enyl]-2-pyridinyl]methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide is sourced from PubChem (CID 170084413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).