3-[4-methoxy-3-[[8-[[2-(3-methoxyphenyl)acetyl]-methylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfamoyl]phenyl]-N-pyridin-4-ylprop-2-enamide

C35H36N4O6S — CID 172875312

IUPAC3-[4-methoxy-3-[[8-[[2-(3-methoxyphenyl)acetyl]-methylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfamoyl]phenyl]-N-pyridin-4-ylprop-2-enamide
SMILESCOc1cccc(CC(=O)N(C)C2CCCc3ccc(NS(=O)(=O)c4cc(C=CC(=O)Nc5ccncc5)ccc4OC)cc32)c1
InChIInChI=1S/C35H36N4O6S/c1-39(35(41)22-25-6-4-8-29(20-25)44-2)31-9-5-7-26-12-13-28(23-30(26)31)38-46(42,43)33-21-24(10-14-32(33)45-3)11-15-34(40)37-27-16-18-36-19-17-27/h4,6,8,10-21,23,31,38H,5,7,9,22H2,1-3H3,(H,36,37,40)
InChIKeyCUXJBONFEXBSTQ-UHFFFAOYSA-N
MW640.76 g/mol
LogP5.63
Rot. Bonds11

About 3-[4-methoxy-3-[[8-[[2-(3-methoxyphenyl)acetyl]-methylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfamoyl]phenyl]-N-pyridin-4-ylprop-2-enamide

3-[4-methoxy-3-[[8-[[2-(3-methoxyphenyl)acetyl]-methylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfamoyl]phenyl]-N-pyridin-4-ylprop-2-enamide (PubChem CID 172875312) has the molecular formula C35H36N4O6S and a molecular weight of 640.76 g/mol. Its IUPAC name is 3-[4-methoxy-3-[[8-[[2-(3-methoxyphenyl)acetyl]-methylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfamoyl]phenyl]-N-pyridin-4-ylprop-2-enamide.

Molecular Properties

Compound Name3-[4-methoxy-3-[[8-[[2-(3-methoxyphenyl)acetyl]-methylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfamoyl]phenyl]-N-pyridin-4-ylprop-2-enamide
PubChem CID172875312
Molecular FormulaC35H36N4O6S
Molecular Weight640.76 g/mol
Exact Mass640.24
IUPAC Name3-[4-methoxy-3-[[8-[[2-(3-methoxyphenyl)acetyl]-methylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfamoyl]phenyl]-N-pyridin-4-ylprop-2-enamide
SMILESCOc1cccc(CC(=O)N(C)C2CCCc3ccc(NS(=O)(=O)c4cc(C=CC(=O)Nc5ccncc5)ccc4OC)cc32)c1
InChIInChI=1S/C35H36N4O6S/c1-39(35(41)22-25-6-4-8-29(20-25)44-2)31-9-5-7-26-12-13-28(23-30(26)31)38-46(42,43)33-21-24(10-14-32(33)45-3)11-15-34(40)37-27-16-18-36-19-17-27/h4,6,8,10-21,23,31,38H,5,7,9,22H2,1-3H3,(H,36,37,40)
InChIKeyCUXJBONFEXBSTQ-UHFFFAOYSA-N
XLogP5.63
TPSA126.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.76
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-[4-methoxy-3-[[8-[[2-(3-methoxyphenyl)acetyl]-methylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfamoyl]phenyl]-N-pyridin-4-ylprop-2-enamide with MolForge

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Related Compounds

4-methoxy-3-[[8-[[2-(3-methoxyphenyl)acetyl]-methylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfamoyl]-N,N-dimethylbenzamide
CID 156717607
3-[5-methoxy-2-[[8-[[2-(3-methoxyphenyl)acetyl]-methylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfamoyl]phenyl]-N,N-dimethylbenzamide
CID 156717597
3-[4-methoxy-3-[[8-[[2-(3-methoxyphenyl)acetyl]-methylamino]-7,7-dimethyl-6,8-dihydro-5H-naphthalen-2-yl]sulfamoyl]phenyl]-N,N-dimethylbenzamide
CID 156717586
(E)-3-[4-methoxy-3-(methylsulfamoyl)phenyl]-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]prop-2-enamide
CID 55465438
(E)-3-(1,3-benzodioxol-5-yl)-N-[3-[(4-ethoxyphenyl)sulfamoyl]-4-methoxyphenyl]prop-2-enamide
CID 6065136
(E)-3-(3-methoxyphenyl)-N-(4-methoxy-3-sulfamoylphenyl)prop-2-enamide
CID 24634483
(Z)-3-(3,4-dimethoxyphenyl)-N-pyridin-4-ylprop-2-enamide
CID 2306389
(E)-3-[3-(dimethylsulfamoyl)-4-methoxyphenyl]-N-(9H-fluoren-2-yl)prop-2-enamide
CID 26889820
(E)-3-(3-methoxyphenyl)-N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enamide
CID 75460082
(E)-3-(4-ethoxy-3-methoxyphenyl)-N-pyridin-4-ylprop-2-enamide
CID 39953622
N-(2,3-dihydro-1H-inden-5-yl)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enamide
CID 4291998
(E)-3-(2,6-difluorophenyl)-N-[4-methoxy-3-[(4-methoxyphenyl)sulfamoyl]phenyl]prop-2-enamide
CID 46489533

Frequently Asked Questions

What is the IUPAC name of 3-[4-methoxy-3-[[8-[[2-(3-methoxyphenyl)acetyl]-methylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfamoyl]phenyl]-N-pyridin-4-ylprop-2-enamide?
The IUPAC name of 3-[4-methoxy-3-[[8-[[2-(3-methoxyphenyl)acetyl]-methylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfamoyl]phenyl]-N-pyridin-4-ylprop-2-enamide (CID 172875312) is 3-[4-methoxy-3-[[8-[[2-(3-methoxyphenyl)acetyl]-methylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfamoyl]phenyl]-N-pyridin-4-ylprop-2-enamide.
What is the SMILES notation for 3-[4-methoxy-3-[[8-[[2-(3-methoxyphenyl)acetyl]-methylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfamoyl]phenyl]-N-pyridin-4-ylprop-2-enamide?
The canonical SMILES for 3-[4-methoxy-3-[[8-[[2-(3-methoxyphenyl)acetyl]-methylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfamoyl]phenyl]-N-pyridin-4-ylprop-2-enamide is COc1cccc(CC(=O)N(C)C2CCCc3ccc(NS(=O)(=O)c4cc(C=CC(=O)Nc5ccncc5)ccc4OC)cc32)c1.
What is the InChIKey of 3-[4-methoxy-3-[[8-[[2-(3-methoxyphenyl)acetyl]-methylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfamoyl]phenyl]-N-pyridin-4-ylprop-2-enamide?
The InChIKey is CUXJBONFEXBSTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36N4O6S/c1-39(35(41)22-25-6-4-8-29(20-25)44-2)31-9-5-7-26-12-13-28(23-30(26)31)38-46(42,43)33-21-24(10-14-32(33)45-3)11-15-34(40)37-27-16-18-36-19-17-27/h4,6,8,10-21,23,31,38H,5,7,9,22H2,1-3H3,(H,36,37,40).
What are the key properties of 3-[4-methoxy-3-[[8-[[2-(3-methoxyphenyl)acetyl]-methylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfamoyl]phenyl]-N-pyridin-4-ylprop-2-enamide?
3-[4-methoxy-3-[[8-[[2-(3-methoxyphenyl)acetyl]-methylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfamoyl]phenyl]-N-pyridin-4-ylprop-2-enamide has a molecular weight of 640.76 g/mol, XLogP of 5.63, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-methoxy-3-[[8-[[2-(3-methoxyphenyl)acetyl]-methylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfamoyl]phenyl]-N-pyridin-4-ylprop-2-enamide is sourced from PubChem (CID 172875312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).