6-bromo-2-[(E)-2-(4-chlorophenyl)ethenyl]-N-[2-(3-methylphenoxy)-5-piperidin-1-ylsulfonylphenyl]quinoline-4-carboxamide

C36H31BrClN3O4S — CID 167872300

IUPAC6-bromo-2-[(E)-2-(4-chlorophenyl)ethenyl]-N-[2-(3-methylphenoxy)-5-piperidin-1-ylsulfonylphenyl]quinoline-4-carboxamide
SMILESCc1cccc(Oc2ccc(S(=O)(=O)N3CCCCC3)cc2NC(=O)c2cc(/C=C/c3ccc(Cl)cc3)nc3ccc(Br)cc23)c1
InChIInChI=1S/C36H31BrClN3O4S/c1-24-6-5-7-29(20-24)45-35-17-15-30(46(43,44)41-18-3-2-4-19-41)23-34(35)40-36(42)32-22-28(14-10-25-8-12-27(38)13-9-25)39-33-16-11-26(37)21-31(32)33/h5-17,20-23H,2-4,18-19H2,1H3,(H,40,42)/b14-10+
InChIKeyDRXHEUPYPXKSQM-GXDHUFHOSA-N
MW717.09 g/mol
LogP9.35
Rot. Bonds8

About 6-bromo-2-[(E)-2-(4-chlorophenyl)ethenyl]-N-[2-(3-methylphenoxy)-5-piperidin-1-ylsulfonylphenyl]quinoline-4-carboxamide

6-bromo-2-[(E)-2-(4-chlorophenyl)ethenyl]-N-[2-(3-methylphenoxy)-5-piperidin-1-ylsulfonylphenyl]quinoline-4-carboxamide (PubChem CID 167872300) has the molecular formula C36H31BrClN3O4S and a molecular weight of 717.09 g/mol. Its IUPAC name is 6-bromo-2-[(E)-2-(4-chlorophenyl)ethenyl]-N-[2-(3-methylphenoxy)-5-piperidin-1-ylsulfonylphenyl]quinoline-4-carboxamide.

Molecular Properties

Compound Name6-bromo-2-[(E)-2-(4-chlorophenyl)ethenyl]-N-[2-(3-methylphenoxy)-5-piperidin-1-ylsulfonylphenyl]quinoline-4-carboxamide
PubChem CID167872300
Molecular FormulaC36H31BrClN3O4S
Molecular Weight717.09 g/mol
Exact Mass715.09
IUPAC Name6-bromo-2-[(E)-2-(4-chlorophenyl)ethenyl]-N-[2-(3-methylphenoxy)-5-piperidin-1-ylsulfonylphenyl]quinoline-4-carboxamide
SMILESCc1cccc(Oc2ccc(S(=O)(=O)N3CCCCC3)cc2NC(=O)c2cc(/C=C/c3ccc(Cl)cc3)nc3ccc(Br)cc23)c1
InChIInChI=1S/C36H31BrClN3O4S/c1-24-6-5-7-29(20-24)45-35-17-15-30(46(43,44)41-18-3-2-4-19-41)23-34(35)40-36(42)32-22-28(14-10-25-8-12-27(38)13-9-25)39-33-16-11-26(37)21-31(32)33/h5-17,20-23H,2-4,18-19H2,1H3,(H,40,42)/b14-10+
InChIKeyDRXHEUPYPXKSQM-GXDHUFHOSA-N
XLogP9.35
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.09
LogP ≤ 59.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-bromo-2-[2-(4-chlorophenyl)ethenyl]quinoline-4-carboxylic acid
CID 57361735
2,6-dimethyl-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)quinoline-4-carboxamide
CID 18277170
2-methoxy-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-5-methylbenzamide
CID 9046765
N-(2-ethoxy-5-piperidin-1-ylsulfonylphenyl)-3-methylbenzamide
CID 7761111
N-(ethylcarbamoyl)-2-[2-(3-methylphenoxy)-5-piperidin-1-ylsulfonylanilino]acetamide
CID 24510809
N-(5-chloro-2-methoxyphenyl)-2-methyl-5-piperidin-1-ylsulfonylbenzamide
CID 4781950
3-ethyl-5-methyl-N-(2-phenoxy-5-piperidin-1-ylsulfonylphenyl)-1,2-oxazole-4-carboxamide
CID 55364062
N-(2-ethoxy-5-piperidin-1-ylsulfonylphenyl)-6-methylpyridine-2-carboxamide
CID 30748290
2-chloro-N-(3-methylphenyl)-5-pyrrolidin-1-ylsulfonylbenzamide
CID 9341600
2,4-dichloro-N-(2-ethoxy-5-piperidin-1-ylsulfonylphenyl)benzamide
CID 26265842
N-[2-(3,5-dichlorophenoxy)-5-piperidin-1-ylsulfonylphenyl]propanamide
CID 4831895
2-methyl-N-(2-phenoxy-5-piperidin-1-ylsulfonylphenyl)butanamide
CID 46511334

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-[(E)-2-(4-chlorophenyl)ethenyl]-N-[2-(3-methylphenoxy)-5-piperidin-1-ylsulfonylphenyl]quinoline-4-carboxamide?
The IUPAC name of 6-bromo-2-[(E)-2-(4-chlorophenyl)ethenyl]-N-[2-(3-methylphenoxy)-5-piperidin-1-ylsulfonylphenyl]quinoline-4-carboxamide (CID 167872300) is 6-bromo-2-[(E)-2-(4-chlorophenyl)ethenyl]-N-[2-(3-methylphenoxy)-5-piperidin-1-ylsulfonylphenyl]quinoline-4-carboxamide.
What is the SMILES notation for 6-bromo-2-[(E)-2-(4-chlorophenyl)ethenyl]-N-[2-(3-methylphenoxy)-5-piperidin-1-ylsulfonylphenyl]quinoline-4-carboxamide?
The canonical SMILES for 6-bromo-2-[(E)-2-(4-chlorophenyl)ethenyl]-N-[2-(3-methylphenoxy)-5-piperidin-1-ylsulfonylphenyl]quinoline-4-carboxamide is Cc1cccc(Oc2ccc(S(=O)(=O)N3CCCCC3)cc2NC(=O)c2cc(/C=C/c3ccc(Cl)cc3)nc3ccc(Br)cc23)c1.
What is the InChIKey of 6-bromo-2-[(E)-2-(4-chlorophenyl)ethenyl]-N-[2-(3-methylphenoxy)-5-piperidin-1-ylsulfonylphenyl]quinoline-4-carboxamide?
The InChIKey is DRXHEUPYPXKSQM-GXDHUFHOSA-N. The full InChI is InChI=1S/C36H31BrClN3O4S/c1-24-6-5-7-29(20-24)45-35-17-15-30(46(43,44)41-18-3-2-4-19-41)23-34(35)40-36(42)32-22-28(14-10-25-8-12-27(38)13-9-25)39-33-16-11-26(37)21-31(32)33/h5-17,20-23H,2-4,18-19H2,1H3,(H,40,42)/b14-10+.
What are the key properties of 6-bromo-2-[(E)-2-(4-chlorophenyl)ethenyl]-N-[2-(3-methylphenoxy)-5-piperidin-1-ylsulfonylphenyl]quinoline-4-carboxamide?
6-bromo-2-[(E)-2-(4-chlorophenyl)ethenyl]-N-[2-(3-methylphenoxy)-5-piperidin-1-ylsulfonylphenyl]quinoline-4-carboxamide has a molecular weight of 717.09 g/mol, XLogP of 9.35, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-[(E)-2-(4-chlorophenyl)ethenyl]-N-[2-(3-methylphenoxy)-5-piperidin-1-ylsulfonylphenyl]quinoline-4-carboxamide is sourced from PubChem (CID 167872300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).