3-[[3-[2-(3-hydroxypropoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]-methylsulfamoyl]-N,N-dimethylbenzamide

C29H33N5O7S — CID 122642854

IUPAC3-[[3-[2-(3-hydroxypropoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]-methylsulfamoyl]-N,N-dimethylbenzamide
SMILESCOc1cc(Nc2nc3ccccc3nc2N(C)S(=O)(=O)c2cccc(C(=O)N(C)C)c2)c(OCCCO)c(OC)c1
InChIInChI=1S/C29H33N5O7S/c1-33(2)29(36)19-10-8-11-21(16-19)42(37,38)34(3)28-27(30-22-12-6-7-13-23(22)32-28)31-24-17-20(39-4)18-25(40-5)26(24)41-15-9-14-35/h6-8,10-13,16-18,35H,9,14-15H2,1-5H3,(H,30,31)
InChIKeyXBDWXXMJDXWWIS-UHFFFAOYSA-N
MW595.68 g/mol
LogP3.68
Rot. Bonds12

About 3-[[3-[2-(3-hydroxypropoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]-methylsulfamoyl]-N,N-dimethylbenzamide

3-[[3-[2-(3-hydroxypropoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]-methylsulfamoyl]-N,N-dimethylbenzamide (PubChem CID 122642854) has the molecular formula C29H33N5O7S and a molecular weight of 595.68 g/mol. Its IUPAC name is 3-[[3-[2-(3-hydroxypropoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]-methylsulfamoyl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[[3-[2-(3-hydroxypropoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]-methylsulfamoyl]-N,N-dimethylbenzamide
PubChem CID122642854
Molecular FormulaC29H33N5O7S
Molecular Weight595.68 g/mol
Exact Mass595.21
IUPAC Name3-[[3-[2-(3-hydroxypropoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]-methylsulfamoyl]-N,N-dimethylbenzamide
SMILESCOc1cc(Nc2nc3ccccc3nc2N(C)S(=O)(=O)c2cccc(C(=O)N(C)C)c2)c(OCCCO)c(OC)c1
InChIInChI=1S/C29H33N5O7S/c1-33(2)29(36)19-10-8-11-21(16-19)42(37,38)34(3)28-27(30-22-12-6-7-13-23(22)32-28)31-24-17-20(39-4)18-25(40-5)26(24)41-15-9-14-35/h6-8,10-13,16-18,35H,9,14-15H2,1-5H3,(H,30,31)
InChIKeyXBDWXXMJDXWWIS-UHFFFAOYSA-N
XLogP3.68
TPSA143.42 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.68
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

4-[[3-[2-(3-hydroxypropoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]sulfamoyl]-N,N-dimethylbenzamide
CID 56966113
N-[4-[[3-[2-(3-hydroxypropoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]sulfamoyl]phenyl]acetamide
CID 56966768
N-[3-[2-(3-hydroxypropoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]-1H-pyrazole-4-sulfonamide
CID 122642841
ethyl N-[4-[[3-[2-(3-hydroxypropoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]sulfamoyl]phenyl]carbamate
CID 56966553
4-(azetidin-1-ylmethyl)-N-[3-[2-(3-hydroxypropoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]benzenesulfonamide
CID 56967233
[[2-[2-(dimethylamino)-2-oxoethyl]-4-methyl-3H-pyrazol-4-yl]-[[3-[2-(3-hydroxypropoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]amino]-oxo-λ6-sulfanylidene]oxidanium
CID 163972358
N-[3-[2-(3-hydroxybutoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]methanesulfonamide
CID 56966186
4-[[3-(2,5-dimethoxy-3-methylanilino)quinoxalin-2-yl]methylsulfonyl]-N,N-dimethylbenzamide
CID 149259706
3-[2-(4-hydroxybutyl)-3,5-dimethoxyanilino]quinoxaline-2-carboxamide
CID 122636232
N-[3-(2-butoxy-3,5-dimethoxyanilino)quinoxalin-2-yl]-1-(1-cyanoethenylsulfanyl)ethenesulfonamide
CID 123691620
3-(benzamidocarbamoyl)-N-(4-methoxyphenyl)-N-methylbenzenesulfonamide
CID 2572195
methyl 3-[(4-methoxyphenyl)-methylsulfamoyl]benzoate
CID 8871525

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[2-(3-hydroxypropoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]-methylsulfamoyl]-N,N-dimethylbenzamide?
The IUPAC name of 3-[[3-[2-(3-hydroxypropoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]-methylsulfamoyl]-N,N-dimethylbenzamide (CID 122642854) is 3-[[3-[2-(3-hydroxypropoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]-methylsulfamoyl]-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[[3-[2-(3-hydroxypropoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]-methylsulfamoyl]-N,N-dimethylbenzamide?
The canonical SMILES for 3-[[3-[2-(3-hydroxypropoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]-methylsulfamoyl]-N,N-dimethylbenzamide is COc1cc(Nc2nc3ccccc3nc2N(C)S(=O)(=O)c2cccc(C(=O)N(C)C)c2)c(OCCCO)c(OC)c1.
What is the InChIKey of 3-[[3-[2-(3-hydroxypropoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]-methylsulfamoyl]-N,N-dimethylbenzamide?
The InChIKey is XBDWXXMJDXWWIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N5O7S/c1-33(2)29(36)19-10-8-11-21(16-19)42(37,38)34(3)28-27(30-22-12-6-7-13-23(22)32-28)31-24-17-20(39-4)18-25(40-5)26(24)41-15-9-14-35/h6-8,10-13,16-18,35H,9,14-15H2,1-5H3,(H,30,31).
What are the key properties of 3-[[3-[2-(3-hydroxypropoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]-methylsulfamoyl]-N,N-dimethylbenzamide?
3-[[3-[2-(3-hydroxypropoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]-methylsulfamoyl]-N,N-dimethylbenzamide has a molecular weight of 595.68 g/mol, XLogP of 3.68, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[2-(3-hydroxypropoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]-methylsulfamoyl]-N,N-dimethylbenzamide is sourced from PubChem (CID 122642854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).