4-[[3-[2-(3-hydroxypropoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]sulfamoyl]-N,N-dimethylbenzamide

C28H31N5O7S — CID 56966113

IUPAC4-[[3-[2-(3-hydroxypropoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]sulfamoyl]-N,N-dimethylbenzamide
SMILESCOc1cc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(C(=O)N(C)C)cc2)c(OCCCO)c(OC)c1
InChIInChI=1S/C28H31N5O7S/c1-33(2)28(35)18-10-12-20(13-11-18)41(36,37)32-27-26(29-21-8-5-6-9-22(21)30-27)31-23-16-19(38-3)17-24(39-4)25(23)40-15-7-14-34/h5-6,8-13,16-17,34H,7,14-15H2,1-4H3,(H,29,31)(H,30,32)
InChIKeyOVVCLDRHXJDUGD-UHFFFAOYSA-N
MW581.65 g/mol
LogP3.65
Rot. Bonds12

About 4-[[3-[2-(3-hydroxypropoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]sulfamoyl]-N,N-dimethylbenzamide

4-[[3-[2-(3-hydroxypropoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]sulfamoyl]-N,N-dimethylbenzamide (PubChem CID 56966113) has the molecular formula C28H31N5O7S and a molecular weight of 581.65 g/mol. Its IUPAC name is 4-[[3-[2-(3-hydroxypropoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]sulfamoyl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-[[3-[2-(3-hydroxypropoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]sulfamoyl]-N,N-dimethylbenzamide
PubChem CID56966113
Molecular FormulaC28H31N5O7S
Molecular Weight581.65 g/mol
Exact Mass581.19
IUPAC Name4-[[3-[2-(3-hydroxypropoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]sulfamoyl]-N,N-dimethylbenzamide
SMILESCOc1cc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(C(=O)N(C)C)cc2)c(OCCCO)c(OC)c1
InChIInChI=1S/C28H31N5O7S/c1-33(2)28(35)18-10-12-20(13-11-18)41(36,37)32-27-26(29-21-8-5-6-9-22(21)30-27)31-23-16-19(38-3)17-24(39-4)25(23)40-15-7-14-34/h5-6,8-13,16-17,34H,7,14-15H2,1-4H3,(H,29,31)(H,30,32)
InChIKeyOVVCLDRHXJDUGD-UHFFFAOYSA-N
XLogP3.65
TPSA152.21 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.65
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 4-[[3-[2-(3-hydroxypropoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]sulfamoyl]-N,N-dimethylbenzamide with MolForge

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Related Compounds

N-[4-[[3-[2-(3-hydroxypropoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]sulfamoyl]phenyl]acetamide
CID 56966768
ethyl N-[4-[[3-[2-(3-hydroxypropoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]sulfamoyl]phenyl]carbamate
CID 56966553
N-[3-[2-(3-hydroxypropoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]-1H-pyrazole-4-sulfonamide
CID 122642841
4-(azetidin-1-ylmethyl)-N-[3-[2-(3-hydroxypropoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]benzenesulfonamide
CID 56967233
3-[[3-[2-(3-hydroxypropoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]-methylsulfamoyl]-N,N-dimethylbenzamide
CID 122642854
[[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
4-cyano-N-[3-[2-[3-(dimethylamino)propyl]-3,5-dimethoxyanilino]quinoxalin-2-yl]benzenesulfonamide
CID 56966180
N-[3-(2-butoxy-3,5-dimethoxyanilino)quinoxalin-2-yl]-1-(1-cyanoethenylsulfanyl)ethenesulfonamide
CID 123691620
4-tert-butyl-N-[6-(3-hydroxypropoxy)-5-(2-methoxyphenoxy)-2-(4-methoxyphenyl)pyrimidin-4-yl]benzenesulfonamide
CID 139790288
N-[3-(2-ethylanilino)quinoxalin-2-yl]-4-methoxybenzenesulfonamide
CID 1392214

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[2-(3-hydroxypropoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]sulfamoyl]-N,N-dimethylbenzamide?
The IUPAC name of 4-[[3-[2-(3-hydroxypropoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]sulfamoyl]-N,N-dimethylbenzamide (CID 56966113) is 4-[[3-[2-(3-hydroxypropoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]sulfamoyl]-N,N-dimethylbenzamide.
What is the SMILES notation for 4-[[3-[2-(3-hydroxypropoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]sulfamoyl]-N,N-dimethylbenzamide?
The canonical SMILES for 4-[[3-[2-(3-hydroxypropoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]sulfamoyl]-N,N-dimethylbenzamide is COc1cc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(C(=O)N(C)C)cc2)c(OCCCO)c(OC)c1.
What is the InChIKey of 4-[[3-[2-(3-hydroxypropoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]sulfamoyl]-N,N-dimethylbenzamide?
The InChIKey is OVVCLDRHXJDUGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O7S/c1-33(2)28(35)18-10-12-20(13-11-18)41(36,37)32-27-26(29-21-8-5-6-9-22(21)30-27)31-23-16-19(38-3)17-24(39-4)25(23)40-15-7-14-34/h5-6,8-13,16-17,34H,7,14-15H2,1-4H3,(H,29,31)(H,30,32).
What are the key properties of 4-[[3-[2-(3-hydroxypropoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]sulfamoyl]-N,N-dimethylbenzamide?
4-[[3-[2-(3-hydroxypropoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]sulfamoyl]-N,N-dimethylbenzamide has a molecular weight of 581.65 g/mol, XLogP of 3.65, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[2-(3-hydroxypropoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]sulfamoyl]-N,N-dimethylbenzamide is sourced from PubChem (CID 56966113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).