N-[3-[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfinamoylphenyl]-2-[3-(dimethylamino)propyl-methylamino]acetamide

C30H37N7O4S — CID 145495662

IUPACN-[3-[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfinamoylphenyl]-2-[3-(dimethylamino)propyl-methylamino]acetamide
SMILESCOc1cc(Nc2nc3ccccc3nc2NS(=O)c2cccc(NC(=O)CN(C)CCCN(C)C)c2)cc(OC)c1
InChIInChI=1S/C30H37N7O4S/c1-36(2)14-9-15-37(3)20-28(38)31-21-10-8-11-25(18-21)42(39)35-30-29(33-26-12-6-7-13-27(26)34-30)32-22-16-23(40-4)19-24(17-22)41-5/h6-8,10-13,16-19H,9,14-15,20H2,1-5H3,(H,31,38)(H,32,33)(H,34,35)
InChIKeyXVSOSEPJQLTHLF-UHFFFAOYSA-N
MW591.74 g/mol
LogP4.35
Rot. Bonds14

About N-[3-[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfinamoylphenyl]-2-[3-(dimethylamino)propyl-methylamino]acetamide

N-[3-[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfinamoylphenyl]-2-[3-(dimethylamino)propyl-methylamino]acetamide (PubChem CID 145495662) has the molecular formula C30H37N7O4S and a molecular weight of 591.74 g/mol. Its IUPAC name is N-[3-[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfinamoylphenyl]-2-[3-(dimethylamino)propyl-methylamino]acetamide.

Molecular Properties

Compound NameN-[3-[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfinamoylphenyl]-2-[3-(dimethylamino)propyl-methylamino]acetamide
PubChem CID145495662
Molecular FormulaC30H37N7O4S
Molecular Weight591.74 g/mol
Exact Mass591.26
IUPAC NameN-[3-[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfinamoylphenyl]-2-[3-(dimethylamino)propyl-methylamino]acetamide
SMILESCOc1cc(Nc2nc3ccccc3nc2NS(=O)c2cccc(NC(=O)CN(C)CCCN(C)C)c2)cc(OC)c1
InChIInChI=1S/C30H37N7O4S/c1-36(2)14-9-15-37(3)20-28(38)31-21-10-8-11-25(18-21)42(39)35-30-29(33-26-12-6-7-13-27(26)34-30)32-22-16-23(40-4)19-24(17-22)41-5/h6-8,10-13,16-19H,9,14-15,20H2,1-5H3,(H,31,38)(H,32,33)(H,34,35)
InChIKeyXVSOSEPJQLTHLF-UHFFFAOYSA-N
XLogP4.35
TPSA120.95 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.74
LogP ≤ 54.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

N-[3-[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfinamoylphenyl]-2-(methylamino)propanamide
CID 145495659
N-[4-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]amino]phenyl]-2-(dimethylamino)acetamide
CID 143442920
N-[3-[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfinamoylphenyl]piperidine-2-carboxamide
CID 143442925
2-[2-(dimethylamino)ethyl-methylamino]-N-[3-[[3-[3-(hydroxymethyl)-5-methoxyanilino]quinoxalin-2-yl]sulfamoyl]phenyl]acetamide
CID 70906967
N-[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]-3-(methylamino)benzenesulfinamide;3-methylfuran-2-carbaldehyde
CID 143442827
N-[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]-3-(methylamino)benzenesulfinamide;pyridine-3-carbaldehyde
CID 145495860
2-bromo-N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]acetamide
CID 59249165
3-[[2-(3-methoxyanilino)-2-oxoethyl]-methylamino]-N-phenylpropanamide
CID 38300605
2-(3,5-dimethoxyanilino)-3-[3-[[2-(N-propan-2-ylanilino)acetyl]amino]-N-sulfinatoanilino]quinoxaline
CID 174609724
2-[cyclopropylmethyl(propyl)amino]-N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]amino]sulfanylphenyl]acetamide
CID 145495741
2-(3,5-dimethoxyanilino)-3-[3-[[2-(propan-2-ylamino)acetyl]amino]-N-sulfinoanilino]quinoxaline
CID 174609769
1,1-bis[3-(dimethylamino)propyl]-3-(3-methoxyphenyl)thiourea
CID 8615750

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfinamoylphenyl]-2-[3-(dimethylamino)propyl-methylamino]acetamide?
The IUPAC name of N-[3-[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfinamoylphenyl]-2-[3-(dimethylamino)propyl-methylamino]acetamide (CID 145495662) is N-[3-[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfinamoylphenyl]-2-[3-(dimethylamino)propyl-methylamino]acetamide.
What is the SMILES notation for N-[3-[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfinamoylphenyl]-2-[3-(dimethylamino)propyl-methylamino]acetamide?
The canonical SMILES for N-[3-[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfinamoylphenyl]-2-[3-(dimethylamino)propyl-methylamino]acetamide is COc1cc(Nc2nc3ccccc3nc2NS(=O)c2cccc(NC(=O)CN(C)CCCN(C)C)c2)cc(OC)c1.
What is the InChIKey of N-[3-[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfinamoylphenyl]-2-[3-(dimethylamino)propyl-methylamino]acetamide?
The InChIKey is XVSOSEPJQLTHLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N7O4S/c1-36(2)14-9-15-37(3)20-28(38)31-21-10-8-11-25(18-21)42(39)35-30-29(33-26-12-6-7-13-27(26)34-30)32-22-16-23(40-4)19-24(17-22)41-5/h6-8,10-13,16-19H,9,14-15,20H2,1-5H3,(H,31,38)(H,32,33)(H,34,35).
What are the key properties of N-[3-[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfinamoylphenyl]-2-[3-(dimethylamino)propyl-methylamino]acetamide?
N-[3-[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfinamoylphenyl]-2-[3-(dimethylamino)propyl-methylamino]acetamide has a molecular weight of 591.74 g/mol, XLogP of 4.35, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfinamoylphenyl]-2-[3-(dimethylamino)propyl-methylamino]acetamide is sourced from PubChem (CID 145495662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).