N-[3-(2-butoxy-3,5-dimethoxyanilino)quinoxalin-2-yl]-1-(1-cyanoethenylsulfanyl)ethenesulfonamide

C25H27N5O5S2 — CID 123691620

IUPACN-[3-(2-butoxy-3,5-dimethoxyanilino)quinoxalin-2-yl]-1-(1-cyanoethenylsulfanyl)ethenesulfonamide
SMILESC=C(C#N)SC(=C)S(=O)(=O)Nc1nc2ccccc2nc1Nc1cc(OC)cc(OC)c1OCCCC
InChIInChI=1S/C25H27N5O5S2/c1-6-7-12-35-23-21(13-18(33-4)14-22(23)34-5)29-24-25(28-20-11-9-8-10-19(20)27-24)30-37(31,32)17(3)36-16(2)15-26/h8-11,13-14H,2-3,6-7,12H2,1,4-5H3,(H,27,29)(H,28,30)
InChIKeyCTKWFASSANCCHY-UHFFFAOYSA-N
MW541.66 g/mol
LogP5.55
Rot. Bonds13

About N-[3-(2-butoxy-3,5-dimethoxyanilino)quinoxalin-2-yl]-1-(1-cyanoethenylsulfanyl)ethenesulfonamide

N-[3-(2-butoxy-3,5-dimethoxyanilino)quinoxalin-2-yl]-1-(1-cyanoethenylsulfanyl)ethenesulfonamide (PubChem CID 123691620) has the molecular formula C25H27N5O5S2 and a molecular weight of 541.66 g/mol. Its IUPAC name is N-[3-(2-butoxy-3,5-dimethoxyanilino)quinoxalin-2-yl]-1-(1-cyanoethenylsulfanyl)ethenesulfonamide.

Molecular Properties

Compound NameN-[3-(2-butoxy-3,5-dimethoxyanilino)quinoxalin-2-yl]-1-(1-cyanoethenylsulfanyl)ethenesulfonamide
PubChem CID123691620
Molecular FormulaC25H27N5O5S2
Molecular Weight541.66 g/mol
Exact Mass541.15
IUPAC NameN-[3-(2-butoxy-3,5-dimethoxyanilino)quinoxalin-2-yl]-1-(1-cyanoethenylsulfanyl)ethenesulfonamide
SMILESC=C(C#N)SC(=C)S(=O)(=O)Nc1nc2ccccc2nc1Nc1cc(OC)cc(OC)c1OCCCC
InChIInChI=1S/C25H27N5O5S2/c1-6-7-12-35-23-21(13-18(33-4)14-22(23)34-5)29-24-25(28-20-11-9-8-10-19(20)27-24)30-37(31,32)17(3)36-16(2)15-26/h8-11,13-14H,2-3,6-7,12H2,1,4-5H3,(H,27,29)(H,28,30)
InChIKeyCTKWFASSANCCHY-UHFFFAOYSA-N
XLogP5.55
TPSA135.46 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.66
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

2-N,3-N-bis(2,3-dimethoxyphenyl)quinoxaline-2,3-diamine
CID 172456219
4-cyano-N-[3-[5-(difluoromethoxy)-2,3-dimethoxyanilino]quinoxalin-2-yl]benzenesulfonamide
CID 56966045
1,1,1-trifluoro-N-[3-[2-(3-hydroxypropoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]methanesulfonamide
CID 56966622
1,1,1-trifluoro-N-[3-(2,3,5-trimethoxyanilino)quinoxalin-2-yl]methanesulfonamide
CID 56966623
1,1,1-trifluoro-N-[3-[2-[2-(2-hydroxyethoxy)ethoxy]-3,5-dimethoxyanilino]quinoxalin-2-yl]methanesulfonamide
CID 56966767
4-fluoro-N-[3-[2-[2-(2-hydroxyethoxy)ethoxy]-3,5-dimethoxyanilino]quinoxalin-2-yl]benzenesulfonamide
CID 56966771
3,4-difluoro-N-[3-[2-(3-hydroxypropoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]benzenesulfonamide
CID 56967053
3,4-difluoro-N-[3-[2-[2-(2-hydroxyethoxy)ethoxy]-3,5-dimethoxyanilino]quinoxalin-2-yl]benzenesulfonamide
CID 56967054
1,1-difluoro-N-[3-[2-(3-hydroxybutoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]methanesulfonamide
CID 56967293
1,1-difluoro-N-[3-[2-(3-hydroxypropoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]methanesulfonamide
CID 68989216
3-N-[5-(difluoromethoxy)-2,3-dimethoxyphenyl]quinoxaline-2,3-diamine
CID 89754946
2-[2-[2,4-Dimethoxy-6-[[3-(trifluoromethylsulfanylamino)quinoxalin-2-yl]amino]phenoxy]ethoxy]ethanol
CID 144366434

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-butoxy-3,5-dimethoxyanilino)quinoxalin-2-yl]-1-(1-cyanoethenylsulfanyl)ethenesulfonamide?
The IUPAC name of N-[3-(2-butoxy-3,5-dimethoxyanilino)quinoxalin-2-yl]-1-(1-cyanoethenylsulfanyl)ethenesulfonamide (CID 123691620) is N-[3-(2-butoxy-3,5-dimethoxyanilino)quinoxalin-2-yl]-1-(1-cyanoethenylsulfanyl)ethenesulfonamide.
What is the SMILES notation for N-[3-(2-butoxy-3,5-dimethoxyanilino)quinoxalin-2-yl]-1-(1-cyanoethenylsulfanyl)ethenesulfonamide?
The canonical SMILES for N-[3-(2-butoxy-3,5-dimethoxyanilino)quinoxalin-2-yl]-1-(1-cyanoethenylsulfanyl)ethenesulfonamide is C=C(C#N)SC(=C)S(=O)(=O)Nc1nc2ccccc2nc1Nc1cc(OC)cc(OC)c1OCCCC.
What is the InChIKey of N-[3-(2-butoxy-3,5-dimethoxyanilino)quinoxalin-2-yl]-1-(1-cyanoethenylsulfanyl)ethenesulfonamide?
The InChIKey is CTKWFASSANCCHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O5S2/c1-6-7-12-35-23-21(13-18(33-4)14-22(23)34-5)29-24-25(28-20-11-9-8-10-19(20)27-24)30-37(31,32)17(3)36-16(2)15-26/h8-11,13-14H,2-3,6-7,12H2,1,4-5H3,(H,27,29)(H,28,30).
What are the key properties of N-[3-(2-butoxy-3,5-dimethoxyanilino)quinoxalin-2-yl]-1-(1-cyanoethenylsulfanyl)ethenesulfonamide?
N-[3-(2-butoxy-3,5-dimethoxyanilino)quinoxalin-2-yl]-1-(1-cyanoethenylsulfanyl)ethenesulfonamide has a molecular weight of 541.66 g/mol, XLogP of 5.55, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-butoxy-3,5-dimethoxyanilino)quinoxalin-2-yl]-1-(1-cyanoethenylsulfanyl)ethenesulfonamide is sourced from PubChem (CID 123691620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).