N-[3-[[3-[2-(dimethylamino)ethoxy]-5-nitroquinoxalin-6-yl]amino]-2,4-difluorophenyl]propane-1-sulfinamide

C21H24F2N6O4S — CID 166795426

IUPACN-[3-[[3-[2-(dimethylamino)ethoxy]-5-nitroquinoxalin-6-yl]amino]-2,4-difluorophenyl]propane-1-sulfinamide
SMILESCCCS(=O)Nc1ccc(F)c(Nc2ccc3ncc(OCCN(C)C)nc3c2[N+](=O)[O-])c1F
InChIInChI=1S/C21H24F2N6O4S/c1-4-11-34(32)27-14-6-5-13(22)19(18(14)23)25-16-8-7-15-20(21(16)29(30)31)26-17(12-24-15)33-10-9-28(2)3/h5-8,12,25,27H,4,9-11H2,1-3H3
InChIKeyYDSZEXSGVSQLJE-UHFFFAOYSA-N
MW494.52 g/mol
LogP3.99
Rot. Bonds11

About N-[3-[[3-[2-(dimethylamino)ethoxy]-5-nitroquinoxalin-6-yl]amino]-2,4-difluorophenyl]propane-1-sulfinamide

N-[3-[[3-[2-(dimethylamino)ethoxy]-5-nitroquinoxalin-6-yl]amino]-2,4-difluorophenyl]propane-1-sulfinamide (PubChem CID 166795426) has the molecular formula C21H24F2N6O4S and a molecular weight of 494.52 g/mol. Its IUPAC name is N-[3-[[3-[2-(dimethylamino)ethoxy]-5-nitroquinoxalin-6-yl]amino]-2,4-difluorophenyl]propane-1-sulfinamide.

Molecular Properties

Compound NameN-[3-[[3-[2-(dimethylamino)ethoxy]-5-nitroquinoxalin-6-yl]amino]-2,4-difluorophenyl]propane-1-sulfinamide
PubChem CID166795426
Molecular FormulaC21H24F2N6O4S
Molecular Weight494.52 g/mol
Exact Mass494.15
IUPAC NameN-[3-[[3-[2-(dimethylamino)ethoxy]-5-nitroquinoxalin-6-yl]amino]-2,4-difluorophenyl]propane-1-sulfinamide
SMILESCCCS(=O)Nc1ccc(F)c(Nc2ccc3ncc(OCCN(C)C)nc3c2[N+](=O)[O-])c1F
InChIInChI=1S/C21H24F2N6O4S/c1-4-11-34(32)27-14-6-5-13(22)19(18(14)23)25-16-8-7-15-20(21(16)29(30)31)26-17(12-24-15)33-10-9-28(2)3/h5-8,12,25,27H,4,9-11H2,1-3H3
InChIKeyYDSZEXSGVSQLJE-UHFFFAOYSA-N
XLogP3.99
TPSA122.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.52
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[3-[[3-[2-(dimethylamino)ethoxy]-5-nitroquinoxalin-6-yl]amino]-2,4-difluorophenyl]propane-1-sulfinamide with MolForge

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Related Compounds

N-[3-[(5-cyano-3-methoxyquinoxalin-6-yl)amino]-2,4-difluorophenyl]propane-1-sulfonamide
CID 135237131
N-(2,5-dichloropyrimidin-4-yl)-5-nitroquinoxalin-6-amine
CID 168806412
3-[2-(dimethylamino)ethoxy]-6-[3-methoxy-4-[(4-methoxyphenyl)methoxy]anilino]quinoxaline-5-carbonitrile
CID 134442346
N',N'-dimethyl-N-(4-nitro-2,1,3-benzoxadiazol-5-yl)propane-1,3-diamine
CID 3749056
2-(6-chloroquinoxalin-2-yl)oxyethyl propanoate
CID 175100340
5-[2-(dimethylamino)ethoxy]-2-nitrobenzaldehyde
CID 11708505
4-[[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]amino]-2-methylsulfanylpyrimidine-5-carbaldehyde
CID 169232854
N-(2-bromo-4-chlorophenyl)propane-1-sulfinamide
CID 130905808
3-[3-(dimethylamino)propoxy]-N-ethyl-2-nitroaniline
CID 80871733
1-[2-[2-(dimethylamino)ethoxy]-4-methylphenyl]-3-(2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)urea
CID 126792257
N,N-diethyl-2-(3-fluoro-2-nitrophenoxy)ethanamine
CID 55101038
6-N-(2-ethylphenyl)-4-N-(2-fluorophenyl)-5-nitropyrimidine-4,6-diamine
CID 23482652

Frequently Asked Questions

What is the IUPAC name of N-[3-[[3-[2-(dimethylamino)ethoxy]-5-nitroquinoxalin-6-yl]amino]-2,4-difluorophenyl]propane-1-sulfinamide?
The IUPAC name of N-[3-[[3-[2-(dimethylamino)ethoxy]-5-nitroquinoxalin-6-yl]amino]-2,4-difluorophenyl]propane-1-sulfinamide (CID 166795426) is N-[3-[[3-[2-(dimethylamino)ethoxy]-5-nitroquinoxalin-6-yl]amino]-2,4-difluorophenyl]propane-1-sulfinamide.
What is the SMILES notation for N-[3-[[3-[2-(dimethylamino)ethoxy]-5-nitroquinoxalin-6-yl]amino]-2,4-difluorophenyl]propane-1-sulfinamide?
The canonical SMILES for N-[3-[[3-[2-(dimethylamino)ethoxy]-5-nitroquinoxalin-6-yl]amino]-2,4-difluorophenyl]propane-1-sulfinamide is CCCS(=O)Nc1ccc(F)c(Nc2ccc3ncc(OCCN(C)C)nc3c2[N+](=O)[O-])c1F.
What is the InChIKey of N-[3-[[3-[2-(dimethylamino)ethoxy]-5-nitroquinoxalin-6-yl]amino]-2,4-difluorophenyl]propane-1-sulfinamide?
The InChIKey is YDSZEXSGVSQLJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F2N6O4S/c1-4-11-34(32)27-14-6-5-13(22)19(18(14)23)25-16-8-7-15-20(21(16)29(30)31)26-17(12-24-15)33-10-9-28(2)3/h5-8,12,25,27H,4,9-11H2,1-3H3.
What are the key properties of N-[3-[[3-[2-(dimethylamino)ethoxy]-5-nitroquinoxalin-6-yl]amino]-2,4-difluorophenyl]propane-1-sulfinamide?
N-[3-[[3-[2-(dimethylamino)ethoxy]-5-nitroquinoxalin-6-yl]amino]-2,4-difluorophenyl]propane-1-sulfinamide has a molecular weight of 494.52 g/mol, XLogP of 3.99, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[3-[2-(dimethylamino)ethoxy]-5-nitroquinoxalin-6-yl]amino]-2,4-difluorophenyl]propane-1-sulfinamide is sourced from PubChem (CID 166795426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).