N-[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]-3-(methylamino)benzenesulfinamide;pyridine-3-carbaldehyde

C29H28N6O4S — CID 145495860

IUPACN-[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]-3-(methylamino)benzenesulfinamide;pyridine-3-carbaldehyde
SMILESCNc1cccc(S(=O)Nc2nc3ccccc3nc2Nc2cc(OC)cc(OC)c2)c1.O=Cc1cccnc1
InChIInChI=1S/C23H23N5O3S.C6H5NO/c1-24-15-7-6-8-19(13-15)32(29)28-23-22(26-20-9-4-5-10-21(20)27-23)25-16-11-17(30-2)14-18(12-16)31-3;8-5-6-2-1-3-7-4-6/h4-14,24H,1-3H3,(H,25,26)(H,27,28);1-5H
InChIKeyIAOHPYNTFIXLMX-UHFFFAOYSA-N
MW556.65 g/mol
LogP5.46
Rot. Bonds9

About N-[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]-3-(methylamino)benzenesulfinamide;pyridine-3-carbaldehyde

N-[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]-3-(methylamino)benzenesulfinamide;pyridine-3-carbaldehyde (PubChem CID 145495860) has the molecular formula C29H28N6O4S and a molecular weight of 556.65 g/mol. Its IUPAC name is N-[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]-3-(methylamino)benzenesulfinamide;pyridine-3-carbaldehyde.

Molecular Properties

Compound NameN-[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]-3-(methylamino)benzenesulfinamide;pyridine-3-carbaldehyde
PubChem CID145495860
Molecular FormulaC29H28N6O4S
Molecular Weight556.65 g/mol
Exact Mass556.19
IUPAC NameN-[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]-3-(methylamino)benzenesulfinamide;pyridine-3-carbaldehyde
SMILESCNc1cccc(S(=O)Nc2nc3ccccc3nc2Nc2cc(OC)cc(OC)c2)c1.O=Cc1cccnc1
InChIInChI=1S/C23H23N5O3S.C6H5NO/c1-24-15-7-6-8-19(13-15)32(29)28-23-22(26-20-9-4-5-10-21(20)27-23)25-16-11-17(30-2)14-18(12-16)31-3;8-5-6-2-1-3-7-4-6/h4-14,24H,1-3H3,(H,25,26)(H,27,28);1-5H
InChIKeyIAOHPYNTFIXLMX-UHFFFAOYSA-N
XLogP5.46
TPSA127.36 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.65
LogP ≤ 55.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]-3-(methylamino)benzenesulfinamide;3-methylfuran-2-carbaldehyde
CID 143442827
N-[3-[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfinamoylphenyl]-2-(methylamino)propanamide
CID 145495659
N-[3-[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfinamoylphenyl]piperidine-2-carboxamide
CID 143442925
N-[3-[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfinamoylphenyl]-2-[3-(dimethylamino)propyl-methylamino]acetamide
CID 145495662
N-(3,5-dimethoxyphenyl)-3-[[3-(methylamino)phenyl]sulfonylmethyl]quinoxalin-2-amine
CID 58274304
2-N-(3,5-dimethoxyphenyl)-3-N-[4-(methylamino)phenoxy]quinoxaline-2,3-diamine
CID 145134762
2-(3,5-dimethoxyanilino)-3-[3-(3-pyridin-3-ylpropanoylamino)-N-sulfinatoanilino]quinoxaline
CID 174624252
2-N-(3,5-dimethoxyphenyl)-3-N,3-N-dimethylquinoxaline-2,3-diamine
CID 68879668
2-(3-chloro-5-methoxyanilino)pyridine-3-carbaldehyde
CID 118011803
N-[3-(3-methoxyanilino)quinoxalin-2-yl]thiophene-2-sulfonamide
CID 2309402
N-[3-[[3-(3-hydroxy-5-methoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]-2-pyridin-3-ylacetamide
CID 59249030
3-benzylsulfonyl-N-(3,5-dimethoxyphenyl)quinoxalin-2-amine
CID 141211320

Frequently Asked Questions

What is the IUPAC name of N-[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]-3-(methylamino)benzenesulfinamide;pyridine-3-carbaldehyde?
The IUPAC name of N-[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]-3-(methylamino)benzenesulfinamide;pyridine-3-carbaldehyde (CID 145495860) is N-[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]-3-(methylamino)benzenesulfinamide;pyridine-3-carbaldehyde.
What is the SMILES notation for N-[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]-3-(methylamino)benzenesulfinamide;pyridine-3-carbaldehyde?
The canonical SMILES for N-[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]-3-(methylamino)benzenesulfinamide;pyridine-3-carbaldehyde is CNc1cccc(S(=O)Nc2nc3ccccc3nc2Nc2cc(OC)cc(OC)c2)c1.O=Cc1cccnc1.
What is the InChIKey of N-[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]-3-(methylamino)benzenesulfinamide;pyridine-3-carbaldehyde?
The InChIKey is IAOHPYNTFIXLMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O3S.C6H5NO/c1-24-15-7-6-8-19(13-15)32(29)28-23-22(26-20-9-4-5-10-21(20)27-23)25-16-11-17(30-2)14-18(12-16)31-3;8-5-6-2-1-3-7-4-6/h4-14,24H,1-3H3,(H,25,26)(H,27,28);1-5H.
What are the key properties of N-[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]-3-(methylamino)benzenesulfinamide;pyridine-3-carbaldehyde?
N-[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]-3-(methylamino)benzenesulfinamide;pyridine-3-carbaldehyde has a molecular weight of 556.65 g/mol, XLogP of 5.46, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]-3-(methylamino)benzenesulfinamide;pyridine-3-carbaldehyde is sourced from PubChem (CID 145495860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).