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

C29H29N5O5S — CID 143442827

IUPACN-[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]-3-(methylamino)benzenesulfinamide;3-methylfuran-2-carbaldehyde
SMILESCNc1cccc(S(=O)Nc2nc3ccccc3nc2Nc2cc(OC)cc(OC)c2)c1.Cc1ccoc1C=O
InChIInChI=1S/C23H23N5O3S.C6H6O2/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;1-5-2-3-8-6(5)4-7/h4-14,24H,1-3H3,(H,25,26)(H,27,28);2-4H,1H3
InChIKeyQAICEIYPJWEPQQ-UHFFFAOYSA-N
MW559.65 g/mol
LogP5.97
Rot. Bonds9

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

N-[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]-3-(methylamino)benzenesulfinamide;3-methylfuran-2-carbaldehyde (PubChem CID 143442827) has the molecular formula C29H29N5O5S and a molecular weight of 559.65 g/mol. Its IUPAC name is N-[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]-3-(methylamino)benzenesulfinamide;3-methylfuran-2-carbaldehyde.

Molecular Properties

Compound NameN-[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]-3-(methylamino)benzenesulfinamide;3-methylfuran-2-carbaldehyde
PubChem CID143442827
Molecular FormulaC29H29N5O5S
Molecular Weight559.65 g/mol
Exact Mass559.19
IUPAC NameN-[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]-3-(methylamino)benzenesulfinamide;3-methylfuran-2-carbaldehyde
SMILESCNc1cccc(S(=O)Nc2nc3ccccc3nc2Nc2cc(OC)cc(OC)c2)c1.Cc1ccoc1C=O
InChIInChI=1S/C23H23N5O3S.C6H6O2/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;1-5-2-3-8-6(5)4-7/h4-14,24H,1-3H3,(H,25,26)(H,27,28);2-4H,1H3
InChIKeyQAICEIYPJWEPQQ-UHFFFAOYSA-N
XLogP5.97
TPSA127.61 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.65
LogP ≤ 55.97
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;pyridine-3-carbaldehyde
CID 145495860
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]-2-[3-(dimethylamino)propyl-methylamino]acetamide
CID 145495662
N-[3-[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfinamoylphenyl]piperidine-2-carboxamide
CID 143442925
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-N-(3,5-dimethoxyphenyl)-3-N,3-N-dimethylquinoxaline-2,3-diamine
CID 68879668
N-[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]-3,4-dimethylbenzenesulfonamide
CID 1402865
2-(3,5-dimethoxyanilino)-3-[3-[(2-methylbenzoyl)amino]-N-sulfinatoanilino]quinoxaline
CID 175266289
N-[4-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]amino]phenyl]-2-(dimethylamino)acetamide
CID 143442920
3-benzylsulfonyl-N-(3,5-dimethoxyphenyl)quinoxalin-2-amine
CID 141211320
2-(butylamino)-N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]amino]sulfanylphenyl]acetamide
CID 145495869

Frequently Asked Questions

What is the IUPAC name of N-[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]-3-(methylamino)benzenesulfinamide;3-methylfuran-2-carbaldehyde?
The IUPAC name of N-[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]-3-(methylamino)benzenesulfinamide;3-methylfuran-2-carbaldehyde (CID 143442827) is N-[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]-3-(methylamino)benzenesulfinamide;3-methylfuran-2-carbaldehyde.
What is the SMILES notation for N-[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]-3-(methylamino)benzenesulfinamide;3-methylfuran-2-carbaldehyde?
The canonical SMILES for N-[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]-3-(methylamino)benzenesulfinamide;3-methylfuran-2-carbaldehyde is CNc1cccc(S(=O)Nc2nc3ccccc3nc2Nc2cc(OC)cc(OC)c2)c1.Cc1ccoc1C=O.
What is the InChIKey of N-[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]-3-(methylamino)benzenesulfinamide;3-methylfuran-2-carbaldehyde?
The InChIKey is QAICEIYPJWEPQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O3S.C6H6O2/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;1-5-2-3-8-6(5)4-7/h4-14,24H,1-3H3,(H,25,26)(H,27,28);2-4H,1H3.
What are the key properties of N-[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]-3-(methylamino)benzenesulfinamide;3-methylfuran-2-carbaldehyde?
N-[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]-3-(methylamino)benzenesulfinamide;3-methylfuran-2-carbaldehyde has a molecular weight of 559.65 g/mol, XLogP of 5.97, 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;3-methylfuran-2-carbaldehyde is sourced from PubChem (CID 143442827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).