2-(2-chloro-5-methoxyanilino)-3-[3-[2-(dimethylamino)ethylcarbamoyl]-4-fluoro-N-sulfinoanilino]quinoxaline

C26H26ClFN6O4S — CID 174691319

IUPAC2-(2-chloro-5-methoxyanilino)-3-[3-[2-(dimethylamino)ethylcarbamoyl]-4-fluoro-N-sulfinoanilino]quinoxaline
SMILESCOc1ccc(Cl)c(Nc2nc3ccccc3nc2N(c2ccc(F)c(C(=O)NCCN(C)C)c2)S(=O)O)c1
InChIInChI=1S/C26H26ClFN6O4S/c1-33(2)13-12-29-26(35)18-14-16(8-11-20(18)28)34(39(36)37)25-24(30-21-6-4-5-7-22(21)32-25)31-23-15-17(38-3)9-10-19(23)27/h4-11,14-15H,12-13H2,1-3H3,(H,29,35)(H,30,31)(H,36,37)
InChIKeyPXOFDMQOUPYHLB-UHFFFAOYSA-N
MW573.05 g/mol
LogP4.74
Rot. Bonds10

About 2-(2-chloro-5-methoxyanilino)-3-[3-[2-(dimethylamino)ethylcarbamoyl]-4-fluoro-N-sulfinoanilino]quinoxaline

2-(2-chloro-5-methoxyanilino)-3-[3-[2-(dimethylamino)ethylcarbamoyl]-4-fluoro-N-sulfinoanilino]quinoxaline (PubChem CID 174691319) has the molecular formula C26H26ClFN6O4S and a molecular weight of 573.05 g/mol. Its IUPAC name is 2-(2-chloro-5-methoxyanilino)-3-[3-[2-(dimethylamino)ethylcarbamoyl]-4-fluoro-N-sulfinoanilino]quinoxaline.

Molecular Properties

Compound Name2-(2-chloro-5-methoxyanilino)-3-[3-[2-(dimethylamino)ethylcarbamoyl]-4-fluoro-N-sulfinoanilino]quinoxaline
PubChem CID174691319
Molecular FormulaC26H26ClFN6O4S
Molecular Weight573.05 g/mol
Exact Mass572.14
IUPAC Name2-(2-chloro-5-methoxyanilino)-3-[3-[2-(dimethylamino)ethylcarbamoyl]-4-fluoro-N-sulfinoanilino]quinoxaline
SMILESCOc1ccc(Cl)c(Nc2nc3ccccc3nc2N(c2ccc(F)c(C(=O)NCCN(C)C)c2)S(=O)O)c1
InChIInChI=1S/C26H26ClFN6O4S/c1-33(2)13-12-29-26(35)18-14-16(8-11-20(18)28)34(39(36)37)25-24(30-21-6-4-5-7-22(21)32-25)31-23-15-17(38-3)9-10-19(23)27/h4-11,14-15H,12-13H2,1-3H3,(H,29,35)(H,30,31)(H,36,37)
InChIKeyPXOFDMQOUPYHLB-UHFFFAOYSA-N
XLogP4.74
TPSA119.92 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.05
LogP ≤ 54.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-[[3-(2-chloro-5-methoxyanilino)quinoxalin-2-yl]sulfamoyl]-N-[2-(dimethylamino)ethyl]-2-methoxybenzamide
CID 25101760
[3-[[3-(2-chloro-5-methoxyanilino)quinoxalin-2-yl]-sulfinoamino]benzoyl]imino-(pyridin-4-ylmethylimino)azanium
CID 175280002
2-[3-[(2R)-2-carbamoylpyrrolidin-1-yl]-N-sulfinoanilino]-3-(2-chloro-5-methoxyanilino)quinoxaline
CID 175277644
2-chloro-N-[2-(dimethylamino)ethyl]-4-methoxybenzamide
CID 110763480
2-(3,5-dimethoxyanilino)-3-[3-[(3-fluorobenzoyl)amino]-N-sulfinoanilino]quinoxaline
CID 175266326
2-(2-chloro-5-methoxyanilino)-3-[3-(pyrrol-1-yliminoazaniumylidenecarbamoyl)-N-sulfinatoanilino]quinoxaline
CID 175279995
2-(2-chloro-5-methoxyanilino)-3-[3-(pyridin-3-ylmethyliminoazaniumylidenecarbamoyl)-N-sulfinatoanilino]quinoxaline
CID 174691244
3-chloro-N-[2-(dimethylamino)ethyl]phenazine-1-carboxamide
CID 11580719
2-(3,5-dimethoxyanilino)-3-[3-[[2-(propan-2-ylamino)acetyl]amino]-N-sulfinoanilino]quinoxaline
CID 174609769
5-chloro-2-methoxy-N-[2-(4-methoxy-N-methylanilino)ethyl]benzamide
CID 100530036
5-chloro-2-fluoro-N-[2-(4-methoxyphenyl)ethyl]benzamide
CID 26586018
N-[3-(2-chloro-5-methoxyanilino)quinoxalin-2-yl]-3-(dimethylaminocarbamoyl)benzenesulfonamide
CID 57448635

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-5-methoxyanilino)-3-[3-[2-(dimethylamino)ethylcarbamoyl]-4-fluoro-N-sulfinoanilino]quinoxaline?
The IUPAC name of 2-(2-chloro-5-methoxyanilino)-3-[3-[2-(dimethylamino)ethylcarbamoyl]-4-fluoro-N-sulfinoanilino]quinoxaline (CID 174691319) is 2-(2-chloro-5-methoxyanilino)-3-[3-[2-(dimethylamino)ethylcarbamoyl]-4-fluoro-N-sulfinoanilino]quinoxaline.
What is the SMILES notation for 2-(2-chloro-5-methoxyanilino)-3-[3-[2-(dimethylamino)ethylcarbamoyl]-4-fluoro-N-sulfinoanilino]quinoxaline?
The canonical SMILES for 2-(2-chloro-5-methoxyanilino)-3-[3-[2-(dimethylamino)ethylcarbamoyl]-4-fluoro-N-sulfinoanilino]quinoxaline is COc1ccc(Cl)c(Nc2nc3ccccc3nc2N(c2ccc(F)c(C(=O)NCCN(C)C)c2)S(=O)O)c1.
What is the InChIKey of 2-(2-chloro-5-methoxyanilino)-3-[3-[2-(dimethylamino)ethylcarbamoyl]-4-fluoro-N-sulfinoanilino]quinoxaline?
The InChIKey is PXOFDMQOUPYHLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClFN6O4S/c1-33(2)13-12-29-26(35)18-14-16(8-11-20(18)28)34(39(36)37)25-24(30-21-6-4-5-7-22(21)32-25)31-23-15-17(38-3)9-10-19(23)27/h4-11,14-15H,12-13H2,1-3H3,(H,29,35)(H,30,31)(H,36,37).
What are the key properties of 2-(2-chloro-5-methoxyanilino)-3-[3-[2-(dimethylamino)ethylcarbamoyl]-4-fluoro-N-sulfinoanilino]quinoxaline?
2-(2-chloro-5-methoxyanilino)-3-[3-[2-(dimethylamino)ethylcarbamoyl]-4-fluoro-N-sulfinoanilino]quinoxaline has a molecular weight of 573.05 g/mol, XLogP of 4.74, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-5-methoxyanilino)-3-[3-[2-(dimethylamino)ethylcarbamoyl]-4-fluoro-N-sulfinoanilino]quinoxaline is sourced from PubChem (CID 174691319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).