4-[[3-[(4-bromophenyl)sulfanylamino]quinoxalin-2-yl]amino]phenol

C20H15BrN4OS — CID 143442942

IUPAC4-[[3-[(4-bromophenyl)sulfanylamino]quinoxalin-2-yl]amino]phenol
SMILESOc1ccc(Nc2nc3ccccc3nc2NSc2ccc(Br)cc2)cc1
InChIInChI=1S/C20H15BrN4OS/c21-13-5-11-16(12-6-13)27-25-20-19(22-14-7-9-15(26)10-8-14)23-17-3-1-2-4-18(17)24-20/h1-12,26H,(H,22,23)(H,24,25)
InChIKeyYYGLCTKPSUIGBR-UHFFFAOYSA-N
MW439.34 g/mol
LogP5.96
Rot. Bonds5

About 4-[[3-[(4-bromophenyl)sulfanylamino]quinoxalin-2-yl]amino]phenol

4-[[3-[(4-bromophenyl)sulfanylamino]quinoxalin-2-yl]amino]phenol (PubChem CID 143442942) has the molecular formula C20H15BrN4OS and a molecular weight of 439.34 g/mol. Its IUPAC name is 4-[[3-[(4-bromophenyl)sulfanylamino]quinoxalin-2-yl]amino]phenol.

Molecular Properties

Compound Name4-[[3-[(4-bromophenyl)sulfanylamino]quinoxalin-2-yl]amino]phenol
PubChem CID143442942
Molecular FormulaC20H15BrN4OS
Molecular Weight439.34 g/mol
Exact Mass438.01
IUPAC Name4-[[3-[(4-bromophenyl)sulfanylamino]quinoxalin-2-yl]amino]phenol
SMILESOc1ccc(Nc2nc3ccccc3nc2NSc2ccc(Br)cc2)cc1
InChIInChI=1S/C20H15BrN4OS/c21-13-5-11-16(12-6-13)27-25-20-19(22-14-7-9-15(26)10-8-14)23-17-3-1-2-4-18(17)24-20/h1-12,26H,(H,22,23)(H,24,25)
InChIKeyYYGLCTKPSUIGBR-UHFFFAOYSA-N
XLogP5.96
TPSA70.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.34
LogP ≤ 55.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-N-(4-bromophenyl)sulfanyl-2-N-naphthalen-2-ylquinoxaline-2,3-diamine
CID 143442928
2-N-(4-anilinophenyl)-3-N-phenylsulfanylquinoxaline-2,3-diamine
CID 143442867
3-[[3-(phenylsulfanylamino)quinoxalin-2-yl]amino]phenol
CID 143443019
4-[[3-[(4-chlorophenyl)sulfanylamino]quinoxalin-2-yl]amino]benzaldehyde
CID 145495864
2-[[4-[[3-(phenylsulfanylamino)quinoxalin-2-yl]amino]benzoyl]amino]acetic acid
CID 123481275
4-[[3-[(4-acetamidophenyl)sulfanylamino]quinoxalin-2-yl]amino]-2-hydroxybenzoic acid
CID 145495805
2-N,3-N-bis(3,5-dibromophenyl)quinoxaline-2,3-diamine
CID 177346628
2-N-(3,5-dimethoxyphenyl)-3-N-[4-(trifluoromethyl)phenyl]sulfanylquinoxaline-2,3-diamine
CID 143628600
2-N-(2-fluorophenyl)-3-N-(4-methylphenyl)sulfanylquinoxaline-2,3-diamine
CID 123918736
N-(4-bromophenyl)-3-(4-methoxyphenyl)sulfanylbenzo[g]quinoxalin-2-amine
CID 70163412
N-(2-butoxy-2-hydroxyethyl)-4-[[3-(phenylsulfanylamino)quinoxalin-2-yl]amino]benzamide
CID 145495783
4-bromo-N-[3-(4-methoxyanilino)quinoxalin-2-yl]benzenesulfonamide
CID 2837515

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[(4-bromophenyl)sulfanylamino]quinoxalin-2-yl]amino]phenol?
The IUPAC name of 4-[[3-[(4-bromophenyl)sulfanylamino]quinoxalin-2-yl]amino]phenol (CID 143442942) is 4-[[3-[(4-bromophenyl)sulfanylamino]quinoxalin-2-yl]amino]phenol.
What is the SMILES notation for 4-[[3-[(4-bromophenyl)sulfanylamino]quinoxalin-2-yl]amino]phenol?
The canonical SMILES for 4-[[3-[(4-bromophenyl)sulfanylamino]quinoxalin-2-yl]amino]phenol is Oc1ccc(Nc2nc3ccccc3nc2NSc2ccc(Br)cc2)cc1.
What is the InChIKey of 4-[[3-[(4-bromophenyl)sulfanylamino]quinoxalin-2-yl]amino]phenol?
The InChIKey is YYGLCTKPSUIGBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrN4OS/c21-13-5-11-16(12-6-13)27-25-20-19(22-14-7-9-15(26)10-8-14)23-17-3-1-2-4-18(17)24-20/h1-12,26H,(H,22,23)(H,24,25).
What are the key properties of 4-[[3-[(4-bromophenyl)sulfanylamino]quinoxalin-2-yl]amino]phenol?
4-[[3-[(4-bromophenyl)sulfanylamino]quinoxalin-2-yl]amino]phenol has a molecular weight of 439.34 g/mol, XLogP of 5.96, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[(4-bromophenyl)sulfanylamino]quinoxalin-2-yl]amino]phenol is sourced from PubChem (CID 143442942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).