2-N-(4-anilinophenyl)-3-N-phenylsulfanylquinoxaline-2,3-diamine

C26H21N5S — CID 143442867

IUPAC2-N-(4-anilinophenyl)-3-N-phenylsulfanylquinoxaline-2,3-diamine
SMILESc1ccc(Nc2ccc(Nc3nc4ccccc4nc3NSc3ccccc3)cc2)cc1
InChIInChI=1S/C26H21N5S/c1-3-9-19(10-4-1)27-20-15-17-21(18-16-20)28-25-26(31-32-22-11-5-2-6-12-22)30-24-14-8-7-13-23(24)29-25/h1-18,27H,(H,28,29)(H,30,31)
InChIKeySSHLLZZSSQQREG-UHFFFAOYSA-N
MW435.56 g/mol
LogP7.24
Rot. Bonds7

About 2-N-(4-anilinophenyl)-3-N-phenylsulfanylquinoxaline-2,3-diamine

2-N-(4-anilinophenyl)-3-N-phenylsulfanylquinoxaline-2,3-diamine (PubChem CID 143442867) has the molecular formula C26H21N5S and a molecular weight of 435.56 g/mol. Its IUPAC name is 2-N-(4-anilinophenyl)-3-N-phenylsulfanylquinoxaline-2,3-diamine.

Molecular Properties

Compound Name2-N-(4-anilinophenyl)-3-N-phenylsulfanylquinoxaline-2,3-diamine
PubChem CID143442867
Molecular FormulaC26H21N5S
Molecular Weight435.56 g/mol
Exact Mass435.15
IUPAC Name2-N-(4-anilinophenyl)-3-N-phenylsulfanylquinoxaline-2,3-diamine
SMILESc1ccc(Nc2ccc(Nc3nc4ccccc4nc3NSc3ccccc3)cc2)cc1
InChIInChI=1S/C26H21N5S/c1-3-9-19(10-4-1)27-20-15-17-21(18-16-20)28-25-26(31-32-22-11-5-2-6-12-22)30-24-14-8-7-13-23(24)29-25/h1-18,27H,(H,28,29)(H,30,31)
InChIKeySSHLLZZSSQQREG-UHFFFAOYSA-N
XLogP7.24
TPSA61.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.56
LogP ≤ 57.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[[3-(phenylsulfanylamino)quinoxalin-2-yl]amino]phenol
CID 143443019
4-[[3-[(4-bromophenyl)sulfanylamino]quinoxalin-2-yl]amino]phenol
CID 143442942
2-[[4-[[3-(phenylsulfanylamino)quinoxalin-2-yl]amino]benzoyl]amino]acetic acid
CID 123481275
3-N-(4-bromophenyl)sulfanyl-2-N-naphthalen-2-ylquinoxaline-2,3-diamine
CID 143442928
4-[[3-[(4-chlorophenyl)sulfanylamino]quinoxalin-2-yl]amino]benzaldehyde
CID 145495864
N-(2-butoxy-2-hydroxyethyl)-4-[[3-(phenylsulfanylamino)quinoxalin-2-yl]amino]benzamide
CID 145495783
4-[[3-[(4-acetamidophenyl)sulfanylamino]quinoxalin-2-yl]amino]-2-hydroxybenzoic acid
CID 145495805
2-N-(3,5-dimethoxyphenyl)-3-N-[4-(trifluoromethyl)phenyl]sulfanylquinoxaline-2,3-diamine
CID 143628600
[3-[[3-(4-carboxy-3-hydroxyanilino)quinoxalin-2-yl]amino]sulfanylphenyl]-methylazanium
CID 145495822
2-N-(2-fluorophenyl)-3-N-(4-methylphenyl)sulfanylquinoxaline-2,3-diamine
CID 123918736
2-N-(3-amino-5-methoxyphenyl)-3-N-(3-aminophenyl)sulfanylquinoxaline-2,3-diamine
CID 145495859
[3-[[3-(1,3-dihydro-2-benzofuran-5-ylamino)quinoxalin-2-yl]amino]sulfanylphenyl]-hydroxyazanium
CID 143442958

Frequently Asked Questions

What is the IUPAC name of 2-N-(4-anilinophenyl)-3-N-phenylsulfanylquinoxaline-2,3-diamine?
The IUPAC name of 2-N-(4-anilinophenyl)-3-N-phenylsulfanylquinoxaline-2,3-diamine (CID 143442867) is 2-N-(4-anilinophenyl)-3-N-phenylsulfanylquinoxaline-2,3-diamine.
What is the SMILES notation for 2-N-(4-anilinophenyl)-3-N-phenylsulfanylquinoxaline-2,3-diamine?
The canonical SMILES for 2-N-(4-anilinophenyl)-3-N-phenylsulfanylquinoxaline-2,3-diamine is c1ccc(Nc2ccc(Nc3nc4ccccc4nc3NSc3ccccc3)cc2)cc1.
What is the InChIKey of 2-N-(4-anilinophenyl)-3-N-phenylsulfanylquinoxaline-2,3-diamine?
The InChIKey is SSHLLZZSSQQREG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N5S/c1-3-9-19(10-4-1)27-20-15-17-21(18-16-20)28-25-26(31-32-22-11-5-2-6-12-22)30-24-14-8-7-13-23(24)29-25/h1-18,27H,(H,28,29)(H,30,31).
What are the key properties of 2-N-(4-anilinophenyl)-3-N-phenylsulfanylquinoxaline-2,3-diamine?
2-N-(4-anilinophenyl)-3-N-phenylsulfanylquinoxaline-2,3-diamine has a molecular weight of 435.56 g/mol, XLogP of 7.24, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(4-anilinophenyl)-3-N-phenylsulfanylquinoxaline-2,3-diamine is sourced from PubChem (CID 143442867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).