4-[[3-[(4-chlorophenyl)sulfanylamino]quinoxalin-2-yl]amino]benzaldehyde

C21H15ClN4OS — CID 145495864

IUPAC4-[[3-[(4-chlorophenyl)sulfanylamino]quinoxalin-2-yl]amino]benzaldehyde
SMILESO=Cc1ccc(Nc2nc3ccccc3nc2NSc2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H15ClN4OS/c22-15-7-11-17(12-8-15)28-26-21-20(23-16-9-5-14(13-27)6-10-16)24-18-3-1-2-4-19(18)25-21/h1-13H,(H,23,24)(H,25,26)
InChIKeyKHOCRSWASNYACX-UHFFFAOYSA-N
MW406.90 g/mol
LogP5.96
Rot. Bonds6

About 4-[[3-[(4-chlorophenyl)sulfanylamino]quinoxalin-2-yl]amino]benzaldehyde

4-[[3-[(4-chlorophenyl)sulfanylamino]quinoxalin-2-yl]amino]benzaldehyde (PubChem CID 145495864) has the molecular formula C21H15ClN4OS and a molecular weight of 406.90 g/mol. Its IUPAC name is 4-[[3-[(4-chlorophenyl)sulfanylamino]quinoxalin-2-yl]amino]benzaldehyde.

Molecular Properties

Compound Name4-[[3-[(4-chlorophenyl)sulfanylamino]quinoxalin-2-yl]amino]benzaldehyde
PubChem CID145495864
Molecular FormulaC21H15ClN4OS
Molecular Weight406.90 g/mol
Exact Mass406.07
IUPAC Name4-[[3-[(4-chlorophenyl)sulfanylamino]quinoxalin-2-yl]amino]benzaldehyde
SMILESO=Cc1ccc(Nc2nc3ccccc3nc2NSc2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H15ClN4OS/c22-15-7-11-17(12-8-15)28-26-21-20(23-16-9-5-14(13-27)6-10-16)24-18-3-1-2-4-19(18)25-21/h1-13H,(H,23,24)(H,25,26)
InChIKeyKHOCRSWASNYACX-UHFFFAOYSA-N
XLogP5.96
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.90
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-N-(4-anilinophenyl)-3-N-phenylsulfanylquinoxaline-2,3-diamine
CID 143442867
4-[[3-[(4-bromophenyl)sulfanylamino]quinoxalin-2-yl]amino]phenol
CID 143442942
3-N-(4-bromophenyl)sulfanyl-2-N-naphthalen-2-ylquinoxaline-2,3-diamine
CID 143442928
2-N-(4-chlorophenyl)-3-N-naphthalen-1-ylquinoxaline-2,3-diamine
CID 143894393
2-[[4-[[3-(phenylsulfanylamino)quinoxalin-2-yl]amino]benzoyl]amino]acetic acid
CID 123481275
3-[[3-(phenylsulfanylamino)quinoxalin-2-yl]amino]phenol
CID 143443019
2-N-(2-fluorophenyl)-3-N-(4-methylphenyl)sulfanylquinoxaline-2,3-diamine
CID 123918736
4-[[3-[(4-acetamidophenyl)sulfanylamino]quinoxalin-2-yl]amino]-2-hydroxybenzoic acid
CID 145495805
4-(acridin-9-ylamino)benzaldehyde
CID 125465000
4-chlorobenzaldehyde
CID 7726
4-chloro-N-[3-(4-methylanilino)quinoxalin-2-yl]benzenesulfonamide
CID 1133668
2-N-(3,5-dimethoxyphenyl)-3-N-[4-(trifluoromethyl)phenyl]sulfanylquinoxaline-2,3-diamine
CID 143628600

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[(4-chlorophenyl)sulfanylamino]quinoxalin-2-yl]amino]benzaldehyde?
The IUPAC name of 4-[[3-[(4-chlorophenyl)sulfanylamino]quinoxalin-2-yl]amino]benzaldehyde (CID 145495864) is 4-[[3-[(4-chlorophenyl)sulfanylamino]quinoxalin-2-yl]amino]benzaldehyde.
What is the SMILES notation for 4-[[3-[(4-chlorophenyl)sulfanylamino]quinoxalin-2-yl]amino]benzaldehyde?
The canonical SMILES for 4-[[3-[(4-chlorophenyl)sulfanylamino]quinoxalin-2-yl]amino]benzaldehyde is O=Cc1ccc(Nc2nc3ccccc3nc2NSc2ccc(Cl)cc2)cc1.
What is the InChIKey of 4-[[3-[(4-chlorophenyl)sulfanylamino]quinoxalin-2-yl]amino]benzaldehyde?
The InChIKey is KHOCRSWASNYACX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClN4OS/c22-15-7-11-17(12-8-15)28-26-21-20(23-16-9-5-14(13-27)6-10-16)24-18-3-1-2-4-19(18)25-21/h1-13H,(H,23,24)(H,25,26).
What are the key properties of 4-[[3-[(4-chlorophenyl)sulfanylamino]quinoxalin-2-yl]amino]benzaldehyde?
4-[[3-[(4-chlorophenyl)sulfanylamino]quinoxalin-2-yl]amino]benzaldehyde has a molecular weight of 406.90 g/mol, XLogP of 5.96, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[(4-chlorophenyl)sulfanylamino]quinoxalin-2-yl]amino]benzaldehyde is sourced from PubChem (CID 145495864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).