N-[4-[2-[(3-acetyl-5-chloro-4-hydroxyanilino)methyl]phenyl]sulfanylphenyl]acetamide;2-[3-chloro-2-hydroxy-5-[(2-quinolin-7-ylsulfanylphenyl)methylamino]phenyl]acetaldehyde

C47H40Cl2N4O5S2 — CID 87960442

IUPACN-[4-[2-[(3-acetyl-5-chloro-4-hydroxyanilino)methyl]phenyl]sulfanylphenyl]acetamide;2-[3-chloro-2-hydroxy-5-[(2-quinolin-7-ylsulfanylphenyl)methylamino]phenyl]acetaldehyde
SMILESCC(=O)Nc1ccc(Sc2ccccc2CNc2cc(Cl)c(O)c(C(C)=O)c2)cc1.O=CCc1cc(NCc2ccccc2Sc2ccc3cccnc3c2)cc(Cl)c1O
InChIInChI=1S/C24H19ClN2O2S.C23H21ClN2O3S/c25-21-13-19(12-17(9-11-28)24(21)29)27-15-18-4-1-2-6-23(18)30-20-8-7-16-5-3-10-26-22(16)14-20;1-14(27)20-11-18(12-21(24)23(20)29)25-13-16-5-3-4-6-22(16)30-19-9-7-17(8-10-19)26-15(2)28/h1-8,10-14,27,29H,9,15H2;3-12,25,29H,13H2,1-2H3,(H,26,28)
InChIKeyQCXPJCYVQGSIDT-UHFFFAOYSA-N
MW875.90 g/mol
LogP12.07
Rot. Bonds14

About N-[4-[2-[(3-acetyl-5-chloro-4-hydroxyanilino)methyl]phenyl]sulfanylphenyl]acetamide;2-[3-chloro-2-hydroxy-5-[(2-quinolin-7-ylsulfanylphenyl)methylamino]phenyl]acetaldehyde

N-[4-[2-[(3-acetyl-5-chloro-4-hydroxyanilino)methyl]phenyl]sulfanylphenyl]acetamide;2-[3-chloro-2-hydroxy-5-[(2-quinolin-7-ylsulfanylphenyl)methylamino]phenyl]acetaldehyde (PubChem CID 87960442) has the molecular formula C47H40Cl2N4O5S2 and a molecular weight of 875.90 g/mol. Its IUPAC name is N-[4-[2-[(3-acetyl-5-chloro-4-hydroxyanilino)methyl]phenyl]sulfanylphenyl]acetamide;2-[3-chloro-2-hydroxy-5-[(2-quinolin-7-ylsulfanylphenyl)methylamino]phenyl]acetaldehyde.

Molecular Properties

Compound NameN-[4-[2-[(3-acetyl-5-chloro-4-hydroxyanilino)methyl]phenyl]sulfanylphenyl]acetamide;2-[3-chloro-2-hydroxy-5-[(2-quinolin-7-ylsulfanylphenyl)methylamino]phenyl]acetaldehyde
PubChem CID87960442
Molecular FormulaC47H40Cl2N4O5S2
Molecular Weight875.90 g/mol
Exact Mass874.18
IUPAC NameN-[4-[2-[(3-acetyl-5-chloro-4-hydroxyanilino)methyl]phenyl]sulfanylphenyl]acetamide;2-[3-chloro-2-hydroxy-5-[(2-quinolin-7-ylsulfanylphenyl)methylamino]phenyl]acetaldehyde
SMILESCC(=O)Nc1ccc(Sc2ccccc2CNc2cc(Cl)c(O)c(C(C)=O)c2)cc1.O=CCc1cc(NCc2ccccc2Sc2ccc3cccnc3c2)cc(Cl)c1O
InChIInChI=1S/C24H19ClN2O2S.C23H21ClN2O3S/c25-21-13-19(12-17(9-11-28)24(21)29)27-15-18-4-1-2-6-23(18)30-20-8-7-16-5-3-10-26-22(16)14-20;1-14(27)20-11-18(12-21(24)23(20)29)25-13-16-5-3-4-6-22(16)30-19-9-7-17(8-10-19)26-15(2)28/h1-8,10-14,27,29H,9,15H2;3-12,25,29H,13H2,1-2H3,(H,26,28)
InChIKeyQCXPJCYVQGSIDT-UHFFFAOYSA-N
XLogP12.07
TPSA140.65 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500875.90
LogP ≤ 512.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

3-[[2-(4-acetamidophenyl)sulfanylphenyl]methylamino]-2-hydroxybenzoic acid;2-hydroxy-3-[(2-quinolin-7-ylsulfanylphenyl)methylamino]benzoic acid
CID 158911554
2-(hydroxymethyl)-4-[(2-quinolin-7-ylsulfanylphenyl)methylamino]phenol
CID 69010828
1-[3-chloro-2-hydroxy-5-[[2-(4-methylphenyl)sulfanylphenyl]methylamino]phenyl]ethanone;1-[3-chloro-2-hydroxy-5-[(2-phenylsulfanylphenyl)methylamino]phenyl]ethanone;4-[[2-(4-chlorophenyl)sulfonylphenyl]methylamino]-2-(hydroxymethyl)phenol
CID 87963957
N-[4-[2-[(3-fluoro-2-hydroxyanilino)methyl]phenyl]sulfanylphenyl]acetamide
CID 69011245
N-[4-[2-[(3,4-difluoro-2-hydroxyanilino)methyl]phenyl]sulfanylphenyl]acetamide
CID 69013689
4-[[2-(3,4-dichlorophenyl)sulfanylphenyl]methylamino]-2-(hydroxymethyl)phenol
CID 69010914
2-[2-(4-acetamidophenyl)sulfanylphenyl]acetic acid
CID 23967352
N-[2-[(3,5-dichloro-4-hydroxyanilino)methyl]phenyl]acetamide
CID 107679126
N-(3,4-dichlorophenyl)quinoline-7-carboxamide
CID 142343714
2-chloro-N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]benzamide
CID 30257491
2,6-dibromo-4-[[2-(4-nitrophenyl)sulfanylphenyl]methylamino]phenol
CID 69012091
2-[(3,4-dichloroanilino)methyl]phenol
CID 5078127

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[(3-acetyl-5-chloro-4-hydroxyanilino)methyl]phenyl]sulfanylphenyl]acetamide;2-[3-chloro-2-hydroxy-5-[(2-quinolin-7-ylsulfanylphenyl)methylamino]phenyl]acetaldehyde?
The IUPAC name of N-[4-[2-[(3-acetyl-5-chloro-4-hydroxyanilino)methyl]phenyl]sulfanylphenyl]acetamide;2-[3-chloro-2-hydroxy-5-[(2-quinolin-7-ylsulfanylphenyl)methylamino]phenyl]acetaldehyde (CID 87960442) is N-[4-[2-[(3-acetyl-5-chloro-4-hydroxyanilino)methyl]phenyl]sulfanylphenyl]acetamide;2-[3-chloro-2-hydroxy-5-[(2-quinolin-7-ylsulfanylphenyl)methylamino]phenyl]acetaldehyde.
What is the SMILES notation for N-[4-[2-[(3-acetyl-5-chloro-4-hydroxyanilino)methyl]phenyl]sulfanylphenyl]acetamide;2-[3-chloro-2-hydroxy-5-[(2-quinolin-7-ylsulfanylphenyl)methylamino]phenyl]acetaldehyde?
The canonical SMILES for N-[4-[2-[(3-acetyl-5-chloro-4-hydroxyanilino)methyl]phenyl]sulfanylphenyl]acetamide;2-[3-chloro-2-hydroxy-5-[(2-quinolin-7-ylsulfanylphenyl)methylamino]phenyl]acetaldehyde is CC(=O)Nc1ccc(Sc2ccccc2CNc2cc(Cl)c(O)c(C(C)=O)c2)cc1.O=CCc1cc(NCc2ccccc2Sc2ccc3cccnc3c2)cc(Cl)c1O.
What is the InChIKey of N-[4-[2-[(3-acetyl-5-chloro-4-hydroxyanilino)methyl]phenyl]sulfanylphenyl]acetamide;2-[3-chloro-2-hydroxy-5-[(2-quinolin-7-ylsulfanylphenyl)methylamino]phenyl]acetaldehyde?
The InChIKey is QCXPJCYVQGSIDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClN2O2S.C23H21ClN2O3S/c25-21-13-19(12-17(9-11-28)24(21)29)27-15-18-4-1-2-6-23(18)30-20-8-7-16-5-3-10-26-22(16)14-20;1-14(27)20-11-18(12-21(24)23(20)29)25-13-16-5-3-4-6-22(16)30-19-9-7-17(8-10-19)26-15(2)28/h1-8,10-14,27,29H,9,15H2;3-12,25,29H,13H2,1-2H3,(H,26,28).
What are the key properties of N-[4-[2-[(3-acetyl-5-chloro-4-hydroxyanilino)methyl]phenyl]sulfanylphenyl]acetamide;2-[3-chloro-2-hydroxy-5-[(2-quinolin-7-ylsulfanylphenyl)methylamino]phenyl]acetaldehyde?
N-[4-[2-[(3-acetyl-5-chloro-4-hydroxyanilino)methyl]phenyl]sulfanylphenyl]acetamide;2-[3-chloro-2-hydroxy-5-[(2-quinolin-7-ylsulfanylphenyl)methylamino]phenyl]acetaldehyde has a molecular weight of 875.90 g/mol, XLogP of 12.07, 14 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[(3-acetyl-5-chloro-4-hydroxyanilino)methyl]phenyl]sulfanylphenyl]acetamide;2-[3-chloro-2-hydroxy-5-[(2-quinolin-7-ylsulfanylphenyl)methylamino]phenyl]acetaldehyde is sourced from PubChem (CID 87960442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).