N-(5-chloro-2-methoxyphenyl)-2-[4-[(2-phenoxyacetyl)amino]phenyl]sulfanyl-2-phenylacetamide

C29H25ClN2O4S — CID 21168503

IUPACN-(5-chloro-2-methoxyphenyl)-2-[4-[(2-phenoxyacetyl)amino]phenyl]sulfanyl-2-phenylacetamide
SMILESCOc1ccc(Cl)cc1NC(=O)C(Sc1ccc(NC(=O)COc2ccccc2)cc1)c1ccccc1
InChIInChI=1S/C29H25ClN2O4S/c1-35-26-17-12-21(30)18-25(26)32-29(34)28(20-8-4-2-5-9-20)37-24-15-13-22(14-16-24)31-27(33)19-36-23-10-6-3-7-11-23/h2-18,28H,19H2,1H3,(H,31,33)(H,32,34)
InChIKeyAQVFDPDYURNAFI-UHFFFAOYSA-N
MW533.05 g/mol
LogP6.84
Rot. Bonds10

About N-(5-chloro-2-methoxyphenyl)-2-[4-[(2-phenoxyacetyl)amino]phenyl]sulfanyl-2-phenylacetamide

N-(5-chloro-2-methoxyphenyl)-2-[4-[(2-phenoxyacetyl)amino]phenyl]sulfanyl-2-phenylacetamide (PubChem CID 21168503) has the molecular formula C29H25ClN2O4S and a molecular weight of 533.05 g/mol. Its IUPAC name is N-(5-chloro-2-methoxyphenyl)-2-[4-[(2-phenoxyacetyl)amino]phenyl]sulfanyl-2-phenylacetamide.

Molecular Properties

Compound NameN-(5-chloro-2-methoxyphenyl)-2-[4-[(2-phenoxyacetyl)amino]phenyl]sulfanyl-2-phenylacetamide
PubChem CID21168503
Molecular FormulaC29H25ClN2O4S
Molecular Weight533.05 g/mol
Exact Mass532.12
IUPAC NameN-(5-chloro-2-methoxyphenyl)-2-[4-[(2-phenoxyacetyl)amino]phenyl]sulfanyl-2-phenylacetamide
SMILESCOc1ccc(Cl)cc1NC(=O)C(Sc1ccc(NC(=O)COc2ccccc2)cc1)c1ccccc1
InChIInChI=1S/C29H25ClN2O4S/c1-35-26-17-12-21(30)18-25(26)32-29(34)28(20-8-4-2-5-9-20)37-24-15-13-22(14-16-24)31-27(33)19-36-23-10-6-3-7-11-23/h2-18,28H,19H2,1H3,(H,31,33)(H,32,34)
InChIKeyAQVFDPDYURNAFI-UHFFFAOYSA-N
XLogP6.84
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.05
LogP ≤ 56.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-N-(5-chloro-2-methoxyphenyl)-2-phenyl-2-phenylsulfanylacetamide
CID 1371327
2-[4-[(2-phenoxyacetyl)amino]phenyl]sulfanyl-2-phenyl-N-(4-propan-2-ylphenyl)acetamide
CID 23101069
N-(2-ethoxyphenyl)-2-[4-[(2-phenoxyacetyl)amino]phenyl]sulfanyl-2-phenylacetamide
CID 23101245
N-[4-[2-(5-chloro-2-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]cyclohexanecarboxamide
CID 23100911
N-[4-[2-(5-chloro-2-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-nitrobenzamide
CID 21169483
N-(5-chloro-2,4-dimethoxyphenyl)-2-[4-[(2-phenoxyacetyl)amino]phenyl]sulfanylpropanamide
CID 23100140
3-chloro-N-[4-[2-(2,5-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 21168508
4-[4-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobutanoic acid
CID 22786414
N-(4-chloro-2-methoxy-5-methylphenyl)-2-phenyl-2-[4-[(2-phenylacetyl)amino]phenyl]sulfanylacetamide
CID 21168334
N-[4-[2-(2-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]butanamide
CID 22780109
1-(5-chloro-2-methoxyphenyl)-3-[[(2R)-2-phenyl-2-phenylsulfanylacetyl]amino]thiourea
CID 2209051
N-(5-chloro-2-methoxyphenyl)-2-(4-phenylphenoxy)acetamide
CID 1193872

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-methoxyphenyl)-2-[4-[(2-phenoxyacetyl)amino]phenyl]sulfanyl-2-phenylacetamide?
The IUPAC name of N-(5-chloro-2-methoxyphenyl)-2-[4-[(2-phenoxyacetyl)amino]phenyl]sulfanyl-2-phenylacetamide (CID 21168503) is N-(5-chloro-2-methoxyphenyl)-2-[4-[(2-phenoxyacetyl)amino]phenyl]sulfanyl-2-phenylacetamide.
What is the SMILES notation for N-(5-chloro-2-methoxyphenyl)-2-[4-[(2-phenoxyacetyl)amino]phenyl]sulfanyl-2-phenylacetamide?
The canonical SMILES for N-(5-chloro-2-methoxyphenyl)-2-[4-[(2-phenoxyacetyl)amino]phenyl]sulfanyl-2-phenylacetamide is COc1ccc(Cl)cc1NC(=O)C(Sc1ccc(NC(=O)COc2ccccc2)cc1)c1ccccc1.
What is the InChIKey of N-(5-chloro-2-methoxyphenyl)-2-[4-[(2-phenoxyacetyl)amino]phenyl]sulfanyl-2-phenylacetamide?
The InChIKey is AQVFDPDYURNAFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25ClN2O4S/c1-35-26-17-12-21(30)18-25(26)32-29(34)28(20-8-4-2-5-9-20)37-24-15-13-22(14-16-24)31-27(33)19-36-23-10-6-3-7-11-23/h2-18,28H,19H2,1H3,(H,31,33)(H,32,34).
What are the key properties of N-(5-chloro-2-methoxyphenyl)-2-[4-[(2-phenoxyacetyl)amino]phenyl]sulfanyl-2-phenylacetamide?
N-(5-chloro-2-methoxyphenyl)-2-[4-[(2-phenoxyacetyl)amino]phenyl]sulfanyl-2-phenylacetamide has a molecular weight of 533.05 g/mol, XLogP of 6.84, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-methoxyphenyl)-2-[4-[(2-phenoxyacetyl)amino]phenyl]sulfanyl-2-phenylacetamide is sourced from PubChem (CID 21168503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).