N-(5-chloro-2,4-dimethoxyphenyl)-2-[4-[(2-phenoxyacetyl)amino]phenyl]sulfanylpropanamide

C25H25ClN2O5S — CID 23100140

IUPACN-(5-chloro-2,4-dimethoxyphenyl)-2-[4-[(2-phenoxyacetyl)amino]phenyl]sulfanylpropanamide
SMILESCOc1cc(OC)c(NC(=O)C(C)Sc2ccc(NC(=O)COc3ccccc3)cc2)cc1Cl
InChIInChI=1S/C25H25ClN2O5S/c1-16(25(30)28-21-13-20(26)22(31-2)14-23(21)32-3)34-19-11-9-17(10-12-19)27-24(29)15-33-18-7-5-4-6-8-18/h4-14,16H,15H2,1-3H3,(H,27,29)(H,28,30)
InChIKeyLSOWKIPQMXTWCY-UHFFFAOYSA-N
MW501.00 g/mol
LogP5.49
Rot. Bonds10

About N-(5-chloro-2,4-dimethoxyphenyl)-2-[4-[(2-phenoxyacetyl)amino]phenyl]sulfanylpropanamide

N-(5-chloro-2,4-dimethoxyphenyl)-2-[4-[(2-phenoxyacetyl)amino]phenyl]sulfanylpropanamide (PubChem CID 23100140) has the molecular formula C25H25ClN2O5S and a molecular weight of 501.00 g/mol. Its IUPAC name is N-(5-chloro-2,4-dimethoxyphenyl)-2-[4-[(2-phenoxyacetyl)amino]phenyl]sulfanylpropanamide.

Molecular Properties

Compound NameN-(5-chloro-2,4-dimethoxyphenyl)-2-[4-[(2-phenoxyacetyl)amino]phenyl]sulfanylpropanamide
PubChem CID23100140
Molecular FormulaC25H25ClN2O5S
Molecular Weight501.00 g/mol
Exact Mass500.12
IUPAC NameN-(5-chloro-2,4-dimethoxyphenyl)-2-[4-[(2-phenoxyacetyl)amino]phenyl]sulfanylpropanamide
SMILESCOc1cc(OC)c(NC(=O)C(C)Sc2ccc(NC(=O)COc3ccccc3)cc2)cc1Cl
InChIInChI=1S/C25H25ClN2O5S/c1-16(25(30)28-21-13-20(26)22(31-2)14-23(21)32-3)34-19-11-9-17(10-12-19)27-24(29)15-33-18-7-5-4-6-8-18/h4-14,16H,15H2,1-3H3,(H,27,29)(H,28,30)
InChIKeyLSOWKIPQMXTWCY-UHFFFAOYSA-N
XLogP5.49
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.00
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[4-[1-(5-chloro-2,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobutanoic acid
CID 22786274
N-[4-[1-(5-chloro-2,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3,3-dimethylbutanamide
CID 23096005
2-[4-[(2-phenoxyacetyl)amino]phenyl]sulfanyl-N-phenylpropanamide
CID 19631549
2-[4-[(2-phenoxyacetyl)amino]phenyl]sulfanyl-N-(4-propan-2-ylphenyl)propanamide
CID 22782289
N-(5-chloro-2-methoxyphenyl)-2-[4-[(2-phenoxyacetyl)amino]phenyl]sulfanyl-2-phenylacetamide
CID 21168503
N-(2-chlorophenyl)-2-[3-[(2-phenoxyacetyl)amino]phenyl]sulfanylpropanamide
CID 18905544
N-[3-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl]sulfanylphenyl]-2-phenoxyacetamide
CID 18905643
4-[4-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobutanoic acid
CID 22786414
N-(9-ethylcarbazol-3-yl)-2-[4-[(2-phenoxyacetyl)amino]phenyl]sulfanylpropanamide
CID 21167732
(2S)-2-(4-acetamidophenyl)sulfanyl-N-(4-chloro-2-methoxy-5-methylphenyl)propanamide
CID 8948763
N-(5-chloro-2,4-dimethoxyphenyl)-2-(4-chlorophenoxy)acetamide
CID 7924033
N-[4-[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]pentanamide
CID 22780210

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2,4-dimethoxyphenyl)-2-[4-[(2-phenoxyacetyl)amino]phenyl]sulfanylpropanamide?
The IUPAC name of N-(5-chloro-2,4-dimethoxyphenyl)-2-[4-[(2-phenoxyacetyl)amino]phenyl]sulfanylpropanamide (CID 23100140) is N-(5-chloro-2,4-dimethoxyphenyl)-2-[4-[(2-phenoxyacetyl)amino]phenyl]sulfanylpropanamide.
What is the SMILES notation for N-(5-chloro-2,4-dimethoxyphenyl)-2-[4-[(2-phenoxyacetyl)amino]phenyl]sulfanylpropanamide?
The canonical SMILES for N-(5-chloro-2,4-dimethoxyphenyl)-2-[4-[(2-phenoxyacetyl)amino]phenyl]sulfanylpropanamide is COc1cc(OC)c(NC(=O)C(C)Sc2ccc(NC(=O)COc3ccccc3)cc2)cc1Cl.
What is the InChIKey of N-(5-chloro-2,4-dimethoxyphenyl)-2-[4-[(2-phenoxyacetyl)amino]phenyl]sulfanylpropanamide?
The InChIKey is LSOWKIPQMXTWCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN2O5S/c1-16(25(30)28-21-13-20(26)22(31-2)14-23(21)32-3)34-19-11-9-17(10-12-19)27-24(29)15-33-18-7-5-4-6-8-18/h4-14,16H,15H2,1-3H3,(H,27,29)(H,28,30).
What are the key properties of N-(5-chloro-2,4-dimethoxyphenyl)-2-[4-[(2-phenoxyacetyl)amino]phenyl]sulfanylpropanamide?
N-(5-chloro-2,4-dimethoxyphenyl)-2-[4-[(2-phenoxyacetyl)amino]phenyl]sulfanylpropanamide has a molecular weight of 501.00 g/mol, XLogP of 5.49, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2,4-dimethoxyphenyl)-2-[4-[(2-phenoxyacetyl)amino]phenyl]sulfanylpropanamide is sourced from PubChem (CID 23100140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).