N-(4-chloro-2-methoxy-5-methylphenyl)-2-phenyl-2-[4-[(2-phenylacetyl)amino]phenyl]sulfanylacetamide

C30H27ClN2O3S — CID 21168334

IUPACN-(4-chloro-2-methoxy-5-methylphenyl)-2-phenyl-2-[4-[(2-phenylacetyl)amino]phenyl]sulfanylacetamide
SMILESCOc1cc(Cl)c(C)cc1NC(=O)C(Sc1ccc(NC(=O)Cc2ccccc2)cc1)c1ccccc1
InChIInChI=1S/C30H27ClN2O3S/c1-20-17-26(27(36-2)19-25(20)31)33-30(35)29(22-11-7-4-8-12-22)37-24-15-13-23(14-16-24)32-28(34)18-21-9-5-3-6-10-21/h3-17,19,29H,18H2,1-2H3,(H,32,34)(H,33,35)
InChIKeyHOWJWGXMHXTMCT-UHFFFAOYSA-N
MW531.08 g/mol
LogP7.31
Rot. Bonds9

About N-(4-chloro-2-methoxy-5-methylphenyl)-2-phenyl-2-[4-[(2-phenylacetyl)amino]phenyl]sulfanylacetamide

N-(4-chloro-2-methoxy-5-methylphenyl)-2-phenyl-2-[4-[(2-phenylacetyl)amino]phenyl]sulfanylacetamide (PubChem CID 21168334) has the molecular formula C30H27ClN2O3S and a molecular weight of 531.08 g/mol. Its IUPAC name is N-(4-chloro-2-methoxy-5-methylphenyl)-2-phenyl-2-[4-[(2-phenylacetyl)amino]phenyl]sulfanylacetamide.

Molecular Properties

Compound NameN-(4-chloro-2-methoxy-5-methylphenyl)-2-phenyl-2-[4-[(2-phenylacetyl)amino]phenyl]sulfanylacetamide
PubChem CID21168334
Molecular FormulaC30H27ClN2O3S
Molecular Weight531.08 g/mol
Exact Mass530.14
IUPAC NameN-(4-chloro-2-methoxy-5-methylphenyl)-2-phenyl-2-[4-[(2-phenylacetyl)amino]phenyl]sulfanylacetamide
SMILESCOc1cc(Cl)c(C)cc1NC(=O)C(Sc1ccc(NC(=O)Cc2ccccc2)cc1)c1ccccc1
InChIInChI=1S/C30H27ClN2O3S/c1-20-17-26(27(36-2)19-25(20)31)33-30(35)29(22-11-7-4-8-12-22)37-24-15-13-23(14-16-24)32-28(34)18-21-9-5-3-6-10-21/h3-17,19,29H,18H2,1-2H3,(H,32,34)(H,33,35)
InChIKeyHOWJWGXMHXTMCT-UHFFFAOYSA-N
XLogP7.31
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.08
LogP ≤ 57.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-chloro-2-methoxy-5-methylphenyl)-2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanyl-2-phenylacetamide
CID 18902615
4-[4-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobutanoic acid
CID 22786414
2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(4-chloro-2-methoxy-5-methylphenyl)-2-phenylacetamide
CID 19317360
N-[(Z)-3-[4-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2,3-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 21384925
N-[(Z)-3-[4-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2,5-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 21385975
N-(5-chloro-2-methoxyphenyl)-2-[4-[(2-phenoxyacetyl)amino]phenyl]sulfanyl-2-phenylacetamide
CID 21168503
N-[3-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-2-fluorobenzamide
CID 18904055
N'-(4-chloro-2-methoxy-5-methylphenyl)-N-phenylpropanediamide
CID 108952893
(2S)-2-(4-acetamidophenyl)sulfanyl-N-(4-chloro-2-methoxy-5-methylphenyl)propanamide
CID 8948763
N-[(Z)-3-[4-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide
CID 22189093
N-[4-[2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]pentanamide
CID 23098239
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-(4-chloro-2-methoxy-5-methylphenyl)-2-phenyl-2-[4-[(2-phenylacetyl)amino]phenyl]sulfanylacetamide?
The IUPAC name of N-(4-chloro-2-methoxy-5-methylphenyl)-2-phenyl-2-[4-[(2-phenylacetyl)amino]phenyl]sulfanylacetamide (CID 21168334) is N-(4-chloro-2-methoxy-5-methylphenyl)-2-phenyl-2-[4-[(2-phenylacetyl)amino]phenyl]sulfanylacetamide.
What is the SMILES notation for N-(4-chloro-2-methoxy-5-methylphenyl)-2-phenyl-2-[4-[(2-phenylacetyl)amino]phenyl]sulfanylacetamide?
The canonical SMILES for N-(4-chloro-2-methoxy-5-methylphenyl)-2-phenyl-2-[4-[(2-phenylacetyl)amino]phenyl]sulfanylacetamide is COc1cc(Cl)c(C)cc1NC(=O)C(Sc1ccc(NC(=O)Cc2ccccc2)cc1)c1ccccc1.
What is the InChIKey of N-(4-chloro-2-methoxy-5-methylphenyl)-2-phenyl-2-[4-[(2-phenylacetyl)amino]phenyl]sulfanylacetamide?
The InChIKey is HOWJWGXMHXTMCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27ClN2O3S/c1-20-17-26(27(36-2)19-25(20)31)33-30(35)29(22-11-7-4-8-12-22)37-24-15-13-23(14-16-24)32-28(34)18-21-9-5-3-6-10-21/h3-17,19,29H,18H2,1-2H3,(H,32,34)(H,33,35).
What are the key properties of N-(4-chloro-2-methoxy-5-methylphenyl)-2-phenyl-2-[4-[(2-phenylacetyl)amino]phenyl]sulfanylacetamide?
N-(4-chloro-2-methoxy-5-methylphenyl)-2-phenyl-2-[4-[(2-phenylacetyl)amino]phenyl]sulfanylacetamide has a molecular weight of 531.08 g/mol, XLogP of 7.31, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-methoxy-5-methylphenyl)-2-phenyl-2-[4-[(2-phenylacetyl)amino]phenyl]sulfanylacetamide is sourced from PubChem (CID 21168334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).