N-[4-[2-(2,4-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]pentanamide

C27H30N2O2S — CID 22782001

IUPACN-[4-[2-(2,4-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]pentanamide
SMILESCCCCC(=O)Nc1ccc(SC(C(=O)Nc2ccc(C)cc2C)c2ccccc2)cc1
InChIInChI=1S/C27H30N2O2S/c1-4-5-11-25(30)28-22-13-15-23(16-14-22)32-26(21-9-7-6-8-10-21)27(31)29-24-17-12-19(2)18-20(24)3/h6-10,12-18,26H,4-5,11H2,1-3H3,(H,28,30)(H,29,31)
InChIKeyJIXBPYWFNZAWLD-UHFFFAOYSA-N
MW446.62 g/mol
LogP6.90
Rot. Bonds9

About N-[4-[2-(2,4-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]pentanamide

N-[4-[2-(2,4-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]pentanamide (PubChem CID 22782001) has the molecular formula C27H30N2O2S and a molecular weight of 446.62 g/mol. Its IUPAC name is N-[4-[2-(2,4-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]pentanamide.

Molecular Properties

Compound NameN-[4-[2-(2,4-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]pentanamide
PubChem CID22782001
Molecular FormulaC27H30N2O2S
Molecular Weight446.62 g/mol
Exact Mass446.20
IUPAC NameN-[4-[2-(2,4-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]pentanamide
SMILESCCCCC(=O)Nc1ccc(SC(C(=O)Nc2ccc(C)cc2C)c2ccccc2)cc1
InChIInChI=1S/C27H30N2O2S/c1-4-5-11-25(30)28-22-13-15-23(16-14-22)32-26(21-9-7-6-8-10-21)27(31)29-24-17-12-19(2)18-20(24)3/h6-10,12-18,26H,4-5,11H2,1-3H3,(H,28,30)(H,29,31)
InChIKeyJIXBPYWFNZAWLD-UHFFFAOYSA-N
XLogP6.90
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.62
LogP ≤ 56.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-acetamidophenyl)sulfanyl-N-(2,4-dimethylphenyl)-2-phenylacetamide
CID 19631343
N-(2,4-dimethylphenyl)-2-phenyl-2-[4-(phenylcarbamoylamino)phenyl]sulfanylacetamide
CID 19712544
N-[4-[2-(4-chloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]pentanamide
CID 22782891
N-[4-[2-(3,4-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]pentanamide
CID 23098739
N-[4-[2-(2-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]pentanamide
CID 23095714
N-[4-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]pentanamide
CID 22777992
2-[4-(benzenesulfonamido)phenyl]sulfanyl-N-(2,4-dimethylphenyl)-2-phenylacetamide
CID 23100322
N-[4-[2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]pentanamide
CID 23098239
N-[3-[2-(4-acetamidoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]pentanamide
CID 18903222
N-[4-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylphenyl]pentanamide
CID 22778346
N-[3-[2-(naphthalen-1-ylamino)-2-oxo-1-phenylethyl]sulfanylphenyl]pentanamide
CID 18903197
3,3-dimethyl-N-[4-[2-(2-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]butanamide
CID 22782011

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(2,4-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]pentanamide?
The IUPAC name of N-[4-[2-(2,4-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]pentanamide (CID 22782001) is N-[4-[2-(2,4-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]pentanamide.
What is the SMILES notation for N-[4-[2-(2,4-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]pentanamide?
The canonical SMILES for N-[4-[2-(2,4-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]pentanamide is CCCCC(=O)Nc1ccc(SC(C(=O)Nc2ccc(C)cc2C)c2ccccc2)cc1.
What is the InChIKey of N-[4-[2-(2,4-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]pentanamide?
The InChIKey is JIXBPYWFNZAWLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O2S/c1-4-5-11-25(30)28-22-13-15-23(16-14-22)32-26(21-9-7-6-8-10-21)27(31)29-24-17-12-19(2)18-20(24)3/h6-10,12-18,26H,4-5,11H2,1-3H3,(H,28,30)(H,29,31).
What are the key properties of N-[4-[2-(2,4-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]pentanamide?
N-[4-[2-(2,4-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]pentanamide has a molecular weight of 446.62 g/mol, XLogP of 6.90, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(2,4-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]pentanamide is sourced from PubChem (CID 22782001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).