N-(4-acetylphenyl)-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylbutanamide

C26H26N2O3S — CID 18906002

IUPACN-(4-acetylphenyl)-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylbutanamide
SMILESCCC(Sc1cccc(NC(=O)Cc2ccccc2)c1)C(=O)Nc1ccc(C(C)=O)cc1
InChIInChI=1S/C26H26N2O3S/c1-3-24(26(31)28-21-14-12-20(13-15-21)18(2)29)32-23-11-7-10-22(17-23)27-25(30)16-19-8-5-4-6-9-19/h4-15,17,24H,3,16H2,1-2H3,(H,27,30)(H,28,31)
InChIKeyHAVRRQMLCHMNJK-UHFFFAOYSA-N
MW446.57 g/mol
LogP5.58
Rot. Bonds9

About N-(4-acetylphenyl)-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylbutanamide

N-(4-acetylphenyl)-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylbutanamide (PubChem CID 18906002) has the molecular formula C26H26N2O3S and a molecular weight of 446.57 g/mol. Its IUPAC name is N-(4-acetylphenyl)-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylbutanamide.

Molecular Properties

Compound NameN-(4-acetylphenyl)-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylbutanamide
PubChem CID18906002
Molecular FormulaC26H26N2O3S
Molecular Weight446.57 g/mol
Exact Mass446.17
IUPAC NameN-(4-acetylphenyl)-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylbutanamide
SMILESCCC(Sc1cccc(NC(=O)Cc2ccccc2)c1)C(=O)Nc1ccc(C(C)=O)cc1
InChIInChI=1S/C26H26N2O3S/c1-3-24(26(31)28-21-14-12-20(13-15-21)18(2)29)32-23-11-7-10-22(17-23)27-25(30)16-19-8-5-4-6-9-19/h4-15,17,24H,3,16H2,1-2H3,(H,27,30)(H,28,31)
InChIKeyHAVRRQMLCHMNJK-UHFFFAOYSA-N
XLogP5.58
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.57
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-chlorophenyl)-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylbutanamide
CID 18905978
N-(4-phenoxyphenyl)-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylbutanamide
CID 18906022
N-naphthalen-2-yl-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylbutanamide
CID 18906004
N-(3-chloro-4-fluorophenyl)-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylbutanamide
CID 18905979
(E)-4-[3-[1-(4-acetylanilino)-1-oxobutan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 18896870
4-chloro-3-[2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylbutanoylamino]benzoic acid
CID 18906025
N-naphthalen-1-yl-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylbutanamide
CID 18906005
N-(2-fluorophenyl)-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylbutanamide
CID 18906014
2-[3-[(2-phenylacetyl)amino]phenyl]sulfanyl-N-pyridin-2-ylbutanamide
CID 19298709
4-[[3-[1-(4-acetylanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid
CID 18896582
2-[3-[(2-phenylacetyl)amino]phenyl]sulfanyl-N-[2-(trifluoromethyl)phenyl]butanamide
CID 18905971
N-[3-[1-(4-acetylanilino)-1-oxobutan-2-yl]sulfanylphenyl]-4-nitrobenzamide
CID 18905426

Frequently Asked Questions

What is the IUPAC name of N-(4-acetylphenyl)-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylbutanamide?
The IUPAC name of N-(4-acetylphenyl)-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylbutanamide (CID 18906002) is N-(4-acetylphenyl)-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylbutanamide.
What is the SMILES notation for N-(4-acetylphenyl)-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylbutanamide?
The canonical SMILES for N-(4-acetylphenyl)-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylbutanamide is CCC(Sc1cccc(NC(=O)Cc2ccccc2)c1)C(=O)Nc1ccc(C(C)=O)cc1.
What is the InChIKey of N-(4-acetylphenyl)-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylbutanamide?
The InChIKey is HAVRRQMLCHMNJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O3S/c1-3-24(26(31)28-21-14-12-20(13-15-21)18(2)29)32-23-11-7-10-22(17-23)27-25(30)16-19-8-5-4-6-9-19/h4-15,17,24H,3,16H2,1-2H3,(H,27,30)(H,28,31).
What are the key properties of N-(4-acetylphenyl)-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylbutanamide?
N-(4-acetylphenyl)-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylbutanamide has a molecular weight of 446.57 g/mol, XLogP of 5.58, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetylphenyl)-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylbutanamide is sourced from PubChem (CID 18906002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).