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

C30H28N2O3S — CID 18906022

IUPACN-(4-phenoxyphenyl)-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylbutanamide
SMILESCCC(Sc1cccc(NC(=O)Cc2ccccc2)c1)C(=O)Nc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C30H28N2O3S/c1-2-28(30(34)32-23-16-18-26(19-17-23)35-25-13-7-4-8-14-25)36-27-15-9-12-24(21-27)31-29(33)20-22-10-5-3-6-11-22/h3-19,21,28H,2,20H2,1H3,(H,31,33)(H,32,34)
InChIKeyDDYJFFTYAHVBEF-UHFFFAOYSA-N
MW496.63 g/mol
LogP7.17
Rot. Bonds10

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

N-(4-phenoxyphenyl)-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylbutanamide (PubChem CID 18906022) has the molecular formula C30H28N2O3S and a molecular weight of 496.63 g/mol. Its IUPAC name is N-(4-phenoxyphenyl)-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylbutanamide.

Molecular Properties

Compound NameN-(4-phenoxyphenyl)-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylbutanamide
PubChem CID18906022
Molecular FormulaC30H28N2O3S
Molecular Weight496.63 g/mol
Exact Mass496.18
IUPAC NameN-(4-phenoxyphenyl)-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylbutanamide
SMILESCCC(Sc1cccc(NC(=O)Cc2ccccc2)c1)C(=O)Nc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C30H28N2O3S/c1-2-28(30(34)32-23-16-18-26(19-17-23)35-25-13-7-4-8-14-25)36-27-15-9-12-24(21-27)31-29(33)20-22-10-5-3-6-11-22/h3-19,21,28H,2,20H2,1H3,(H,31,33)(H,32,34)
InChIKeyDDYJFFTYAHVBEF-UHFFFAOYSA-N
XLogP7.17
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.63
LogP ≤ 57.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-naphthalen-2-yl-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylbutanamide
CID 18906004
N-(4-chlorophenyl)-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylbutanamide
CID 18905978
N-(4-acetylphenyl)-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylbutanamide
CID 18906002
4-methoxy-N-[3-[1-oxo-1-(4-phenoxyanilino)butan-2-yl]sulfanylphenyl]benzamide
CID 18903718
N-(3-chloro-4-fluorophenyl)-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylbutanamide
CID 18905979
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
2-[3-[(2-phenylacetyl)amino]phenyl]sulfanyl-N-[2-(trifluoromethyl)phenyl]butanamide
CID 18905971
N-[(Z)-3-oxo-3-[3-[1-oxo-1-(4-phenoxyanilino)butan-2-yl]sulfanylanilino]-1-phenylprop-1-en-2-yl]benzamide
CID 19304927
ethyl 4-[2-[3-[(2-phenoxyacetyl)amino]phenyl]sulfanylbutanoylamino]benzoate
CID 18905713
N-(3-methoxyphenyl)-2-phenylsulfanylbutanamide
CID 23886285

Frequently Asked Questions

What is the IUPAC name of N-(4-phenoxyphenyl)-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylbutanamide?
The IUPAC name of N-(4-phenoxyphenyl)-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylbutanamide (CID 18906022) is N-(4-phenoxyphenyl)-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylbutanamide.
What is the SMILES notation for N-(4-phenoxyphenyl)-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylbutanamide?
The canonical SMILES for N-(4-phenoxyphenyl)-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylbutanamide is CCC(Sc1cccc(NC(=O)Cc2ccccc2)c1)C(=O)Nc1ccc(Oc2ccccc2)cc1.
What is the InChIKey of N-(4-phenoxyphenyl)-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylbutanamide?
The InChIKey is DDYJFFTYAHVBEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N2O3S/c1-2-28(30(34)32-23-16-18-26(19-17-23)35-25-13-7-4-8-14-25)36-27-15-9-12-24(21-27)31-29(33)20-22-10-5-3-6-11-22/h3-19,21,28H,2,20H2,1H3,(H,31,33)(H,32,34).
What are the key properties of N-(4-phenoxyphenyl)-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylbutanamide?
N-(4-phenoxyphenyl)-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylbutanamide has a molecular weight of 496.63 g/mol, XLogP of 7.17, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-phenoxyphenyl)-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylbutanamide is sourced from PubChem (CID 18906022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).