4-methoxy-N-[3-[1-oxo-1-(4-phenoxyanilino)butan-2-yl]sulfanylphenyl]benzamide

C30H28N2O4S — CID 18903718

IUPAC4-methoxy-N-[3-[1-oxo-1-(4-phenoxyanilino)butan-2-yl]sulfanylphenyl]benzamide
SMILESCCC(Sc1cccc(NC(=O)c2ccc(OC)cc2)c1)C(=O)Nc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C30H28N2O4S/c1-3-28(30(34)31-22-14-18-26(19-15-22)36-25-9-5-4-6-10-25)37-27-11-7-8-23(20-27)32-29(33)21-12-16-24(35-2)17-13-21/h4-20,28H,3H2,1-2H3,(H,31,34)(H,32,33)
InChIKeyFCIQNPRPMFTDMC-UHFFFAOYSA-N
MW512.63 g/mol
LogP7.25
Rot. Bonds10

About 4-methoxy-N-[3-[1-oxo-1-(4-phenoxyanilino)butan-2-yl]sulfanylphenyl]benzamide

4-methoxy-N-[3-[1-oxo-1-(4-phenoxyanilino)butan-2-yl]sulfanylphenyl]benzamide (PubChem CID 18903718) has the molecular formula C30H28N2O4S and a molecular weight of 512.63 g/mol. Its IUPAC name is 4-methoxy-N-[3-[1-oxo-1-(4-phenoxyanilino)butan-2-yl]sulfanylphenyl]benzamide.

Molecular Properties

Compound Name4-methoxy-N-[3-[1-oxo-1-(4-phenoxyanilino)butan-2-yl]sulfanylphenyl]benzamide
PubChem CID18903718
Molecular FormulaC30H28N2O4S
Molecular Weight512.63 g/mol
Exact Mass512.18
IUPAC Name4-methoxy-N-[3-[1-oxo-1-(4-phenoxyanilino)butan-2-yl]sulfanylphenyl]benzamide
SMILESCCC(Sc1cccc(NC(=O)c2ccc(OC)cc2)c1)C(=O)Nc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C30H28N2O4S/c1-3-28(30(34)31-22-14-18-26(19-15-22)36-25-9-5-4-6-10-25)37-27-11-7-8-23(20-27)32-29(33)21-12-16-24(35-2)17-13-21/h4-20,28H,3H2,1-2H3,(H,31,34)(H,32,33)
InChIKeyFCIQNPRPMFTDMC-UHFFFAOYSA-N
XLogP7.25
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.63
LogP ≤ 57.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-methoxy-N-[3-[1-(2-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]benzamide
CID 18903690
N-[3-[1-(2-fluoroanilino)-1-oxobutan-2-yl]sulfanylphenyl]-4-methoxybenzamide
CID 18903710
N-[3-[1-[(9-ethylcarbazol-3-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]-4-methoxybenzamide
CID 18912963
N-(4-phenoxyphenyl)-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylbutanamide
CID 18906022
N-[(E)-1-(2,5-dimethoxyphenyl)-3-oxo-3-[3-[1-oxo-1-(4-phenoxyanilino)butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 19308095
N-(3-methoxyphenyl)-2-phenylsulfanylbutanamide
CID 23886285
methyl 2-[2-[3-[(4-methoxybenzoyl)amino]phenyl]sulfanylbutanoylamino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate
CID 18909990
N-[(Z)-3-oxo-3-[3-[1-oxo-1-(4-phenoxyanilino)butan-2-yl]sulfanylanilino]-1-phenylprop-1-en-2-yl]benzamide
CID 19304927
N-[3-[1-(3-chloroanilino)-1-oxobutan-2-yl]sulfanylphenyl]-3-methoxybenzamide
CID 18903385
N-[3-[1-oxo-1-(4-propan-2-ylanilino)butan-2-yl]sulfanylphenyl]naphthalene-2-carboxamide
CID 18908304
N-[(E)-3-[3-(1-anilino-1-oxobutan-2-yl)sulfanylanilino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19308907
N-[3-[1-(4-methoxyanilino)-1-oxobutan-2-yl]sulfanylphenyl]cyclopropanecarboxamide
CID 18901404

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[3-[1-oxo-1-(4-phenoxyanilino)butan-2-yl]sulfanylphenyl]benzamide?
The IUPAC name of 4-methoxy-N-[3-[1-oxo-1-(4-phenoxyanilino)butan-2-yl]sulfanylphenyl]benzamide (CID 18903718) is 4-methoxy-N-[3-[1-oxo-1-(4-phenoxyanilino)butan-2-yl]sulfanylphenyl]benzamide.
What is the SMILES notation for 4-methoxy-N-[3-[1-oxo-1-(4-phenoxyanilino)butan-2-yl]sulfanylphenyl]benzamide?
The canonical SMILES for 4-methoxy-N-[3-[1-oxo-1-(4-phenoxyanilino)butan-2-yl]sulfanylphenyl]benzamide is CCC(Sc1cccc(NC(=O)c2ccc(OC)cc2)c1)C(=O)Nc1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 4-methoxy-N-[3-[1-oxo-1-(4-phenoxyanilino)butan-2-yl]sulfanylphenyl]benzamide?
The InChIKey is FCIQNPRPMFTDMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N2O4S/c1-3-28(30(34)31-22-14-18-26(19-15-22)36-25-9-5-4-6-10-25)37-27-11-7-8-23(20-27)32-29(33)21-12-16-24(35-2)17-13-21/h4-20,28H,3H2,1-2H3,(H,31,34)(H,32,33).
What are the key properties of 4-methoxy-N-[3-[1-oxo-1-(4-phenoxyanilino)butan-2-yl]sulfanylphenyl]benzamide?
4-methoxy-N-[3-[1-oxo-1-(4-phenoxyanilino)butan-2-yl]sulfanylphenyl]benzamide has a molecular weight of 512.63 g/mol, XLogP of 7.25, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[3-[1-oxo-1-(4-phenoxyanilino)butan-2-yl]sulfanylphenyl]benzamide is sourced from PubChem (CID 18903718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).