N-[1-[[(E)-4-methylsulfonyl-1-phenylbut-3-en-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-phenoxybenzamide

C33H32N2O5S — CID 10188113

IUPACN-[1-[[(E)-4-methylsulfonyl-1-phenylbut-3-en-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-phenoxybenzamide
SMILESCS(=O)(=O)/C=C/C(Cc1ccccc1)NC(=O)C(Cc1ccccc1)NC(=O)c1ccccc1Oc1ccccc1
InChIInChI=1S/C33H32N2O5S/c1-41(38,39)22-21-27(23-25-13-5-2-6-14-25)34-33(37)30(24-26-15-7-3-8-16-26)35-32(36)29-19-11-12-20-31(29)40-28-17-9-4-10-18-28/h2-22,27,30H,23-24H2,1H3,(H,34,37)(H,35,36)/b22-21+
InChIKeySLPXQLZBGUMFLD-QURGRASLSA-N
MW568.70 g/mol
LogP5.11
Rot. Bonds12

About N-[1-[[(E)-4-methylsulfonyl-1-phenylbut-3-en-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-phenoxybenzamide

N-[1-[[(E)-4-methylsulfonyl-1-phenylbut-3-en-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-phenoxybenzamide (PubChem CID 10188113) has the molecular formula C33H32N2O5S and a molecular weight of 568.70 g/mol. Its IUPAC name is N-[1-[[(E)-4-methylsulfonyl-1-phenylbut-3-en-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-phenoxybenzamide.

Molecular Properties

Compound NameN-[1-[[(E)-4-methylsulfonyl-1-phenylbut-3-en-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-phenoxybenzamide
PubChem CID10188113
Molecular FormulaC33H32N2O5S
Molecular Weight568.70 g/mol
Exact Mass568.20
IUPAC NameN-[1-[[(E)-4-methylsulfonyl-1-phenylbut-3-en-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-phenoxybenzamide
SMILESCS(=O)(=O)/C=C/C(Cc1ccccc1)NC(=O)C(Cc1ccccc1)NC(=O)c1ccccc1Oc1ccccc1
InChIInChI=1S/C33H32N2O5S/c1-41(38,39)22-21-27(23-25-13-5-2-6-14-25)34-33(37)30(24-26-15-7-3-8-16-26)35-32(36)29-19-11-12-20-31(29)40-28-17-9-4-10-18-28/h2-22,27,30H,23-24H2,1H3,(H,34,37)(H,35,36)/b22-21+
InChIKeySLPXQLZBGUMFLD-QURGRASLSA-N
XLogP5.11
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.70
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2S)-1-[[(2S)-4-methylsulfonyl-1-phenylbut-3-en-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]morpholine-4-carboxamide
CID 54508039
benzyl N-[4-methyl-1-[[4-methyl-1-[[(E)-4-methylsulfonyl-1-phenylbut-3-en-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamate
CID 10210470
2-[[(2S)-1-oxo-1-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]-3-phenylpropan-2-yl]carbamoyl]benzoic acid
CID 174522393
(2S)-2-[[(2S)-3-(4-methoxyphenyl)-2-(propan-2-ylamino)propanoyl]amino]-N-[(E,3S)-6-methyl-1-methylsulfonylhept-1-en-3-yl]-3-phenylpropanamide
CID 134460968
N-[1-(benzylamino)-1-oxopropan-2-yl]-2-phenoxybenzamide
CID 60571640
sodium;hydride;2-[[(2S)-1-oxo-1-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]-3-phenylpropan-2-yl]carbamoyl]benzoic acid
CID 174522392
N-pentan-3-yl-2-phenoxybenzamide
CID 884731
phenyl (E,3S)-3-[[(2S)-3-(4-methylphenyl)-2-[(1-oxidopyridin-1-ium-4-carbonyl)amino]propanoyl]amino]-5-phenylpent-1-ene-1-sulfonate
CID 164611328
N-[(2S)-1-[[(2S)-1-[[(E,2S)-1-[4-(aminomethyl)phenyl]-4-methylsulfonylbut-3-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-6-phenylpyridine-3-carboxamide
CID 155550509
N-[(2S)-1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]-2-ethoxybenzamide
CID 95181274
2-chloro-N-[(2R)-1-(2-methoxyanilino)-1-oxo-3-phenylpropan-2-yl]benzamide
CID 144901028
N-[(2R)-1-methoxypropan-2-yl]-2-phenoxybenzamide
CID 884755

Frequently Asked Questions

What is the IUPAC name of N-[1-[[(E)-4-methylsulfonyl-1-phenylbut-3-en-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-phenoxybenzamide?
The IUPAC name of N-[1-[[(E)-4-methylsulfonyl-1-phenylbut-3-en-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-phenoxybenzamide (CID 10188113) is N-[1-[[(E)-4-methylsulfonyl-1-phenylbut-3-en-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-phenoxybenzamide.
What is the SMILES notation for N-[1-[[(E)-4-methylsulfonyl-1-phenylbut-3-en-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-phenoxybenzamide?
The canonical SMILES for N-[1-[[(E)-4-methylsulfonyl-1-phenylbut-3-en-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-phenoxybenzamide is CS(=O)(=O)/C=C/C(Cc1ccccc1)NC(=O)C(Cc1ccccc1)NC(=O)c1ccccc1Oc1ccccc1.
What is the InChIKey of N-[1-[[(E)-4-methylsulfonyl-1-phenylbut-3-en-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-phenoxybenzamide?
The InChIKey is SLPXQLZBGUMFLD-QURGRASLSA-N. The full InChI is InChI=1S/C33H32N2O5S/c1-41(38,39)22-21-27(23-25-13-5-2-6-14-25)34-33(37)30(24-26-15-7-3-8-16-26)35-32(36)29-19-11-12-20-31(29)40-28-17-9-4-10-18-28/h2-22,27,30H,23-24H2,1H3,(H,34,37)(H,35,36)/b22-21+.
What are the key properties of N-[1-[[(E)-4-methylsulfonyl-1-phenylbut-3-en-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-phenoxybenzamide?
N-[1-[[(E)-4-methylsulfonyl-1-phenylbut-3-en-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-phenoxybenzamide has a molecular weight of 568.70 g/mol, XLogP of 5.11, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[(E)-4-methylsulfonyl-1-phenylbut-3-en-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-phenoxybenzamide is sourced from PubChem (CID 10188113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).