N-[1-(4-fluorophenyl)-3-methylbutyl]-2-[3-oxo-3-[(4-phenylphenyl)sulfonylamino]propyl]-5-(phenoxymethyl)benzamide

C40H39FN2O5S — CID 23017603

IUPACN-[1-(4-fluorophenyl)-3-methylbutyl]-2-[3-oxo-3-[(4-phenylphenyl)sulfonylamino]propyl]-5-(phenoxymethyl)benzamide
SMILESCC(C)CC(NC(=O)c1cc(COc2ccccc2)ccc1CCC(=O)NS(=O)(=O)c1ccc(-c2ccccc2)cc1)c1ccc(F)cc1
InChIInChI=1S/C40H39FN2O5S/c1-28(2)25-38(33-15-20-34(41)21-16-33)42-40(45)37-26-29(27-48-35-11-7-4-8-12-35)13-14-32(37)19-24-39(44)43-49(46,47)36-22-17-31(18-23-36)30-9-5-3-6-10-30/h3-18,20-23,26,28,38H,19,24-25,27H2,1-2H3,(H,42,45)(H,43,44)
InChIKeyVHNLIRQEWICKMH-UHFFFAOYSA-N
MW678.83 g/mol
LogP8.03
Rot. Bonds14

About N-[1-(4-fluorophenyl)-3-methylbutyl]-2-[3-oxo-3-[(4-phenylphenyl)sulfonylamino]propyl]-5-(phenoxymethyl)benzamide

N-[1-(4-fluorophenyl)-3-methylbutyl]-2-[3-oxo-3-[(4-phenylphenyl)sulfonylamino]propyl]-5-(phenoxymethyl)benzamide (PubChem CID 23017603) has the molecular formula C40H39FN2O5S and a molecular weight of 678.83 g/mol. Its IUPAC name is N-[1-(4-fluorophenyl)-3-methylbutyl]-2-[3-oxo-3-[(4-phenylphenyl)sulfonylamino]propyl]-5-(phenoxymethyl)benzamide.

Molecular Properties

Compound NameN-[1-(4-fluorophenyl)-3-methylbutyl]-2-[3-oxo-3-[(4-phenylphenyl)sulfonylamino]propyl]-5-(phenoxymethyl)benzamide
PubChem CID23017603
Molecular FormulaC40H39FN2O5S
Molecular Weight678.83 g/mol
Exact Mass678.26
IUPAC NameN-[1-(4-fluorophenyl)-3-methylbutyl]-2-[3-oxo-3-[(4-phenylphenyl)sulfonylamino]propyl]-5-(phenoxymethyl)benzamide
SMILESCC(C)CC(NC(=O)c1cc(COc2ccccc2)ccc1CCC(=O)NS(=O)(=O)c1ccc(-c2ccccc2)cc1)c1ccc(F)cc1
InChIInChI=1S/C40H39FN2O5S/c1-28(2)25-38(33-15-20-34(41)21-16-33)42-40(45)37-26-29(27-48-35-11-7-4-8-12-35)13-14-32(37)19-24-39(44)43-49(46,47)36-22-17-31(18-23-36)30-9-5-3-6-10-30/h3-18,20-23,26,28,38H,19,24-25,27H2,1-2H3,(H,42,45)(H,43,44)
InChIKeyVHNLIRQEWICKMH-UHFFFAOYSA-N
XLogP8.03
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.83
LogP ≤ 58.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(4-fluorophenyl)-3-methylbutyl]-2-[3-[(4-methylsulfonylphenyl)sulfonylamino]-3-oxopropyl]-5-(phenoxymethyl)benzamide
CID 23017775
N-[1-(4-fluorophenyl)-3-methylbutyl]-2-(3-formamidopropyl)-5-(phenoxymethyl)benzamide
CID 23017421
3-[2-[[3-methyl-1-(3,4,5-trimethoxyphenyl)butyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid
CID 23017381
3-[4-[(2-methylphenoxy)methyl]-2-[(3-methyl-1-phenylbutyl)carbamoyl]phenyl]propanoic acid
CID 23017368
3-[4-(phenoxymethyl)-2-(1-phenylpropylcarbamoyl)phenyl]propanoic acid
CID 23016747
N-[1-(4-fluorophenyl)-3-methylbutyl]-2-[3-oxo-3-[[6-[(phenacylamino)methyl]-4H-thiopyran-2-yl]sulfonylamino]propyl]-5-(2-phenylethyl)benzamide
CID 142213868
3-[2-[[1-(2,3-dimethylphenyl)-3-methylbutyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid
CID 23017631
3-[2-[[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]-4-[(5-fluoro-2-methylphenoxy)methyl]phenyl]propanoic acid
CID 10481277
N-[1-(4-chloro-2-fluorophenyl)-3-methylbutyl]-5-(phenoxymethyl)-2-propylbenzamide
CID 142213902
3-[2-[[1-(4-ethylthiophen-2-yl)-3-methylbutyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid
CID 23016811
3-[2-[(3-methyl-1-phenylbutyl)carbamoyl]-4-(2-phenylethyl)phenyl]propanoic acid
CID 23017784
2-(4-fluorophenyl)-N-[(1R)-3-methyl-1-phenylbutyl]acetamide
CID 92738396

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-fluorophenyl)-3-methylbutyl]-2-[3-oxo-3-[(4-phenylphenyl)sulfonylamino]propyl]-5-(phenoxymethyl)benzamide?
The IUPAC name of N-[1-(4-fluorophenyl)-3-methylbutyl]-2-[3-oxo-3-[(4-phenylphenyl)sulfonylamino]propyl]-5-(phenoxymethyl)benzamide (CID 23017603) is N-[1-(4-fluorophenyl)-3-methylbutyl]-2-[3-oxo-3-[(4-phenylphenyl)sulfonylamino]propyl]-5-(phenoxymethyl)benzamide.
What is the SMILES notation for N-[1-(4-fluorophenyl)-3-methylbutyl]-2-[3-oxo-3-[(4-phenylphenyl)sulfonylamino]propyl]-5-(phenoxymethyl)benzamide?
The canonical SMILES for N-[1-(4-fluorophenyl)-3-methylbutyl]-2-[3-oxo-3-[(4-phenylphenyl)sulfonylamino]propyl]-5-(phenoxymethyl)benzamide is CC(C)CC(NC(=O)c1cc(COc2ccccc2)ccc1CCC(=O)NS(=O)(=O)c1ccc(-c2ccccc2)cc1)c1ccc(F)cc1.
What is the InChIKey of N-[1-(4-fluorophenyl)-3-methylbutyl]-2-[3-oxo-3-[(4-phenylphenyl)sulfonylamino]propyl]-5-(phenoxymethyl)benzamide?
The InChIKey is VHNLIRQEWICKMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H39FN2O5S/c1-28(2)25-38(33-15-20-34(41)21-16-33)42-40(45)37-26-29(27-48-35-11-7-4-8-12-35)13-14-32(37)19-24-39(44)43-49(46,47)36-22-17-31(18-23-36)30-9-5-3-6-10-30/h3-18,20-23,26,28,38H,19,24-25,27H2,1-2H3,(H,42,45)(H,43,44).
What are the key properties of N-[1-(4-fluorophenyl)-3-methylbutyl]-2-[3-oxo-3-[(4-phenylphenyl)sulfonylamino]propyl]-5-(phenoxymethyl)benzamide?
N-[1-(4-fluorophenyl)-3-methylbutyl]-2-[3-oxo-3-[(4-phenylphenyl)sulfonylamino]propyl]-5-(phenoxymethyl)benzamide has a molecular weight of 678.83 g/mol, XLogP of 8.03, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-fluorophenyl)-3-methylbutyl]-2-[3-oxo-3-[(4-phenylphenyl)sulfonylamino]propyl]-5-(phenoxymethyl)benzamide is sourced from PubChem (CID 23017603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).