N-[1-(4-fluorophenyl)-3-methylbutyl]-2-[3-[(4-methylsulfonylphenyl)sulfonylamino]-3-oxopropyl]-5-(phenoxymethyl)benzamide

C35H37FN2O7S2 — CID 23017775

IUPACN-[1-(4-fluorophenyl)-3-methylbutyl]-2-[3-[(4-methylsulfonylphenyl)sulfonylamino]-3-oxopropyl]-5-(phenoxymethyl)benzamide
SMILESCC(C)CC(NC(=O)c1cc(COc2ccccc2)ccc1CCC(=O)NS(=O)(=O)c1ccc(S(C)(=O)=O)cc1)c1ccc(F)cc1
InChIInChI=1S/C35H37FN2O7S2/c1-24(2)21-33(27-11-14-28(36)15-12-27)37-35(40)32-22-25(23-45-29-7-5-4-6-8-29)9-10-26(32)13-20-34(39)38-47(43,44)31-18-16-30(17-19-31)46(3,41)42/h4-12,14-19,22,24,33H,13,20-21,23H2,1-3H3,(H,37,40)(H,38,39)
InChIKeyIQTSGLLILDNICL-UHFFFAOYSA-N
MW680.82 g/mol
LogP5.76
Rot. Bonds14

About N-[1-(4-fluorophenyl)-3-methylbutyl]-2-[3-[(4-methylsulfonylphenyl)sulfonylamino]-3-oxopropyl]-5-(phenoxymethyl)benzamide

N-[1-(4-fluorophenyl)-3-methylbutyl]-2-[3-[(4-methylsulfonylphenyl)sulfonylamino]-3-oxopropyl]-5-(phenoxymethyl)benzamide (PubChem CID 23017775) has the molecular formula C35H37FN2O7S2 and a molecular weight of 680.82 g/mol. Its IUPAC name is N-[1-(4-fluorophenyl)-3-methylbutyl]-2-[3-[(4-methylsulfonylphenyl)sulfonylamino]-3-oxopropyl]-5-(phenoxymethyl)benzamide.

Molecular Properties

Compound NameN-[1-(4-fluorophenyl)-3-methylbutyl]-2-[3-[(4-methylsulfonylphenyl)sulfonylamino]-3-oxopropyl]-5-(phenoxymethyl)benzamide
PubChem CID23017775
Molecular FormulaC35H37FN2O7S2
Molecular Weight680.82 g/mol
Exact Mass680.20
IUPAC NameN-[1-(4-fluorophenyl)-3-methylbutyl]-2-[3-[(4-methylsulfonylphenyl)sulfonylamino]-3-oxopropyl]-5-(phenoxymethyl)benzamide
SMILESCC(C)CC(NC(=O)c1cc(COc2ccccc2)ccc1CCC(=O)NS(=O)(=O)c1ccc(S(C)(=O)=O)cc1)c1ccc(F)cc1
InChIInChI=1S/C35H37FN2O7S2/c1-24(2)21-33(27-11-14-28(36)15-12-27)37-35(40)32-22-25(23-45-29-7-5-4-6-8-29)9-10-26(32)13-20-34(39)38-47(43,44)31-18-16-30(17-19-31)46(3,41)42/h4-12,14-19,22,24,33H,13,20-21,23H2,1-3H3,(H,37,40)(H,38,39)
InChIKeyIQTSGLLILDNICL-UHFFFAOYSA-N
XLogP5.76
TPSA135.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.82
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[1-(4-fluorophenyl)-3-methylbutyl]-2-[3-oxo-3-[(4-phenylphenyl)sulfonylamino]propyl]-5-(phenoxymethyl)benzamide
CID 23017603
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-[2-[[1-(2,3-dimethylphenyl)-3-methylbutyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid
CID 23017631
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-[[(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-[(4-methylsulfonylphenyl)sulfonylamino]-3-oxopropyl]-5-(phenoxymethyl)benzamide?
The IUPAC name of N-[1-(4-fluorophenyl)-3-methylbutyl]-2-[3-[(4-methylsulfonylphenyl)sulfonylamino]-3-oxopropyl]-5-(phenoxymethyl)benzamide (CID 23017775) is N-[1-(4-fluorophenyl)-3-methylbutyl]-2-[3-[(4-methylsulfonylphenyl)sulfonylamino]-3-oxopropyl]-5-(phenoxymethyl)benzamide.
What is the SMILES notation for N-[1-(4-fluorophenyl)-3-methylbutyl]-2-[3-[(4-methylsulfonylphenyl)sulfonylamino]-3-oxopropyl]-5-(phenoxymethyl)benzamide?
The canonical SMILES for N-[1-(4-fluorophenyl)-3-methylbutyl]-2-[3-[(4-methylsulfonylphenyl)sulfonylamino]-3-oxopropyl]-5-(phenoxymethyl)benzamide is CC(C)CC(NC(=O)c1cc(COc2ccccc2)ccc1CCC(=O)NS(=O)(=O)c1ccc(S(C)(=O)=O)cc1)c1ccc(F)cc1.
What is the InChIKey of N-[1-(4-fluorophenyl)-3-methylbutyl]-2-[3-[(4-methylsulfonylphenyl)sulfonylamino]-3-oxopropyl]-5-(phenoxymethyl)benzamide?
The InChIKey is IQTSGLLILDNICL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37FN2O7S2/c1-24(2)21-33(27-11-14-28(36)15-12-27)37-35(40)32-22-25(23-45-29-7-5-4-6-8-29)9-10-26(32)13-20-34(39)38-47(43,44)31-18-16-30(17-19-31)46(3,41)42/h4-12,14-19,22,24,33H,13,20-21,23H2,1-3H3,(H,37,40)(H,38,39).
What are the key properties of N-[1-(4-fluorophenyl)-3-methylbutyl]-2-[3-[(4-methylsulfonylphenyl)sulfonylamino]-3-oxopropyl]-5-(phenoxymethyl)benzamide?
N-[1-(4-fluorophenyl)-3-methylbutyl]-2-[3-[(4-methylsulfonylphenyl)sulfonylamino]-3-oxopropyl]-5-(phenoxymethyl)benzamide has a molecular weight of 680.82 g/mol, XLogP of 5.76, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-fluorophenyl)-3-methylbutyl]-2-[3-[(4-methylsulfonylphenyl)sulfonylamino]-3-oxopropyl]-5-(phenoxymethyl)benzamide is sourced from PubChem (CID 23017775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).