N-(4-benzylsulfanylphenyl)formamide;ethane;4-fluoro-N-methyl-N-(1-phenylpropan-2-yl)benzamide

C33H37FN2O2S — CID 156652832

IUPACN-(4-benzylsulfanylphenyl)formamide;ethane;4-fluoro-N-methyl-N-(1-phenylpropan-2-yl)benzamide
SMILESCC.CC(Cc1ccccc1)N(C)C(=O)c1ccc(F)cc1.O=CNc1ccc(SCc2ccccc2)cc1
InChIInChI=1S/C17H18FNO.C14H13NOS.C2H6/c1-13(12-14-6-4-3-5-7-14)19(2)17(20)15-8-10-16(18)11-9-15;16-11-15-13-6-8-14(9-7-13)17-10-12-4-2-1-3-5-12;1-2/h3-11,13H,12H2,1-2H3;1-9,11H,10H2,(H,15,16);1-2H3
InChIKeyIJONLOBJXCVQJY-UHFFFAOYSA-N
MW544.74 g/mol
LogP8.10
Rot. Bonds9

About N-(4-benzylsulfanylphenyl)formamide;ethane;4-fluoro-N-methyl-N-(1-phenylpropan-2-yl)benzamide

N-(4-benzylsulfanylphenyl)formamide;ethane;4-fluoro-N-methyl-N-(1-phenylpropan-2-yl)benzamide (PubChem CID 156652832) has the molecular formula C33H37FN2O2S and a molecular weight of 544.74 g/mol. Its IUPAC name is N-(4-benzylsulfanylphenyl)formamide;ethane;4-fluoro-N-methyl-N-(1-phenylpropan-2-yl)benzamide.

Molecular Properties

Compound NameN-(4-benzylsulfanylphenyl)formamide;ethane;4-fluoro-N-methyl-N-(1-phenylpropan-2-yl)benzamide
PubChem CID156652832
Molecular FormulaC33H37FN2O2S
Molecular Weight544.74 g/mol
Exact Mass544.26
IUPAC NameN-(4-benzylsulfanylphenyl)formamide;ethane;4-fluoro-N-methyl-N-(1-phenylpropan-2-yl)benzamide
SMILESCC.CC(Cc1ccccc1)N(C)C(=O)c1ccc(F)cc1.O=CNc1ccc(SCc2ccccc2)cc1
InChIInChI=1S/C17H18FNO.C14H13NOS.C2H6/c1-13(12-14-6-4-3-5-7-14)19(2)17(20)15-8-10-16(18)11-9-15;16-11-15-13-6-8-14(9-7-13)17-10-12-4-2-1-3-5-12;1-2/h3-11,13H,12H2,1-2H3;1-9,11H,10H2,(H,15,16);1-2H3
InChIKeyIJONLOBJXCVQJY-UHFFFAOYSA-N
XLogP8.10
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.74
LogP ≤ 58.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

N-[(2S)-1-(4-benzylsulfanylanilino)-1-oxo-3-phenylpropan-2-yl]-4-fluoro-N-methylbenzamide;4-[[(2S)-2-[(4-fluorobenzoyl)-methylamino]-3-phenylpropanoyl]amino]benzenesulfonyl chloride;methane
CID 167613195
N-(4-benzylsulfanyl-3-methoxyphenyl)formamide;4-fluoro-N-(1-phenylpropan-2-yl)benzamide
CID 156652788
N-[2-(4-benzylsulfanylanilino)-2-oxoethyl]-4-fluoro-N-methylbenzamide;toluene
CID 156652583
N-[4-[(4-fluorophenyl)sulfanylmethyl]phenyl]benzamide
CID 3731209
(2S)-2-benzyl-N-(4-benzylsulfanylphenyl)butanamide
CID 167593912
N-[(2S)-1-(4-benzylsulfanylanilino)-3-phenylpropan-2-yl]-4-fluorobenzamide;N-[(2S)-1-(4-benzylsulfanyl-N-(2,2,2-trifluoroacetyl)anilino)-3-phenylpropan-2-yl]-4-fluorobenzamide
CID 167540636
4-benzylsulfanyl-N-(4-hydroxy-2-methylpentyl)benzamide
CID 111447030
4-benzylsulfanyl-N-[(2R)-2-(ethylamino)propyl]benzamide;hydrochloride
CID 120652660
ethyl 4-[(4-fluorophenyl)sulfanylmethyl]benzoate
CID 126180258
N-benzyl-4-fluoro-N-methylbenzamide
CID 669229
4-benzylsulfanyl-N-[3-(methylamino)propyl]benzamide
CID 119433476
N-[1-[[2-(dimethylamino)-3-phenylpropyl]amino]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide
CID 55337367

Frequently Asked Questions

What is the IUPAC name of N-(4-benzylsulfanylphenyl)formamide;ethane;4-fluoro-N-methyl-N-(1-phenylpropan-2-yl)benzamide?
The IUPAC name of N-(4-benzylsulfanylphenyl)formamide;ethane;4-fluoro-N-methyl-N-(1-phenylpropan-2-yl)benzamide (CID 156652832) is N-(4-benzylsulfanylphenyl)formamide;ethane;4-fluoro-N-methyl-N-(1-phenylpropan-2-yl)benzamide.
What is the SMILES notation for N-(4-benzylsulfanylphenyl)formamide;ethane;4-fluoro-N-methyl-N-(1-phenylpropan-2-yl)benzamide?
The canonical SMILES for N-(4-benzylsulfanylphenyl)formamide;ethane;4-fluoro-N-methyl-N-(1-phenylpropan-2-yl)benzamide is CC.CC(Cc1ccccc1)N(C)C(=O)c1ccc(F)cc1.O=CNc1ccc(SCc2ccccc2)cc1.
What is the InChIKey of N-(4-benzylsulfanylphenyl)formamide;ethane;4-fluoro-N-methyl-N-(1-phenylpropan-2-yl)benzamide?
The InChIKey is IJONLOBJXCVQJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FNO.C14H13NOS.C2H6/c1-13(12-14-6-4-3-5-7-14)19(2)17(20)15-8-10-16(18)11-9-15;16-11-15-13-6-8-14(9-7-13)17-10-12-4-2-1-3-5-12;1-2/h3-11,13H,12H2,1-2H3;1-9,11H,10H2,(H,15,16);1-2H3.
What are the key properties of N-(4-benzylsulfanylphenyl)formamide;ethane;4-fluoro-N-methyl-N-(1-phenylpropan-2-yl)benzamide?
N-(4-benzylsulfanylphenyl)formamide;ethane;4-fluoro-N-methyl-N-(1-phenylpropan-2-yl)benzamide has a molecular weight of 544.74 g/mol, XLogP of 8.10, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-benzylsulfanylphenyl)formamide;ethane;4-fluoro-N-methyl-N-(1-phenylpropan-2-yl)benzamide is sourced from PubChem (CID 156652832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).