N-[methylidene-oxo-[4-(trifluoromethyl)phenyl]-λ6-sulfanyl]-4-propylaniline

C17H18F3NOS — CID 142924794

IUPACN-[methylidene-oxo-[4-(trifluoromethyl)phenyl]-λ6-sulfanyl]-4-propylaniline
SMILESC=S(=O)(Nc1ccc(CCC)cc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H18F3NOS/c1-3-4-13-5-9-15(10-6-13)21-23(2,22)16-11-7-14(8-12-16)17(18,19)20/h5-12H,2-4H2,1H3,(H,21,22)
InChIKeyHEROHHWCUJVPOW-UHFFFAOYSA-N
MW341.40 g/mol
LogP4.76
Rot. Bonds5

About N-[methylidene-oxo-[4-(trifluoromethyl)phenyl]-λ6-sulfanyl]-4-propylaniline

N-[methylidene-oxo-[4-(trifluoromethyl)phenyl]-λ6-sulfanyl]-4-propylaniline (PubChem CID 142924794) has the molecular formula C17H18F3NOS and a molecular weight of 341.40 g/mol. Its IUPAC name is N-[methylidene-oxo-[4-(trifluoromethyl)phenyl]-λ6-sulfanyl]-4-propylaniline.

Molecular Properties

Compound NameN-[methylidene-oxo-[4-(trifluoromethyl)phenyl]-λ6-sulfanyl]-4-propylaniline
PubChem CID142924794
Molecular FormulaC17H18F3NOS
Molecular Weight341.40 g/mol
Exact Mass341.11
IUPAC NameN-[methylidene-oxo-[4-(trifluoromethyl)phenyl]-λ6-sulfanyl]-4-propylaniline
SMILESC=S(=O)(Nc1ccc(CCC)cc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H18F3NOS/c1-3-4-13-5-9-15(10-6-13)21-23(2,22)16-11-7-14(8-12-16)17(18,19)20/h5-12H,2-4H2,1H3,(H,21,22)
InChIKeyHEROHHWCUJVPOW-UHFFFAOYSA-N
XLogP4.76
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.40
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[2-iodo-4-(trifluoromethyl)phenyl]-4-propylbenzenesulfonamide
CID 67034890
4-propyl-N-[5-(trifluoromethyl)-2-pyridinyl]benzenesulfonamide
CID 112773266
N-(4-ethylphenyl)-4-propylbenzenesulfonamide
CID 22773839
3-[4-[(4-methylphenyl)sulfamoyl]phenyl]-N-[4-(trifluoromethyl)phenyl]propanamide
CID 2234602
3-[2-[4-[(4-ethylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid;3-[2-[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]phenyl]ethyl]benzoic acid
CID 157114647
N-[4-(tert-butylsulfamoyl)phenyl]-4-propylbenzenesulfonamide
CID 17380992
4-chloro-N-(4-propylphenyl)benzenesulfonamide
CID 167013208
N-[3,5-bis(trifluoromethyl)phenyl]-4-butylbenzenesulfonamide
CID 22775272
N-[4-(methylsulfamoyl)phenyl]-4-propylbenzenesulfonamide;molecular hydrogen
CID 177246502
N-iodo-4-propylbenzenesulfonamide
CID 143564822
1-tert-butylsulfonyl-4-propylbenzene
CID 20680785
N-ethyl-1-[4-(trifluoromethyl)phenyl]methanesulfonamide
CID 68662627

Frequently Asked Questions

What is the IUPAC name of N-[methylidene-oxo-[4-(trifluoromethyl)phenyl]-λ6-sulfanyl]-4-propylaniline?
The IUPAC name of N-[methylidene-oxo-[4-(trifluoromethyl)phenyl]-λ6-sulfanyl]-4-propylaniline (CID 142924794) is N-[methylidene-oxo-[4-(trifluoromethyl)phenyl]-λ6-sulfanyl]-4-propylaniline.
What is the SMILES notation for N-[methylidene-oxo-[4-(trifluoromethyl)phenyl]-λ6-sulfanyl]-4-propylaniline?
The canonical SMILES for N-[methylidene-oxo-[4-(trifluoromethyl)phenyl]-λ6-sulfanyl]-4-propylaniline is C=S(=O)(Nc1ccc(CCC)cc1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[methylidene-oxo-[4-(trifluoromethyl)phenyl]-λ6-sulfanyl]-4-propylaniline?
The InChIKey is HEROHHWCUJVPOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3NOS/c1-3-4-13-5-9-15(10-6-13)21-23(2,22)16-11-7-14(8-12-16)17(18,19)20/h5-12H,2-4H2,1H3,(H,21,22).
What are the key properties of N-[methylidene-oxo-[4-(trifluoromethyl)phenyl]-λ6-sulfanyl]-4-propylaniline?
N-[methylidene-oxo-[4-(trifluoromethyl)phenyl]-λ6-sulfanyl]-4-propylaniline has a molecular weight of 341.40 g/mol, XLogP of 4.76, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[methylidene-oxo-[4-(trifluoromethyl)phenyl]-λ6-sulfanyl]-4-propylaniline is sourced from PubChem (CID 142924794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).