3-[N-methylsulfonyl-4-(trifluoromethyl)anilino]-N-pentylpropanamide

C16H23F3N2O3S — CID 113145291

IUPAC3-[N-methylsulfonyl-4-(trifluoromethyl)anilino]-N-pentylpropanamide
SMILESCCCCCNC(=O)CCN(c1ccc(C(F)(F)F)cc1)S(C)(=O)=O
InChIInChI=1S/C16H23F3N2O3S/c1-3-4-5-11-20-15(22)10-12-21(25(2,23)24)14-8-6-13(7-9-14)16(17,18)19/h6-9H,3-5,10-12H2,1-2H3,(H,20,22)
InChIKeyIVLDPXPJQDVDTE-UHFFFAOYSA-N
MW380.43 g/mol
LogP3.17
Rot. Bonds9

About 3-[N-methylsulfonyl-4-(trifluoromethyl)anilino]-N-pentylpropanamide

3-[N-methylsulfonyl-4-(trifluoromethyl)anilino]-N-pentylpropanamide (PubChem CID 113145291) has the molecular formula C16H23F3N2O3S and a molecular weight of 380.43 g/mol. Its IUPAC name is 3-[N-methylsulfonyl-4-(trifluoromethyl)anilino]-N-pentylpropanamide.

Molecular Properties

Compound Name3-[N-methylsulfonyl-4-(trifluoromethyl)anilino]-N-pentylpropanamide
PubChem CID113145291
Molecular FormulaC16H23F3N2O3S
Molecular Weight380.43 g/mol
Exact Mass380.14
IUPAC Name3-[N-methylsulfonyl-4-(trifluoromethyl)anilino]-N-pentylpropanamide
SMILESCCCCCNC(=O)CCN(c1ccc(C(F)(F)F)cc1)S(C)(=O)=O
InChIInChI=1S/C16H23F3N2O3S/c1-3-4-5-11-20-15(22)10-12-21(25(2,23)24)14-8-6-13(7-9-14)16(17,18)19/h6-9H,3-5,10-12H2,1-2H3,(H,20,22)
InChIKeyIVLDPXPJQDVDTE-UHFFFAOYSA-N
XLogP3.17
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.43
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(3-methylbutyl)-3-[N-methylsulfonyl-4-(trifluoromethyl)anilino]propanamide
CID 113145290
N-(2-methoxyethyl)-3-[N-methylsulfonyl-4-(trifluoromethyl)anilino]propanamide
CID 113145280
3-(4-acetyl-N-methylsulfonylanilino)-N-pentylpropanamide
CID 113145417
3-(4-acetamido-N-methylsulfonylanilino)-N-pentylpropanamide
CID 113145529
N-butyl-3-(4-methyl-N-methylsulfonylanilino)propanamide
CID 113141870
N-butyl-3-(4-methoxy-N-methylsulfonylanilino)propanamide
CID 113144672
3-(4-fluoro-N-methylsulfonylanilino)-N-propylpropanamide
CID 113143520
3-(2,6-dichloro-N-methylsulfonylanilino)-N-pentylpropanamide
CID 113146595
3-[N-methylsulfonyl-4-(trifluoromethyl)anilino]-N,N-dipropylpropanamide
CID 113145294
3-(4-ethyl-N-methylsulfonylanilino)-N-propylpropanamide
CID 113142775
N-cyclopentyl-3-[N-methylsulfonyl-4-(trifluoromethyl)anilino]propanamide
CID 113145276
3-(4-tert-butyl-N-methylsulfonylanilino)-N-(2-methoxyethyl)propanamide
CID 113143349

Frequently Asked Questions

What is the IUPAC name of 3-[N-methylsulfonyl-4-(trifluoromethyl)anilino]-N-pentylpropanamide?
The IUPAC name of 3-[N-methylsulfonyl-4-(trifluoromethyl)anilino]-N-pentylpropanamide (CID 113145291) is 3-[N-methylsulfonyl-4-(trifluoromethyl)anilino]-N-pentylpropanamide.
What is the SMILES notation for 3-[N-methylsulfonyl-4-(trifluoromethyl)anilino]-N-pentylpropanamide?
The canonical SMILES for 3-[N-methylsulfonyl-4-(trifluoromethyl)anilino]-N-pentylpropanamide is CCCCCNC(=O)CCN(c1ccc(C(F)(F)F)cc1)S(C)(=O)=O.
What is the InChIKey of 3-[N-methylsulfonyl-4-(trifluoromethyl)anilino]-N-pentylpropanamide?
The InChIKey is IVLDPXPJQDVDTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F3N2O3S/c1-3-4-5-11-20-15(22)10-12-21(25(2,23)24)14-8-6-13(7-9-14)16(17,18)19/h6-9H,3-5,10-12H2,1-2H3,(H,20,22).
What are the key properties of 3-[N-methylsulfonyl-4-(trifluoromethyl)anilino]-N-pentylpropanamide?
3-[N-methylsulfonyl-4-(trifluoromethyl)anilino]-N-pentylpropanamide has a molecular weight of 380.43 g/mol, XLogP of 3.17, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-methylsulfonyl-4-(trifluoromethyl)anilino]-N-pentylpropanamide is sourced from PubChem (CID 113145291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).