N-[2-(methanesulfonamido)-5-(trifluoromethyl)phenyl]-4-(methylamino)butanamide

C13H18F3N3O3S — CID 119775808

IUPACN-[2-(methanesulfonamido)-5-(trifluoromethyl)phenyl]-4-(methylamino)butanamide
SMILESCNCCCC(=O)Nc1cc(C(F)(F)F)ccc1NS(C)(=O)=O
InChIInChI=1S/C13H18F3N3O3S/c1-17-7-3-4-12(20)18-11-8-9(13(14,15)16)5-6-10(11)19-23(2,21)22/h5-6,8,17,19H,3-4,7H2,1-2H3,(H,18,20)
InChIKeyQIYXYZGYXWDYAN-UHFFFAOYSA-N
MW353.37 g/mol
LogP2.02
Rot. Bonds7

About N-[2-(methanesulfonamido)-5-(trifluoromethyl)phenyl]-4-(methylamino)butanamide

N-[2-(methanesulfonamido)-5-(trifluoromethyl)phenyl]-4-(methylamino)butanamide (PubChem CID 119775808) has the molecular formula C13H18F3N3O3S and a molecular weight of 353.37 g/mol. Its IUPAC name is N-[2-(methanesulfonamido)-5-(trifluoromethyl)phenyl]-4-(methylamino)butanamide.

Molecular Properties

Compound NameN-[2-(methanesulfonamido)-5-(trifluoromethyl)phenyl]-4-(methylamino)butanamide
PubChem CID119775808
Molecular FormulaC13H18F3N3O3S
Molecular Weight353.37 g/mol
Exact Mass353.10
IUPAC NameN-[2-(methanesulfonamido)-5-(trifluoromethyl)phenyl]-4-(methylamino)butanamide
SMILESCNCCCC(=O)Nc1cc(C(F)(F)F)ccc1NS(C)(=O)=O
InChIInChI=1S/C13H18F3N3O3S/c1-17-7-3-4-12(20)18-11-8-9(13(14,15)16)5-6-10(11)19-23(2,21)22/h5-6,8,17,19H,3-4,7H2,1-2H3,(H,18,20)
InChIKeyQIYXYZGYXWDYAN-UHFFFAOYSA-N
XLogP2.02
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.37
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-cyano-4-(trifluoromethyl)phenyl]-4-(methylamino)butanamide
CID 115911191
N-[2-(2,2-difluoroethylsulfanyl)-5-(trifluoromethyl)phenyl]-4-(methylamino)butanamide;hydrochloride
CID 119795133
2-[3-(methylamino)propanoylamino]-4-(trifluoromethyl)benzoic acid
CID 79532254
N-[3,5-bis(trifluoromethyl)phenyl]-4-(methylamino)butanamide
CID 119672496
4-hydroxy-N-[2-methyl-5-(trifluoromethyl)phenyl]butanamide
CID 79192569
4-amino-N-[2-(butylamino)-5-(trifluoromethyl)phenyl]butanamide
CID 119290972
N-[2-(methanesulfonamido)-5-(trifluoromethyl)phenyl]-1H-pyrazole-4-carboxamide
CID 122158577
3-(furan-2-yl)-N-[2-(methanesulfonamido)-5-(trifluoromethyl)phenyl]prop-2-enamide
CID 72687765
3-amino-N-[2-(butylamino)-5-(trifluoromethyl)phenyl]propanamide
CID 119290966
N,N'-bis[2-chloro-5-(trifluoromethyl)phenyl]nonanediamide
CID 54787319
3-fluoro-4-[4-(methylamino)butanoylamino]benzoic acid
CID 63188229
4-(methylamino)-N-(2-methyl-5-methylsulfonylphenyl)butanamide
CID 60843473

Frequently Asked Questions

What is the IUPAC name of N-[2-(methanesulfonamido)-5-(trifluoromethyl)phenyl]-4-(methylamino)butanamide?
The IUPAC name of N-[2-(methanesulfonamido)-5-(trifluoromethyl)phenyl]-4-(methylamino)butanamide (CID 119775808) is N-[2-(methanesulfonamido)-5-(trifluoromethyl)phenyl]-4-(methylamino)butanamide.
What is the SMILES notation for N-[2-(methanesulfonamido)-5-(trifluoromethyl)phenyl]-4-(methylamino)butanamide?
The canonical SMILES for N-[2-(methanesulfonamido)-5-(trifluoromethyl)phenyl]-4-(methylamino)butanamide is CNCCCC(=O)Nc1cc(C(F)(F)F)ccc1NS(C)(=O)=O.
What is the InChIKey of N-[2-(methanesulfonamido)-5-(trifluoromethyl)phenyl]-4-(methylamino)butanamide?
The InChIKey is QIYXYZGYXWDYAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N3O3S/c1-17-7-3-4-12(20)18-11-8-9(13(14,15)16)5-6-10(11)19-23(2,21)22/h5-6,8,17,19H,3-4,7H2,1-2H3,(H,18,20).
What are the key properties of N-[2-(methanesulfonamido)-5-(trifluoromethyl)phenyl]-4-(methylamino)butanamide?
N-[2-(methanesulfonamido)-5-(trifluoromethyl)phenyl]-4-(methylamino)butanamide has a molecular weight of 353.37 g/mol, XLogP of 2.02, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(methanesulfonamido)-5-(trifluoromethyl)phenyl]-4-(methylamino)butanamide is sourced from PubChem (CID 119775808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).