N-(3-methylbutyl)-2-(2,3,4-trifluoro-N-methylsulfonylanilino)acetamide

C14H19F3N2O3S — CID 113157515

IUPACN-(3-methylbutyl)-2-(2,3,4-trifluoro-N-methylsulfonylanilino)acetamide
SMILESCC(C)CCNC(=O)CN(c1ccc(F)c(F)c1F)S(C)(=O)=O
InChIInChI=1S/C14H19F3N2O3S/c1-9(2)6-7-18-12(20)8-19(23(3,21)22)11-5-4-10(15)13(16)14(11)17/h4-5,9H,6-8H2,1-3H3,(H,18,20)
InChIKeyILMKARBNHYIIGB-UHFFFAOYSA-N
MW352.38 g/mol
LogP2.03
Rot. Bonds7

About N-(3-methylbutyl)-2-(2,3,4-trifluoro-N-methylsulfonylanilino)acetamide

N-(3-methylbutyl)-2-(2,3,4-trifluoro-N-methylsulfonylanilino)acetamide (PubChem CID 113157515) has the molecular formula C14H19F3N2O3S and a molecular weight of 352.38 g/mol. Its IUPAC name is N-(3-methylbutyl)-2-(2,3,4-trifluoro-N-methylsulfonylanilino)acetamide.

Molecular Properties

Compound NameN-(3-methylbutyl)-2-(2,3,4-trifluoro-N-methylsulfonylanilino)acetamide
PubChem CID113157515
Molecular FormulaC14H19F3N2O3S
Molecular Weight352.38 g/mol
Exact Mass352.11
IUPAC NameN-(3-methylbutyl)-2-(2,3,4-trifluoro-N-methylsulfonylanilino)acetamide
SMILESCC(C)CCNC(=O)CN(c1ccc(F)c(F)c1F)S(C)(=O)=O
InChIInChI=1S/C14H19F3N2O3S/c1-9(2)6-7-18-12(20)8-19(23(3,21)22)11-5-4-10(15)13(16)14(11)17/h4-5,9H,6-8H2,1-3H3,(H,18,20)
InChIKeyILMKARBNHYIIGB-UHFFFAOYSA-N
XLogP2.03
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.38
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-(N-acetyl-2,3,4-trifluoroanilino)-N-(3-methylbutyl)acetamide
CID 113181280
N-(2-morpholin-4-ylethyl)-2-(2,3,4-trifluoro-N-methylsulfonylanilino)acetamide
CID 113157492
N-(2-fluorophenyl)-2-(2,3,4-trifluoro-N-methylsulfonylanilino)acetamide
CID 113157538
N-(3,5-dimethylphenyl)-2-(2,3,4-trifluoro-N-methylsulfonylanilino)acetamide
CID 113157532
N-(2-methylphenyl)-2-(2,3,4-trifluoro-N-methylsulfonylanilino)acetamide
CID 113157523
N-cyclohexyl-2-(2,3,4-trifluoro-N-methylsulfonylanilino)acetamide
CID 113157484
3-(2,4-dichloro-N-methylsulfonylanilino)-N-(3-methylbutyl)propanamide
CID 113146504
N-(3-chlorophenyl)-2-(2,3,4-trifluoro-N-methylsulfonylanilino)acetamide
CID 113157541
2-(4-bromo-3-methyl-N-methylsulfonylanilino)-N-(3-methylbutyl)acetamide
CID 48557581
2-(4-chloro-2-methyl-N-methylsulfonylanilino)-N-(2-methylpropyl)acetamide
CID 30168964
2-[N-(benzenesulfonyl)-2,4-dichloroanilino]-N-(3-methylbutyl)acetamide
CID 126270307
2-(4-chloro-2-methoxy-5-methyl-N-methylsulfonylanilino)-N-(3-methylbutyl)acetamide
CID 113157038

Frequently Asked Questions

What is the IUPAC name of N-(3-methylbutyl)-2-(2,3,4-trifluoro-N-methylsulfonylanilino)acetamide?
The IUPAC name of N-(3-methylbutyl)-2-(2,3,4-trifluoro-N-methylsulfonylanilino)acetamide (CID 113157515) is N-(3-methylbutyl)-2-(2,3,4-trifluoro-N-methylsulfonylanilino)acetamide.
What is the SMILES notation for N-(3-methylbutyl)-2-(2,3,4-trifluoro-N-methylsulfonylanilino)acetamide?
The canonical SMILES for N-(3-methylbutyl)-2-(2,3,4-trifluoro-N-methylsulfonylanilino)acetamide is CC(C)CCNC(=O)CN(c1ccc(F)c(F)c1F)S(C)(=O)=O.
What is the InChIKey of N-(3-methylbutyl)-2-(2,3,4-trifluoro-N-methylsulfonylanilino)acetamide?
The InChIKey is ILMKARBNHYIIGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3N2O3S/c1-9(2)6-7-18-12(20)8-19(23(3,21)22)11-5-4-10(15)13(16)14(11)17/h4-5,9H,6-8H2,1-3H3,(H,18,20).
What are the key properties of N-(3-methylbutyl)-2-(2,3,4-trifluoro-N-methylsulfonylanilino)acetamide?
N-(3-methylbutyl)-2-(2,3,4-trifluoro-N-methylsulfonylanilino)acetamide has a molecular weight of 352.38 g/mol, XLogP of 2.03, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylbutyl)-2-(2,3,4-trifluoro-N-methylsulfonylanilino)acetamide is sourced from PubChem (CID 113157515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).