N-butyl-3-(2,4-difluoro-N-methylsulfonylanilino)propanamide

C14H20F2N2O3S — CID 113146327

IUPACN-butyl-3-(2,4-difluoro-N-methylsulfonylanilino)propanamide
SMILESCCCCNC(=O)CCN(c1ccc(F)cc1F)S(C)(=O)=O
InChIInChI=1S/C14H20F2N2O3S/c1-3-4-8-17-14(19)7-9-18(22(2,20)21)13-6-5-11(15)10-12(13)16/h5-6,10H,3-4,7-9H2,1-2H3,(H,17,19)
InChIKeyQTFROIJGHQUDPD-UHFFFAOYSA-N
MW334.39 g/mol
LogP2.04
Rot. Bonds8

About N-butyl-3-(2,4-difluoro-N-methylsulfonylanilino)propanamide

N-butyl-3-(2,4-difluoro-N-methylsulfonylanilino)propanamide (PubChem CID 113146327) has the molecular formula C14H20F2N2O3S and a molecular weight of 334.39 g/mol. Its IUPAC name is N-butyl-3-(2,4-difluoro-N-methylsulfonylanilino)propanamide.

Molecular Properties

Compound NameN-butyl-3-(2,4-difluoro-N-methylsulfonylanilino)propanamide
PubChem CID113146327
Molecular FormulaC14H20F2N2O3S
Molecular Weight334.39 g/mol
Exact Mass334.12
IUPAC NameN-butyl-3-(2,4-difluoro-N-methylsulfonylanilino)propanamide
SMILESCCCCNC(=O)CCN(c1ccc(F)cc1F)S(C)(=O)=O
InChIInChI=1S/C14H20F2N2O3S/c1-3-4-8-17-14(19)7-9-18(22(2,20)21)13-6-5-11(15)10-12(13)16/h5-6,10H,3-4,7-9H2,1-2H3,(H,17,19)
InChIKeyQTFROIJGHQUDPD-UHFFFAOYSA-N
XLogP2.04
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.39
LogP ≤ 52.04
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

3-(2,4-difluoro-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]propanamide
CID 113146355
3-(2,4-dimethyl-N-methylsulfonylanilino)-N-pentylpropanamide
CID 113142058
N-butyl-3-(2-ethoxy-N-methylsulfonylanilino)propanamide
CID 113144781
3-(2,4-difluoro-N-methylsulfonylanilino)-N-(2,4,6-trimethylphenyl)propanamide
CID 113146396
N-butyl-3-(2-tert-butyl-N-methylsulfonylanilino)propanamide
CID 113143293
3-(4-fluoro-N-methylsulfonylanilino)-N-propylpropanamide
CID 113143520
N-butyl-3-(4-methyl-N-methylsulfonylanilino)propanamide
CID 113141870
N-[2-(2,4-difluoro-N-methylsulfonylanilino)ethyl]-2-phenoxyacetamide
CID 113071835
N-[2-(2,4-difluoro-N-methylsulfonylanilino)ethyl]-3-fluorobenzamide
CID 113071824
N-butyl-3-(4-methoxy-N-methylsulfonylanilino)propanamide
CID 113144672
N-[2-(4-chloro-2-methyl-N-methylsulfonylanilino)ethyl]pentanamide
CID 113070078
3-(2-fluoro-N-methylsulfonylanilino)-N-(2-phenylethyl)propanamide
CID 113143427

Frequently Asked Questions

What is the IUPAC name of N-butyl-3-(2,4-difluoro-N-methylsulfonylanilino)propanamide?
The IUPAC name of N-butyl-3-(2,4-difluoro-N-methylsulfonylanilino)propanamide (CID 113146327) is N-butyl-3-(2,4-difluoro-N-methylsulfonylanilino)propanamide.
What is the SMILES notation for N-butyl-3-(2,4-difluoro-N-methylsulfonylanilino)propanamide?
The canonical SMILES for N-butyl-3-(2,4-difluoro-N-methylsulfonylanilino)propanamide is CCCCNC(=O)CCN(c1ccc(F)cc1F)S(C)(=O)=O.
What is the InChIKey of N-butyl-3-(2,4-difluoro-N-methylsulfonylanilino)propanamide?
The InChIKey is QTFROIJGHQUDPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F2N2O3S/c1-3-4-8-17-14(19)7-9-18(22(2,20)21)13-6-5-11(15)10-12(13)16/h5-6,10H,3-4,7-9H2,1-2H3,(H,17,19).
What are the key properties of N-butyl-3-(2,4-difluoro-N-methylsulfonylanilino)propanamide?
N-butyl-3-(2,4-difluoro-N-methylsulfonylanilino)propanamide has a molecular weight of 334.39 g/mol, XLogP of 2.04, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-3-(2,4-difluoro-N-methylsulfonylanilino)propanamide is sourced from PubChem (CID 113146327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).