N-[2-(3,4-difluoro-N-methylsulfonylanilino)ethyl]-3-methylbutanamide

C14H20F2N2O3S — CID 113072464

IUPACN-[2-(3,4-difluoro-N-methylsulfonylanilino)ethyl]-3-methylbutanamide
SMILESCC(C)CC(=O)NCCN(c1ccc(F)c(F)c1)S(C)(=O)=O
InChIInChI=1S/C14H20F2N2O3S/c1-10(2)8-14(19)17-6-7-18(22(3,20)21)11-4-5-12(15)13(16)9-11/h4-5,9-10H,6-8H2,1-3H3,(H,17,19)
InChIKeyGALRKWRHBSHUEM-UHFFFAOYSA-N
MW334.39 g/mol
LogP1.89
Rot. Bonds7

About N-[2-(3,4-difluoro-N-methylsulfonylanilino)ethyl]-3-methylbutanamide

N-[2-(3,4-difluoro-N-methylsulfonylanilino)ethyl]-3-methylbutanamide (PubChem CID 113072464) has the molecular formula C14H20F2N2O3S and a molecular weight of 334.39 g/mol. Its IUPAC name is N-[2-(3,4-difluoro-N-methylsulfonylanilino)ethyl]-3-methylbutanamide.

Molecular Properties

Compound NameN-[2-(3,4-difluoro-N-methylsulfonylanilino)ethyl]-3-methylbutanamide
PubChem CID113072464
Molecular FormulaC14H20F2N2O3S
Molecular Weight334.39 g/mol
Exact Mass334.12
IUPAC NameN-[2-(3,4-difluoro-N-methylsulfonylanilino)ethyl]-3-methylbutanamide
SMILESCC(C)CC(=O)NCCN(c1ccc(F)c(F)c1)S(C)(=O)=O
InChIInChI=1S/C14H20F2N2O3S/c1-10(2)8-14(19)17-6-7-18(22(3,20)21)11-4-5-12(15)13(16)9-11/h4-5,9-10H,6-8H2,1-3H3,(H,17,19)
InChIKeyGALRKWRHBSHUEM-UHFFFAOYSA-N
XLogP1.89
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.39
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(3,4-difluoro-N-methylsulfonylanilino)ethyl]butanamide
CID 113072460
N-[2-(N-acetyl-3,4-difluoroanilino)ethyl]-3-methylbutanamide
CID 113064598
N-[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)ethyl]-3-methylbutanamide
CID 113070286
1-[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)ethyl]-3-propan-2-ylurea
CID 113070206
2-(3,4-difluoro-N-methylsulfonylanilino)-N-(3-methoxypropyl)acetamide
CID 9172892
4-(3,4-difluoro-N-methylsulfonylanilino)-N-[1-(4-fluorophenyl)ethyl]butanamide
CID 53287618
2-(3,4-difluoro-N-methylsulfonylanilino)-N-[2-(2-fluorophenyl)ethyl]acetamide
CID 113157688
N-[2-(4-chlorophenyl)sulfanylethyl]-4-(3,4-difluoro-N-methylsulfonylanilino)butanamide
CID 100654278
4-(3,4-difluoro-N-methylsulfonylanilino)-N-[(1S)-1-(2,5-dimethylphenyl)ethyl]butanamide
CID 99132514
2-(3,4-difluoro-N-methylsulfonylanilino)-N-[3-(dimethylamino)propyl]propanamide
CID 133228169
N-[2-(2,3-dichloro-N-methylsulfonylanilino)ethyl]-3-methylbutanamide
CID 113072052
2-(3,4-difluoro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]acetamide
CID 30253344

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-difluoro-N-methylsulfonylanilino)ethyl]-3-methylbutanamide?
The IUPAC name of N-[2-(3,4-difluoro-N-methylsulfonylanilino)ethyl]-3-methylbutanamide (CID 113072464) is N-[2-(3,4-difluoro-N-methylsulfonylanilino)ethyl]-3-methylbutanamide.
What is the SMILES notation for N-[2-(3,4-difluoro-N-methylsulfonylanilino)ethyl]-3-methylbutanamide?
The canonical SMILES for N-[2-(3,4-difluoro-N-methylsulfonylanilino)ethyl]-3-methylbutanamide is CC(C)CC(=O)NCCN(c1ccc(F)c(F)c1)S(C)(=O)=O.
What is the InChIKey of N-[2-(3,4-difluoro-N-methylsulfonylanilino)ethyl]-3-methylbutanamide?
The InChIKey is GALRKWRHBSHUEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F2N2O3S/c1-10(2)8-14(19)17-6-7-18(22(3,20)21)11-4-5-12(15)13(16)9-11/h4-5,9-10H,6-8H2,1-3H3,(H,17,19).
What are the key properties of N-[2-(3,4-difluoro-N-methylsulfonylanilino)ethyl]-3-methylbutanamide?
N-[2-(3,4-difluoro-N-methylsulfonylanilino)ethyl]-3-methylbutanamide has a molecular weight of 334.39 g/mol, XLogP of 1.89, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-difluoro-N-methylsulfonylanilino)ethyl]-3-methylbutanamide is sourced from PubChem (CID 113072464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).