N-[2-(2,2-difluoroethoxy)ethyl]-4-(propan-2-ylamino)butane-1-sulfonamide

C11H24F2N2O3S — CID 106091842

IUPACN-[2-(2,2-difluoroethoxy)ethyl]-4-(propan-2-ylamino)butane-1-sulfonamide
SMILESCC(C)NCCCCS(=O)(=O)NCCOCC(F)F
InChIInChI=1S/C11H24F2N2O3S/c1-10(2)14-5-3-4-8-19(16,17)15-6-7-18-9-11(12)13/h10-11,14-15H,3-9H2,1-2H3
InChIKeyDEKJAEWXPPNGNQ-UHFFFAOYSA-N
MW302.39 g/mol
LogP0.97
Rot. Bonds12

About N-[2-(2,2-difluoroethoxy)ethyl]-4-(propan-2-ylamino)butane-1-sulfonamide

N-[2-(2,2-difluoroethoxy)ethyl]-4-(propan-2-ylamino)butane-1-sulfonamide (PubChem CID 106091842) has the molecular formula C11H24F2N2O3S and a molecular weight of 302.39 g/mol. Its IUPAC name is N-[2-(2,2-difluoroethoxy)ethyl]-4-(propan-2-ylamino)butane-1-sulfonamide.

Molecular Properties

Compound NameN-[2-(2,2-difluoroethoxy)ethyl]-4-(propan-2-ylamino)butane-1-sulfonamide
PubChem CID106091842
Molecular FormulaC11H24F2N2O3S
Molecular Weight302.39 g/mol
Exact Mass302.15
IUPAC NameN-[2-(2,2-difluoroethoxy)ethyl]-4-(propan-2-ylamino)butane-1-sulfonamide
SMILESCC(C)NCCCCS(=O)(=O)NCCOCC(F)F
InChIInChI=1S/C11H24F2N2O3S/c1-10(2)14-5-3-4-8-19(16,17)15-6-7-18-9-11(12)13/h10-11,14-15H,3-9H2,1-2H3
InChIKeyDEKJAEWXPPNGNQ-UHFFFAOYSA-N
XLogP0.97
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.39
LogP ≤ 50.97
H-Bond Donors ≤ 52
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-(2-methylpropoxy)ethyl]-4-(propan-2-ylamino)butane-1-sulfonamide
CID 106085310
N-[2-(3-methylbutoxy)ethyl]-4-(propan-2-ylamino)butane-1-sulfonamide
CID 106018612
N-[2-(2,2-difluoroethoxy)ethyl]-3-(methylamino)propane-1-sulfonamide
CID 106091903
N-(3-butoxypropyl)-4-(propan-2-ylamino)butane-1-sulfonamide
CID 106080388
N-(2-cyclopentyloxyethyl)-4-(propan-2-ylamino)butane-1-sulfonamide
CID 106064537
N-[4-[methyl(propan-2-yl)amino]butyl]-4-(propan-2-ylamino)butane-1-sulfonamide
CID 106052801
N-(5-methoxypentyl)-3-(propan-2-ylamino)propane-1-sulfonamide
CID 114131476
N-(6-methylsulfanylhexyl)-4-(propan-2-ylamino)butane-1-sulfonamide
CID 106090419
N-(2-phenylethyl)-4-(propan-2-ylamino)butane-1-sulfonamide
CID 106060179
N-[2-(dimethylamino)propyl]-4-(propan-2-ylamino)butane-1-sulfonamide
CID 114137556
2-chloro-N-[2-(2-methylpropoxy)ethyl]ethanesulfonamide
CID 107652526
2-ethoxy-N-[2-(propan-2-ylamino)ethyl]ethanesulfonamide
CID 63246255

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,2-difluoroethoxy)ethyl]-4-(propan-2-ylamino)butane-1-sulfonamide?
The IUPAC name of N-[2-(2,2-difluoroethoxy)ethyl]-4-(propan-2-ylamino)butane-1-sulfonamide (CID 106091842) is N-[2-(2,2-difluoroethoxy)ethyl]-4-(propan-2-ylamino)butane-1-sulfonamide.
What is the SMILES notation for N-[2-(2,2-difluoroethoxy)ethyl]-4-(propan-2-ylamino)butane-1-sulfonamide?
The canonical SMILES for N-[2-(2,2-difluoroethoxy)ethyl]-4-(propan-2-ylamino)butane-1-sulfonamide is CC(C)NCCCCS(=O)(=O)NCCOCC(F)F.
What is the InChIKey of N-[2-(2,2-difluoroethoxy)ethyl]-4-(propan-2-ylamino)butane-1-sulfonamide?
The InChIKey is DEKJAEWXPPNGNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H24F2N2O3S/c1-10(2)14-5-3-4-8-19(16,17)15-6-7-18-9-11(12)13/h10-11,14-15H,3-9H2,1-2H3.
What are the key properties of N-[2-(2,2-difluoroethoxy)ethyl]-4-(propan-2-ylamino)butane-1-sulfonamide?
N-[2-(2,2-difluoroethoxy)ethyl]-4-(propan-2-ylamino)butane-1-sulfonamide has a molecular weight of 302.39 g/mol, XLogP of 0.97, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,2-difluoroethoxy)ethyl]-4-(propan-2-ylamino)butane-1-sulfonamide is sourced from PubChem (CID 106091842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).