N,N-diethylethanamine;1,1-difluoro-N-[2-(trifluoromethylsulfonyl)phenyl]sulfanylmethanesulfonamide

C14H21F5N2O4S3 — CID 87463947

IUPACN,N-diethylethanamine;1,1-difluoro-N-[2-(trifluoromethylsulfonyl)phenyl]sulfanylmethanesulfonamide
SMILESCCN(CC)CC.O=S(=O)(NSc1ccccc1S(=O)(=O)C(F)(F)F)C(F)F
InChIInChI=1S/C8H6F5NO4S3.C6H15N/c9-7(10)21(17,18)14-19-5-3-1-2-4-6(5)20(15,16)8(11,12)13;1-4-7(5-2)6-3/h1-4,7,14H;4-6H2,1-3H3
InChIKeyQYWHSEKUDJJOAT-UHFFFAOYSA-N
MW472.52 g/mol
LogP3.48
Rot. Bonds8

About N,N-diethylethanamine;1,1-difluoro-N-[2-(trifluoromethylsulfonyl)phenyl]sulfanylmethanesulfonamide

N,N-diethylethanamine;1,1-difluoro-N-[2-(trifluoromethylsulfonyl)phenyl]sulfanylmethanesulfonamide (PubChem CID 87463947) has the molecular formula C14H21F5N2O4S3 and a molecular weight of 472.52 g/mol. Its IUPAC name is N,N-diethylethanamine;1,1-difluoro-N-[2-(trifluoromethylsulfonyl)phenyl]sulfanylmethanesulfonamide.

Molecular Properties

Compound NameN,N-diethylethanamine;1,1-difluoro-N-[2-(trifluoromethylsulfonyl)phenyl]sulfanylmethanesulfonamide
PubChem CID87463947
Molecular FormulaC14H21F5N2O4S3
Molecular Weight472.52 g/mol
Exact Mass472.06
IUPAC NameN,N-diethylethanamine;1,1-difluoro-N-[2-(trifluoromethylsulfonyl)phenyl]sulfanylmethanesulfonamide
SMILESCCN(CC)CC.O=S(=O)(NSc1ccccc1S(=O)(=O)C(F)(F)F)C(F)F
InChIInChI=1S/C8H6F5NO4S3.C6H15N/c9-7(10)21(17,18)14-19-5-3-1-2-4-6(5)20(15,16)8(11,12)13;1-4-7(5-2)6-3/h1-4,7,14H;4-6H2,1-3H3
InChIKeyQYWHSEKUDJJOAT-UHFFFAOYSA-N
XLogP3.48
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.52
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N-diethylethanamine;1,1-difluoro-N-[2-(trifluoromethylsulfonyl)phenyl]sulfanylmethanesulfonamide?
The IUPAC name of N,N-diethylethanamine;1,1-difluoro-N-[2-(trifluoromethylsulfonyl)phenyl]sulfanylmethanesulfonamide (CID 87463947) is N,N-diethylethanamine;1,1-difluoro-N-[2-(trifluoromethylsulfonyl)phenyl]sulfanylmethanesulfonamide.
What is the SMILES notation for N,N-diethylethanamine;1,1-difluoro-N-[2-(trifluoromethylsulfonyl)phenyl]sulfanylmethanesulfonamide?
The canonical SMILES for N,N-diethylethanamine;1,1-difluoro-N-[2-(trifluoromethylsulfonyl)phenyl]sulfanylmethanesulfonamide is CCN(CC)CC.O=S(=O)(NSc1ccccc1S(=O)(=O)C(F)(F)F)C(F)F.
What is the InChIKey of N,N-diethylethanamine;1,1-difluoro-N-[2-(trifluoromethylsulfonyl)phenyl]sulfanylmethanesulfonamide?
The InChIKey is QYWHSEKUDJJOAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F5NO4S3.C6H15N/c9-7(10)21(17,18)14-19-5-3-1-2-4-6(5)20(15,16)8(11,12)13;1-4-7(5-2)6-3/h1-4,7,14H;4-6H2,1-3H3.
What are the key properties of N,N-diethylethanamine;1,1-difluoro-N-[2-(trifluoromethylsulfonyl)phenyl]sulfanylmethanesulfonamide?
N,N-diethylethanamine;1,1-difluoro-N-[2-(trifluoromethylsulfonyl)phenyl]sulfanylmethanesulfonamide has a molecular weight of 472.52 g/mol, XLogP of 3.48, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethylethanamine;1,1-difluoro-N-[2-(trifluoromethylsulfonyl)phenyl]sulfanylmethanesulfonamide is sourced from PubChem (CID 87463947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).