1,1-difluoro-N-[[5-(4-hydroxybut-1-ynyl)thiophen-3-yl]methyl]-N-methylmethanesulfonamide

C11H13F2NO3S2 — CID 54986917

IUPAC1,1-difluoro-N-[[5-(4-hydroxybut-1-ynyl)thiophen-3-yl]methyl]-N-methylmethanesulfonamide
SMILESCN(Cc1csc(C#CCCO)c1)S(=O)(=O)C(F)F
InChIInChI=1S/C11H13F2NO3S2/c1-14(19(16,17)11(12)13)7-9-6-10(18-8-9)4-2-3-5-15/h6,8,11,15H,3,5,7H2,1H3
InChIKeyDATXFXBKYQDMTA-UHFFFAOYSA-N
MW309.36 g/mol
LogP1.47
Rot. Bonds5

About 1,1-difluoro-N-[[5-(4-hydroxybut-1-ynyl)thiophen-3-yl]methyl]-N-methylmethanesulfonamide

1,1-difluoro-N-[[5-(4-hydroxybut-1-ynyl)thiophen-3-yl]methyl]-N-methylmethanesulfonamide (PubChem CID 54986917) has the molecular formula C11H13F2NO3S2 and a molecular weight of 309.36 g/mol. Its IUPAC name is 1,1-difluoro-N-[[5-(4-hydroxybut-1-ynyl)thiophen-3-yl]methyl]-N-methylmethanesulfonamide.

Molecular Properties

Compound Name1,1-difluoro-N-[[5-(4-hydroxybut-1-ynyl)thiophen-3-yl]methyl]-N-methylmethanesulfonamide
PubChem CID54986917
Molecular FormulaC11H13F2NO3S2
Molecular Weight309.36 g/mol
Exact Mass309.03
IUPAC Name1,1-difluoro-N-[[5-(4-hydroxybut-1-ynyl)thiophen-3-yl]methyl]-N-methylmethanesulfonamide
SMILESCN(Cc1csc(C#CCCO)c1)S(=O)(=O)C(F)F
InChIInChI=1S/C11H13F2NO3S2/c1-14(19(16,17)11(12)13)7-9-6-10(18-8-9)4-2-3-5-15/h6,8,11,15H,3,5,7H2,1H3
InChIKeyDATXFXBKYQDMTA-UHFFFAOYSA-N
XLogP1.47
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.36
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-N-[[5-(4-hydroxybut-1-ynyl)thiophen-3-yl]methyl]-N-methylmethanesulfonamide?
The IUPAC name of 1,1-difluoro-N-[[5-(4-hydroxybut-1-ynyl)thiophen-3-yl]methyl]-N-methylmethanesulfonamide (CID 54986917) is 1,1-difluoro-N-[[5-(4-hydroxybut-1-ynyl)thiophen-3-yl]methyl]-N-methylmethanesulfonamide.
What is the SMILES notation for 1,1-difluoro-N-[[5-(4-hydroxybut-1-ynyl)thiophen-3-yl]methyl]-N-methylmethanesulfonamide?
The canonical SMILES for 1,1-difluoro-N-[[5-(4-hydroxybut-1-ynyl)thiophen-3-yl]methyl]-N-methylmethanesulfonamide is CN(Cc1csc(C#CCCO)c1)S(=O)(=O)C(F)F.
What is the InChIKey of 1,1-difluoro-N-[[5-(4-hydroxybut-1-ynyl)thiophen-3-yl]methyl]-N-methylmethanesulfonamide?
The InChIKey is DATXFXBKYQDMTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F2NO3S2/c1-14(19(16,17)11(12)13)7-9-6-10(18-8-9)4-2-3-5-15/h6,8,11,15H,3,5,7H2,1H3.
What are the key properties of 1,1-difluoro-N-[[5-(4-hydroxybut-1-ynyl)thiophen-3-yl]methyl]-N-methylmethanesulfonamide?
1,1-difluoro-N-[[5-(4-hydroxybut-1-ynyl)thiophen-3-yl]methyl]-N-methylmethanesulfonamide has a molecular weight of 309.36 g/mol, XLogP of 1.47, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-N-[[5-(4-hydroxybut-1-ynyl)thiophen-3-yl]methyl]-N-methylmethanesulfonamide is sourced from PubChem (CID 54986917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).