1,1-difluoro-N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-N-methylmethanesulfonamide

C10H11F2NO3S2 — CID 54984278

IUPAC1,1-difluoro-N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-N-methylmethanesulfonamide
SMILESCN(Cc1cc(C#CCO)cs1)S(=O)(=O)C(F)F
InChIInChI=1S/C10H11F2NO3S2/c1-13(18(15,16)10(11)12)6-9-5-8(7-17-9)3-2-4-14/h5,7,10,14H,4,6H2,1H3
InChIKeyWBTVEUSLZZKWHF-UHFFFAOYSA-N
MW295.33 g/mol
LogP1.08
Rot. Bonds4

About 1,1-difluoro-N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-N-methylmethanesulfonamide

1,1-difluoro-N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-N-methylmethanesulfonamide (PubChem CID 54984278) has the molecular formula C10H11F2NO3S2 and a molecular weight of 295.33 g/mol. Its IUPAC name is 1,1-difluoro-N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-N-methylmethanesulfonamide.

Molecular Properties

Compound Name1,1-difluoro-N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-N-methylmethanesulfonamide
PubChem CID54984278
Molecular FormulaC10H11F2NO3S2
Molecular Weight295.33 g/mol
Exact Mass295.01
IUPAC Name1,1-difluoro-N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-N-methylmethanesulfonamide
SMILESCN(Cc1cc(C#CCO)cs1)S(=O)(=O)C(F)F
InChIInChI=1S/C10H11F2NO3S2/c1-13(18(15,16)10(11)12)6-9-5-8(7-17-9)3-2-4-14/h5,7,10,14H,4,6H2,1H3
InChIKeyWBTVEUSLZZKWHF-UHFFFAOYSA-N
XLogP1.08
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.33
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-1,1-difluoro-N-methylmethanesulfonamide
CID 54984274
1,1-difluoro-N-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-N-methylmethanesulfonamide
CID 54984374
3,3,3-trifluoro-N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-N-methylpropanamide
CID 54984468
3,3,3-trifluoro-N-[[5-(3-hydroxyprop-1-ynyl)thiophen-3-yl]methyl]-N-methylpropanamide
CID 54986572
1,1-difluoro-N-[[5-(3-hydroxyprop-1-ynyl)thiophen-3-yl]methyl]-N-methylmethanesulfonamide
CID 54986626
1,1-difluoro-N-[[5-(4-hydroxybut-1-ynyl)thiophen-3-yl]methyl]-N-methylmethanesulfonamide
CID 54986917
N-[[5-(3-aminoprop-1-ynyl)thiophen-3-yl]methyl]-1,1-difluoro-N-methylmethanesulfonamide
CID 54986965
3,3,3-trifluoro-N-[[5-(4-hydroxybut-1-ynyl)thiophen-3-yl]methyl]-N-methylpropanamide
CID 61565690
3,3,3-trifluoro-N-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-N-methylpropanamide
CID 61568973
3-[2-[[Methyl(2,2,2-trifluoroethyl)amino]methyl]thiophen-3-yl]prop-2-yn-1-ol
CID 61726166
4-[2-[[Methyl(2,2,2-trifluoroethyl)amino]methyl]thiophen-3-yl]but-3-yn-1-ol
CID 61726167
3-[2-[[Ethyl(2,2,2-trifluoroethyl)amino]methyl]thiophen-3-yl]prop-2-yn-1-ol
CID 61729123

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-N-methylmethanesulfonamide?
The IUPAC name of 1,1-difluoro-N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-N-methylmethanesulfonamide (CID 54984278) is 1,1-difluoro-N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-N-methylmethanesulfonamide.
What is the SMILES notation for 1,1-difluoro-N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-N-methylmethanesulfonamide?
The canonical SMILES for 1,1-difluoro-N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-N-methylmethanesulfonamide is CN(Cc1cc(C#CCO)cs1)S(=O)(=O)C(F)F.
What is the InChIKey of 1,1-difluoro-N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-N-methylmethanesulfonamide?
The InChIKey is WBTVEUSLZZKWHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F2NO3S2/c1-13(18(15,16)10(11)12)6-9-5-8(7-17-9)3-2-4-14/h5,7,10,14H,4,6H2,1H3.
What are the key properties of 1,1-difluoro-N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-N-methylmethanesulfonamide?
1,1-difluoro-N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-N-methylmethanesulfonamide has a molecular weight of 295.33 g/mol, XLogP of 1.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-N-methylmethanesulfonamide is sourced from PubChem (CID 54984278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).