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

C11H13F2NO3S2 — CID 54984374

IUPAC1,1-difluoro-N-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-N-methylmethanesulfonamide
SMILESCN(Cc1cc(C#CCCO)cs1)S(=O)(=O)C(F)F
InChIInChI=1S/C11H13F2NO3S2/c1-14(19(16,17)11(12)13)7-10-6-9(8-18-10)4-2-3-5-15/h6,8,11,15H,3,5,7H2,1H3
InChIKeyFHJWJMHYONMISZ-UHFFFAOYSA-N
MW309.36 g/mol
LogP1.47
Rot. Bonds5

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

1,1-difluoro-N-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-N-methylmethanesulfonamide (PubChem CID 54984374) has the molecular formula C11H13F2NO3S2 and a molecular weight of 309.36 g/mol. Its IUPAC name is 1,1-difluoro-N-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-N-methylmethanesulfonamide.

Molecular Properties

Compound Name1,1-difluoro-N-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-N-methylmethanesulfonamide
PubChem CID54984374
Molecular FormulaC11H13F2NO3S2
Molecular Weight309.36 g/mol
Exact Mass309.03
IUPAC Name1,1-difluoro-N-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-N-methylmethanesulfonamide
SMILESCN(Cc1cc(C#CCCO)cs1)S(=O)(=O)C(F)F
InChIInChI=1S/C11H13F2NO3S2/c1-14(19(16,17)11(12)13)7-10-6-9(8-18-10)4-2-3-5-15/h6,8,11,15H,3,5,7H2,1H3
InChIKeyFHJWJMHYONMISZ-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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Related Compounds

CID 54984274
CID 54984274
CID 54984278
CID 54984278
CID 54984468
CID 54984468
CID 54986572
CID 54986572
CID 54986626
CID 54986626
CID 54986917
CID 54986917
CID 54986965
CID 54986965
CID 61565690
CID 61565690
CID 61568973
CID 61568973
CID 61726166
CID 61726166
CID 61726167
CID 61726167
CID 61729123
CID 61729123

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-N-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-N-methylmethanesulfonamide?
The IUPAC name of 1,1-difluoro-N-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-N-methylmethanesulfonamide (CID 54984374) is 1,1-difluoro-N-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-N-methylmethanesulfonamide.
What is the SMILES notation for 1,1-difluoro-N-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-N-methylmethanesulfonamide?
The canonical SMILES for 1,1-difluoro-N-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-N-methylmethanesulfonamide is CN(Cc1cc(C#CCCO)cs1)S(=O)(=O)C(F)F.
What is the InChIKey of 1,1-difluoro-N-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-N-methylmethanesulfonamide?
The InChIKey is FHJWJMHYONMISZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F2NO3S2/c1-14(19(16,17)11(12)13)7-10-6-9(8-18-10)4-2-3-5-15/h6,8,11,15H,3,5,7H2,1H3.
What are the key properties of 1,1-difluoro-N-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-N-methylmethanesulfonamide?
1,1-difluoro-N-[[4-(4-hydroxybut-1-ynyl)thiophen-2-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-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-N-methylmethanesulfonamide is sourced from PubChem (CID 54984374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).