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

C10H12F2N2O2S2 — CID 54986965

IUPACN-[[5-(3-aminoprop-1-ynyl)thiophen-3-yl]methyl]-1,1-difluoro-N-methylmethanesulfonamide
SMILESCN(Cc1csc(C#CCN)c1)S(=O)(=O)C(F)F
InChIInChI=1S/C10H12F2N2O2S2/c1-14(18(15,16)10(11)12)6-8-5-9(17-7-8)3-2-4-13/h5,7,10H,4,6,13H2,1H3
InChIKeyXTLVICQESUGVRX-UHFFFAOYSA-N
MW294.35 g/mol
LogP1.04
Rot. Bonds4

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

N-[[5-(3-aminoprop-1-ynyl)thiophen-3-yl]methyl]-1,1-difluoro-N-methylmethanesulfonamide (PubChem CID 54986965) has the molecular formula C10H12F2N2O2S2 and a molecular weight of 294.35 g/mol. Its IUPAC name is N-[[5-(3-aminoprop-1-ynyl)thiophen-3-yl]methyl]-1,1-difluoro-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[[5-(3-aminoprop-1-ynyl)thiophen-3-yl]methyl]-1,1-difluoro-N-methylmethanesulfonamide
PubChem CID54986965
Molecular FormulaC10H12F2N2O2S2
Molecular Weight294.35 g/mol
Exact Mass294.03
IUPAC NameN-[[5-(3-aminoprop-1-ynyl)thiophen-3-yl]methyl]-1,1-difluoro-N-methylmethanesulfonamide
SMILESCN(Cc1csc(C#CCN)c1)S(=O)(=O)C(F)F
InChIInChI=1S/C10H12F2N2O2S2/c1-14(18(15,16)10(11)12)6-8-5-9(17-7-8)3-2-4-13/h5,7,10H,4,6,13H2,1H3
InChIKeyXTLVICQESUGVRX-UHFFFAOYSA-N
XLogP1.04
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 51.04
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 N-[[5-(3-aminoprop-1-ynyl)thiophen-3-yl]methyl]-1,1-difluoro-N-methylmethanesulfonamide?
The IUPAC name of N-[[5-(3-aminoprop-1-ynyl)thiophen-3-yl]methyl]-1,1-difluoro-N-methylmethanesulfonamide (CID 54986965) is N-[[5-(3-aminoprop-1-ynyl)thiophen-3-yl]methyl]-1,1-difluoro-N-methylmethanesulfonamide.
What is the SMILES notation for N-[[5-(3-aminoprop-1-ynyl)thiophen-3-yl]methyl]-1,1-difluoro-N-methylmethanesulfonamide?
The canonical SMILES for N-[[5-(3-aminoprop-1-ynyl)thiophen-3-yl]methyl]-1,1-difluoro-N-methylmethanesulfonamide is CN(Cc1csc(C#CCN)c1)S(=O)(=O)C(F)F.
What is the InChIKey of N-[[5-(3-aminoprop-1-ynyl)thiophen-3-yl]methyl]-1,1-difluoro-N-methylmethanesulfonamide?
The InChIKey is XTLVICQESUGVRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F2N2O2S2/c1-14(18(15,16)10(11)12)6-8-5-9(17-7-8)3-2-4-13/h5,7,10H,4,6,13H2,1H3.
What are the key properties of N-[[5-(3-aminoprop-1-ynyl)thiophen-3-yl]methyl]-1,1-difluoro-N-methylmethanesulfonamide?
N-[[5-(3-aminoprop-1-ynyl)thiophen-3-yl]methyl]-1,1-difluoro-N-methylmethanesulfonamide has a molecular weight of 294.35 g/mol, XLogP of 1.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(3-aminoprop-1-ynyl)thiophen-3-yl]methyl]-1,1-difluoro-N-methylmethanesulfonamide is sourced from PubChem (CID 54986965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).