[(2S)-2-(4-fluorophenyl)sulfonyl-2-thiophen-2-ylethyl]azanium

C12H13FNO2S2+ — CID 9079080

IUPAC[(2S)-2-(4-fluorophenyl)sulfonyl-2-thiophen-2-ylethyl]azanium
SMILES[NH3+]C[C@@H](c1cccs1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C12H12FNO2S2/c13-9-3-5-10(6-4-9)18(15,16)12(8-14)11-2-1-7-17-11/h1-7,12H,8,14H2/p+1/t12-/m0/s1
InChIKeyIVBBEEXDNGKOBP-LBPRGKRZSA-O
MW286.37 g/mol
LogP1.64
Rot. Bonds4

About [(2S)-2-(4-fluorophenyl)sulfonyl-2-thiophen-2-ylethyl]azanium

[(2S)-2-(4-fluorophenyl)sulfonyl-2-thiophen-2-ylethyl]azanium (PubChem CID 9079080) has the molecular formula C12H13FNO2S2+ and a molecular weight of 286.37 g/mol. Its IUPAC name is [(2S)-2-(4-fluorophenyl)sulfonyl-2-thiophen-2-ylethyl]azanium.

Molecular Properties

Compound Name[(2S)-2-(4-fluorophenyl)sulfonyl-2-thiophen-2-ylethyl]azanium
PubChem CID9079080
Molecular FormulaC12H13FNO2S2+
Molecular Weight286.37 g/mol
Exact Mass286.04
IUPAC Name[(2S)-2-(4-fluorophenyl)sulfonyl-2-thiophen-2-ylethyl]azanium
SMILES[NH3+]C[C@@H](c1cccs1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C12H12FNO2S2/c13-9-3-5-10(6-4-9)18(15,16)12(8-14)11-2-1-7-17-11/h1-7,12H,8,14H2/p+1/t12-/m0/s1
InChIKeyIVBBEEXDNGKOBP-LBPRGKRZSA-O
XLogP1.64
TPSA61.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(2R)-2-(4-chlorophenyl)sulfonyl-2-thiophen-2-ylethyl]azanium
CID 9079056
4-fluoro-N-[2-(4-fluorophenyl)sulfonyl-2-thiophen-2-ylethyl]benzamide
CID 22584082
4-fluoro-N-[2-(4-methylphenyl)sulfonyl-2-thiophen-2-ylethyl]benzenesulfonamide
CID 16829644
N-[2-(4-chlorophenyl)sulfonyl-2-thiophen-2-ylethyl]-4-fluorobenzenesulfonamide
CID 16829653
[(2R)-2-(4-fluorophenyl)sulfonyl-2-phenylethyl]azanium
CID 9161761
N-[(2S)-2-(4-fluorophenyl)sulfonyl-2-thiophen-2-ylethyl]benzamide
CID 7279927
(3S)-3-(benzenesulfonyl)-1-(4-fluorophenyl)-3-thiophen-2-ylpropan-1-one
CID 1129019
2,6-difluoro-N-[(2R)-2-(4-fluorophenyl)sulfonyl-2-thiophen-2-ylethyl]benzamide
CID 27545836
N-[2-(4-fluorophenyl)sulfonyl-2-thiophen-2-ylethyl]-3,3-dimethylbutanamide
CID 22584092
N-[(2S)-2-(4-fluorophenyl)sulfonyl-2-thiophen-2-ylethyl]-2,4,6-trimethylbenzenesulfonamide
CID 41193669
4-fluoro-N-[(2S)-2-(4-methylphenyl)sulfonyl-2-thiophen-2-ylethyl]benzamide
CID 7268526
ethyl 2-[[(2R)-2-(4-fluorophenyl)sulfonyl-2-thiophen-2-ylethyl]amino]-2-oxoacetate
CID 7279848

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(4-fluorophenyl)sulfonyl-2-thiophen-2-ylethyl]azanium?
The IUPAC name of [(2S)-2-(4-fluorophenyl)sulfonyl-2-thiophen-2-ylethyl]azanium (CID 9079080) is [(2S)-2-(4-fluorophenyl)sulfonyl-2-thiophen-2-ylethyl]azanium.
What is the SMILES notation for [(2S)-2-(4-fluorophenyl)sulfonyl-2-thiophen-2-ylethyl]azanium?
The canonical SMILES for [(2S)-2-(4-fluorophenyl)sulfonyl-2-thiophen-2-ylethyl]azanium is [NH3+]C[C@@H](c1cccs1)S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of [(2S)-2-(4-fluorophenyl)sulfonyl-2-thiophen-2-ylethyl]azanium?
The InChIKey is IVBBEEXDNGKOBP-LBPRGKRZSA-O. The full InChI is InChI=1S/C12H12FNO2S2/c13-9-3-5-10(6-4-9)18(15,16)12(8-14)11-2-1-7-17-11/h1-7,12H,8,14H2/p+1/t12-/m0/s1.
What are the key properties of [(2S)-2-(4-fluorophenyl)sulfonyl-2-thiophen-2-ylethyl]azanium?
[(2S)-2-(4-fluorophenyl)sulfonyl-2-thiophen-2-ylethyl]azanium has a molecular weight of 286.37 g/mol, XLogP of 1.64, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(4-fluorophenyl)sulfonyl-2-thiophen-2-ylethyl]azanium is sourced from PubChem (CID 9079080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).