N-[[5-(benzenesulfonyl)-4-(2-fluorophenyl)thiophen-2-yl]methyl]ethanamine;hydrochloride

C19H19ClFNO2S2 — CID 68926403

IUPACN-[[5-(benzenesulfonyl)-4-(2-fluorophenyl)thiophen-2-yl]methyl]ethanamine;hydrochloride
SMILESCCNCc1cc(-c2ccccc2F)c(S(=O)(=O)c2ccccc2)s1.Cl
InChIInChI=1S/C19H18FNO2S2.ClH/c1-2-21-13-14-12-17(16-10-6-7-11-18(16)20)19(24-14)25(22,23)15-8-4-3-5-9-15;/h3-12,21H,2,13H2,1H3;1H
InChIKeyZLNMELFKMGZYRX-UHFFFAOYSA-N
MW411.95 g/mol
LogP4.92
Rot. Bonds6

About N-[[5-(benzenesulfonyl)-4-(2-fluorophenyl)thiophen-2-yl]methyl]ethanamine;hydrochloride

N-[[5-(benzenesulfonyl)-4-(2-fluorophenyl)thiophen-2-yl]methyl]ethanamine;hydrochloride (PubChem CID 68926403) has the molecular formula C19H19ClFNO2S2 and a molecular weight of 411.95 g/mol. Its IUPAC name is N-[[5-(benzenesulfonyl)-4-(2-fluorophenyl)thiophen-2-yl]methyl]ethanamine;hydrochloride.

Molecular Properties

Compound NameN-[[5-(benzenesulfonyl)-4-(2-fluorophenyl)thiophen-2-yl]methyl]ethanamine;hydrochloride
PubChem CID68926403
Molecular FormulaC19H19ClFNO2S2
Molecular Weight411.95 g/mol
Exact Mass411.05
IUPAC NameN-[[5-(benzenesulfonyl)-4-(2-fluorophenyl)thiophen-2-yl]methyl]ethanamine;hydrochloride
SMILESCCNCc1cc(-c2ccccc2F)c(S(=O)(=O)c2ccccc2)s1.Cl
InChIInChI=1S/C19H18FNO2S2.ClH/c1-2-21-13-14-12-17(16-10-6-7-11-18(16)20)19(24-14)25(22,23)15-8-4-3-5-9-15;/h3-12,21H,2,13H2,1H3;1H
InChIKeyZLNMELFKMGZYRX-UHFFFAOYSA-N
XLogP4.92
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.95
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(benzenesulfonyl)-4-(2-fluorophenyl)thiophen-2-yl]methyl]ethanamine;hydrochloride?
The IUPAC name of N-[[5-(benzenesulfonyl)-4-(2-fluorophenyl)thiophen-2-yl]methyl]ethanamine;hydrochloride (CID 68926403) is N-[[5-(benzenesulfonyl)-4-(2-fluorophenyl)thiophen-2-yl]methyl]ethanamine;hydrochloride.
What is the SMILES notation for N-[[5-(benzenesulfonyl)-4-(2-fluorophenyl)thiophen-2-yl]methyl]ethanamine;hydrochloride?
The canonical SMILES for N-[[5-(benzenesulfonyl)-4-(2-fluorophenyl)thiophen-2-yl]methyl]ethanamine;hydrochloride is CCNCc1cc(-c2ccccc2F)c(S(=O)(=O)c2ccccc2)s1.Cl.
What is the InChIKey of N-[[5-(benzenesulfonyl)-4-(2-fluorophenyl)thiophen-2-yl]methyl]ethanamine;hydrochloride?
The InChIKey is ZLNMELFKMGZYRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FNO2S2.ClH/c1-2-21-13-14-12-17(16-10-6-7-11-18(16)20)19(24-14)25(22,23)15-8-4-3-5-9-15;/h3-12,21H,2,13H2,1H3;1H.
What are the key properties of N-[[5-(benzenesulfonyl)-4-(2-fluorophenyl)thiophen-2-yl]methyl]ethanamine;hydrochloride?
N-[[5-(benzenesulfonyl)-4-(2-fluorophenyl)thiophen-2-yl]methyl]ethanamine;hydrochloride has a molecular weight of 411.95 g/mol, XLogP of 4.92, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(benzenesulfonyl)-4-(2-fluorophenyl)thiophen-2-yl]methyl]ethanamine;hydrochloride is sourced from PubChem (CID 68926403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).