[5-[3-(4-fluorophenyl)-4-methylsulfonylphenyl]sulfonylthiophen-2-yl]methanamine;hydrochloride

C18H17ClFNO4S3 — CID 130345251

IUPAC[5-[3-(4-fluorophenyl)-4-methylsulfonylphenyl]sulfonylthiophen-2-yl]methanamine;hydrochloride
SMILESCS(=O)(=O)c1ccc(S(=O)(=O)c2ccc(CN)s2)cc1-c1ccc(F)cc1.Cl
InChIInChI=1S/C18H16FNO4S3.ClH/c1-26(21,22)17-8-7-15(10-16(17)12-2-4-13(19)5-3-12)27(23,24)18-9-6-14(11-20)25-18;/h2-10H,11,20H2,1H3;1H
InChIKeyIUDVHIMZNOURCB-UHFFFAOYSA-N
MW461.99 g/mol
LogP3.67
Rot. Bonds5

About [5-[3-(4-fluorophenyl)-4-methylsulfonylphenyl]sulfonylthiophen-2-yl]methanamine;hydrochloride

[5-[3-(4-fluorophenyl)-4-methylsulfonylphenyl]sulfonylthiophen-2-yl]methanamine;hydrochloride (PubChem CID 130345251) has the molecular formula C18H17ClFNO4S3 and a molecular weight of 461.99 g/mol. Its IUPAC name is [5-[3-(4-fluorophenyl)-4-methylsulfonylphenyl]sulfonylthiophen-2-yl]methanamine;hydrochloride.

Molecular Properties

Compound Name[5-[3-(4-fluorophenyl)-4-methylsulfonylphenyl]sulfonylthiophen-2-yl]methanamine;hydrochloride
PubChem CID130345251
Molecular FormulaC18H17ClFNO4S3
Molecular Weight461.99 g/mol
Exact Mass461.00
IUPAC Name[5-[3-(4-fluorophenyl)-4-methylsulfonylphenyl]sulfonylthiophen-2-yl]methanamine;hydrochloride
SMILESCS(=O)(=O)c1ccc(S(=O)(=O)c2ccc(CN)s2)cc1-c1ccc(F)cc1.Cl
InChIInChI=1S/C18H16FNO4S3.ClH/c1-26(21,22)17-8-7-15(10-16(17)12-2-4-13(19)5-3-12)27(23,24)18-9-6-14(11-20)25-18;/h2-10H,11,20H2,1H3;1H
InChIKeyIUDVHIMZNOURCB-UHFFFAOYSA-N
XLogP3.67
TPSA94.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.99
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Cct365623
CID 130345035
[3-Fluoro-5-(3-methylsulfonyl-5-phenylphenyl)sulfonylthiophen-2-yl]methanamine
CID 130344958
[5-[3-(4-Methylphenyl)-4-methylsulfonylphenyl]sulfonylthiophen-2-yl]methanamine;hydrochloride
CID 130345158
[5-[3-(4-Methylphenyl)-4-methylsulfonylphenyl]sulfonylthiophen-2-yl]methanamine
CID 130345159
[5-[3-(4-Methylphenyl)-5-methylsulfonylphenyl]sulfonylthiophen-2-yl]methanamine
CID 130345200
US10807974, Example 80
CID 130358062
4-fluoro-3-methyl-N-(2-(thiophen-2-yl)-2-tosylethyl)benzenesulfonamide
CID 16032975
1-[5-(benzenesulfonyl)-4-phenylthiophen-2-yl]-N-methylmethanamine
CID 118728086
N-(1-benzothiophen-3-ylmethyl)-4-fluorobenzenesulfonamide
CID 2826148
US10807974, Example 7
CID 130345192
US10807974, Example 61
CID 130345284
[3-Chloro-5-(3-methylsulfonyl-5-phenylphenyl)sulfonylthiophen-2-yl]methanamine
CID 130358093

Frequently Asked Questions

What is the IUPAC name of [5-[3-(4-fluorophenyl)-4-methylsulfonylphenyl]sulfonylthiophen-2-yl]methanamine;hydrochloride?
The IUPAC name of [5-[3-(4-fluorophenyl)-4-methylsulfonylphenyl]sulfonylthiophen-2-yl]methanamine;hydrochloride (CID 130345251) is [5-[3-(4-fluorophenyl)-4-methylsulfonylphenyl]sulfonylthiophen-2-yl]methanamine;hydrochloride.
What is the SMILES notation for [5-[3-(4-fluorophenyl)-4-methylsulfonylphenyl]sulfonylthiophen-2-yl]methanamine;hydrochloride?
The canonical SMILES for [5-[3-(4-fluorophenyl)-4-methylsulfonylphenyl]sulfonylthiophen-2-yl]methanamine;hydrochloride is CS(=O)(=O)c1ccc(S(=O)(=O)c2ccc(CN)s2)cc1-c1ccc(F)cc1.Cl.
What is the InChIKey of [5-[3-(4-fluorophenyl)-4-methylsulfonylphenyl]sulfonylthiophen-2-yl]methanamine;hydrochloride?
The InChIKey is IUDVHIMZNOURCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FNO4S3.ClH/c1-26(21,22)17-8-7-15(10-16(17)12-2-4-13(19)5-3-12)27(23,24)18-9-6-14(11-20)25-18;/h2-10H,11,20H2,1H3;1H.
What are the key properties of [5-[3-(4-fluorophenyl)-4-methylsulfonylphenyl]sulfonylthiophen-2-yl]methanamine;hydrochloride?
[5-[3-(4-fluorophenyl)-4-methylsulfonylphenyl]sulfonylthiophen-2-yl]methanamine;hydrochloride has a molecular weight of 461.99 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[3-(4-fluorophenyl)-4-methylsulfonylphenyl]sulfonylthiophen-2-yl]methanamine;hydrochloride is sourced from PubChem (CID 130345251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).