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

C18H16FNO4S3 — CID 130345184

IUPAC[5-[3-(4-fluorophenyl)-5-methylsulfonylphenyl]sulfonylthiophen-2-yl]methanamine
SMILESCS(=O)(=O)c1cc(-c2ccc(F)cc2)cc(S(=O)(=O)c2ccc(CN)s2)c1
InChIInChI=1S/C18H16FNO4S3/c1-26(21,22)16-8-13(12-2-4-14(19)5-3-12)9-17(10-16)27(23,24)18-7-6-15(11-20)25-18/h2-10H,11,20H2,1H3
InChIKeyCMERDWBVNJGHQN-UHFFFAOYSA-N
MW425.53 g/mol
LogP3.25
Rot. Bonds5

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

[5-[3-(4-fluorophenyl)-5-methylsulfonylphenyl]sulfonylthiophen-2-yl]methanamine (PubChem CID 130345184) has the molecular formula C18H16FNO4S3 and a molecular weight of 425.53 g/mol. Its IUPAC name is [5-[3-(4-fluorophenyl)-5-methylsulfonylphenyl]sulfonylthiophen-2-yl]methanamine.

Molecular Properties

Compound Name[5-[3-(4-fluorophenyl)-5-methylsulfonylphenyl]sulfonylthiophen-2-yl]methanamine
PubChem CID130345184
Molecular FormulaC18H16FNO4S3
Molecular Weight425.53 g/mol
Exact Mass425.02
IUPAC Name[5-[3-(4-fluorophenyl)-5-methylsulfonylphenyl]sulfonylthiophen-2-yl]methanamine
SMILESCS(=O)(=O)c1cc(-c2ccc(F)cc2)cc(S(=O)(=O)c2ccc(CN)s2)c1
InChIInChI=1S/C18H16FNO4S3/c1-26(21,22)16-8-13(12-2-4-14(19)5-3-12)9-17(10-16)27(23,24)18-7-6-15(11-20)25-18/h2-10H,11,20H2,1H3
InChIKeyCMERDWBVNJGHQN-UHFFFAOYSA-N
XLogP3.25
TPSA94.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Cct365623
CID 130345035
N-isobutyl-N-[5-(3-methanesulfonyl-phenyl)-thiophen-2-ylmethyl]-C-phenyl-methanesulfonamide
CID 25234324
[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
1-[4-(benzenesulfonyl)-5-phenylthiophen-2-yl]-N-methylmethanamine
CID 118728087
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)-5-methylsulfonylphenyl]sulfonylthiophen-2-yl]methanamine?
The IUPAC name of [5-[3-(4-fluorophenyl)-5-methylsulfonylphenyl]sulfonylthiophen-2-yl]methanamine (CID 130345184) is [5-[3-(4-fluorophenyl)-5-methylsulfonylphenyl]sulfonylthiophen-2-yl]methanamine.
What is the SMILES notation for [5-[3-(4-fluorophenyl)-5-methylsulfonylphenyl]sulfonylthiophen-2-yl]methanamine?
The canonical SMILES for [5-[3-(4-fluorophenyl)-5-methylsulfonylphenyl]sulfonylthiophen-2-yl]methanamine is CS(=O)(=O)c1cc(-c2ccc(F)cc2)cc(S(=O)(=O)c2ccc(CN)s2)c1.
What is the InChIKey of [5-[3-(4-fluorophenyl)-5-methylsulfonylphenyl]sulfonylthiophen-2-yl]methanamine?
The InChIKey is CMERDWBVNJGHQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FNO4S3/c1-26(21,22)16-8-13(12-2-4-14(19)5-3-12)9-17(10-16)27(23,24)18-7-6-15(11-20)25-18/h2-10H,11,20H2,1H3.
What are the key properties of [5-[3-(4-fluorophenyl)-5-methylsulfonylphenyl]sulfonylthiophen-2-yl]methanamine?
[5-[3-(4-fluorophenyl)-5-methylsulfonylphenyl]sulfonylthiophen-2-yl]methanamine has a molecular weight of 425.53 g/mol, XLogP of 3.25, 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)-5-methylsulfonylphenyl]sulfonylthiophen-2-yl]methanamine is sourced from PubChem (CID 130345184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).