[3-fluoro-5-(3-methylsulfonyl-5-phenylphenyl)sulfonylthiophen-2-yl]methanamine

C18H16FNO4S3 — CID 130344958

IUPAC[3-fluoro-5-(3-methylsulfonyl-5-phenylphenyl)sulfonylthiophen-2-yl]methanamine
SMILESCS(=O)(=O)c1cc(-c2ccccc2)cc(S(=O)(=O)c2cc(F)c(CN)s2)c1
InChIInChI=1S/C18H16FNO4S3/c1-26(21,22)14-7-13(12-5-3-2-4-6-12)8-15(9-14)27(23,24)18-10-16(19)17(11-20)25-18/h2-10H,11,20H2,1H3
InChIKeyRISGJWHZGCNANC-UHFFFAOYSA-N
MW425.53 g/mol
LogP3.25
Rot. Bonds5

About [3-fluoro-5-(3-methylsulfonyl-5-phenylphenyl)sulfonylthiophen-2-yl]methanamine

[3-fluoro-5-(3-methylsulfonyl-5-phenylphenyl)sulfonylthiophen-2-yl]methanamine (PubChem CID 130344958) has the molecular formula C18H16FNO4S3 and a molecular weight of 425.53 g/mol. Its IUPAC name is [3-fluoro-5-(3-methylsulfonyl-5-phenylphenyl)sulfonylthiophen-2-yl]methanamine.

Molecular Properties

Compound Name[3-fluoro-5-(3-methylsulfonyl-5-phenylphenyl)sulfonylthiophen-2-yl]methanamine
PubChem CID130344958
Molecular FormulaC18H16FNO4S3
Molecular Weight425.53 g/mol
Exact Mass425.02
IUPAC Name[3-fluoro-5-(3-methylsulfonyl-5-phenylphenyl)sulfonylthiophen-2-yl]methanamine
SMILESCS(=O)(=O)c1cc(-c2ccccc2)cc(S(=O)(=O)c2cc(F)c(CN)s2)c1
InChIInChI=1S/C18H16FNO4S3/c1-26(21,22)14-7-13(12-5-3-2-4-6-12)8-15(9-14)27(23,24)18-10-16(19)17(11-20)25-18/h2-10H,11,20H2,1H3
InChIKeyRISGJWHZGCNANC-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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Frequently Asked Questions

What is the IUPAC name of [3-fluoro-5-(3-methylsulfonyl-5-phenylphenyl)sulfonylthiophen-2-yl]methanamine?
The IUPAC name of [3-fluoro-5-(3-methylsulfonyl-5-phenylphenyl)sulfonylthiophen-2-yl]methanamine (CID 130344958) is [3-fluoro-5-(3-methylsulfonyl-5-phenylphenyl)sulfonylthiophen-2-yl]methanamine.
What is the SMILES notation for [3-fluoro-5-(3-methylsulfonyl-5-phenylphenyl)sulfonylthiophen-2-yl]methanamine?
The canonical SMILES for [3-fluoro-5-(3-methylsulfonyl-5-phenylphenyl)sulfonylthiophen-2-yl]methanamine is CS(=O)(=O)c1cc(-c2ccccc2)cc(S(=O)(=O)c2cc(F)c(CN)s2)c1.
What is the InChIKey of [3-fluoro-5-(3-methylsulfonyl-5-phenylphenyl)sulfonylthiophen-2-yl]methanamine?
The InChIKey is RISGJWHZGCNANC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FNO4S3/c1-26(21,22)14-7-13(12-5-3-2-4-6-12)8-15(9-14)27(23,24)18-10-16(19)17(11-20)25-18/h2-10H,11,20H2,1H3.
What are the key properties of [3-fluoro-5-(3-methylsulfonyl-5-phenylphenyl)sulfonylthiophen-2-yl]methanamine?
[3-fluoro-5-(3-methylsulfonyl-5-phenylphenyl)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 [3-fluoro-5-(3-methylsulfonyl-5-phenylphenyl)sulfonylthiophen-2-yl]methanamine is sourced from PubChem (CID 130344958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).