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

C18H17NO4S3 — CID 130345035

IUPAC[5-(3-methylsulfonyl-5-phenylphenyl)sulfonylthiophen-2-yl]methanamine
SMILESCS(=O)(=O)c1cc(-c2ccccc2)cc(S(=O)(=O)c2ccc(CN)s2)c1
InChIInChI=1S/C18H17NO4S3/c1-25(20,21)16-9-14(13-5-3-2-4-6-13)10-17(11-16)26(22,23)18-8-7-15(12-19)24-18/h2-11H,12,19H2,1H3
InChIKeyADIBEGOVRYXDOX-UHFFFAOYSA-N
MW407.54 g/mol
LogP3.11
Rot. Bonds5

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

[5-(3-methylsulfonyl-5-phenylphenyl)sulfonylthiophen-2-yl]methanamine (PubChem CID 130345035) has the molecular formula C18H17NO4S3 and a molecular weight of 407.54 g/mol. Its IUPAC name is [5-(3-methylsulfonyl-5-phenylphenyl)sulfonylthiophen-2-yl]methanamine.

Molecular Properties

Compound Name[5-(3-methylsulfonyl-5-phenylphenyl)sulfonylthiophen-2-yl]methanamine
PubChem CID130345035
Molecular FormulaC18H17NO4S3
Molecular Weight407.54 g/mol
Exact Mass407.03
IUPAC Name[5-(3-methylsulfonyl-5-phenylphenyl)sulfonylthiophen-2-yl]methanamine
SMILESCS(=O)(=O)c1cc(-c2ccccc2)cc(S(=O)(=O)c2ccc(CN)s2)c1
InChIInChI=1S/C18H17NO4S3/c1-25(20,21)16-9-14(13-5-3-2-4-6-13)10-17(11-16)26(22,23)18-8-7-15(12-19)24-18/h2-11H,12,19H2,1H3
InChIKeyADIBEGOVRYXDOX-UHFFFAOYSA-N
XLogP3.11
TPSA94.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.54
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [5-(3-methylsulfonyl-5-phenylphenyl)sulfonylthiophen-2-yl]methanamine?
The IUPAC name of [5-(3-methylsulfonyl-5-phenylphenyl)sulfonylthiophen-2-yl]methanamine (CID 130345035) is [5-(3-methylsulfonyl-5-phenylphenyl)sulfonylthiophen-2-yl]methanamine.
What is the SMILES notation for [5-(3-methylsulfonyl-5-phenylphenyl)sulfonylthiophen-2-yl]methanamine?
The canonical SMILES for [5-(3-methylsulfonyl-5-phenylphenyl)sulfonylthiophen-2-yl]methanamine is CS(=O)(=O)c1cc(-c2ccccc2)cc(S(=O)(=O)c2ccc(CN)s2)c1.
What is the InChIKey of [5-(3-methylsulfonyl-5-phenylphenyl)sulfonylthiophen-2-yl]methanamine?
The InChIKey is ADIBEGOVRYXDOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO4S3/c1-25(20,21)16-9-14(13-5-3-2-4-6-13)10-17(11-16)26(22,23)18-8-7-15(12-19)24-18/h2-11H,12,19H2,1H3.
What are the key properties of [5-(3-methylsulfonyl-5-phenylphenyl)sulfonylthiophen-2-yl]methanamine?
[5-(3-methylsulfonyl-5-phenylphenyl)sulfonylthiophen-2-yl]methanamine has a molecular weight of 407.54 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3-methylsulfonyl-5-phenylphenyl)sulfonylthiophen-2-yl]methanamine is sourced from PubChem (CID 130345035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).