[5-(5-methylsulfonyl-2-phenylphenyl)sulfonyl-1,3-thiazol-2-yl]methanamine

C17H16N2O4S3 — CID 130344990

IUPAC[5-(5-methylsulfonyl-2-phenylphenyl)sulfonyl-1,3-thiazol-2-yl]methanamine
SMILESCS(=O)(=O)c1ccc(-c2ccccc2)c(S(=O)(=O)c2cnc(CN)s2)c1
InChIInChI=1S/C17H16N2O4S3/c1-25(20,21)13-7-8-14(12-5-3-2-4-6-12)15(9-13)26(22,23)17-11-19-16(10-18)24-17/h2-9,11H,10,18H2,1H3
InChIKeyYXFLJCQBYGNAJB-UHFFFAOYSA-N
MW408.53 g/mol
LogP2.51
Rot. Bonds5

About [5-(5-methylsulfonyl-2-phenylphenyl)sulfonyl-1,3-thiazol-2-yl]methanamine

[5-(5-methylsulfonyl-2-phenylphenyl)sulfonyl-1,3-thiazol-2-yl]methanamine (PubChem CID 130344990) has the molecular formula C17H16N2O4S3 and a molecular weight of 408.53 g/mol. Its IUPAC name is [5-(5-methylsulfonyl-2-phenylphenyl)sulfonyl-1,3-thiazol-2-yl]methanamine.

Molecular Properties

Compound Name[5-(5-methylsulfonyl-2-phenylphenyl)sulfonyl-1,3-thiazol-2-yl]methanamine
PubChem CID130344990
Molecular FormulaC17H16N2O4S3
Molecular Weight408.53 g/mol
Exact Mass408.03
IUPAC Name[5-(5-methylsulfonyl-2-phenylphenyl)sulfonyl-1,3-thiazol-2-yl]methanamine
SMILESCS(=O)(=O)c1ccc(-c2ccccc2)c(S(=O)(=O)c2cnc(CN)s2)c1
InChIInChI=1S/C17H16N2O4S3/c1-25(20,21)13-7-8-14(12-5-3-2-4-6-12)15(9-13)26(22,23)17-11-19-16(10-18)24-17/h2-9,11H,10,18H2,1H3
InChIKeyYXFLJCQBYGNAJB-UHFFFAOYSA-N
XLogP2.51
TPSA107.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.53
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [5-(5-methylsulfonyl-2-phenylphenyl)sulfonyl-1,3-thiazol-2-yl]methanamine?
The IUPAC name of [5-(5-methylsulfonyl-2-phenylphenyl)sulfonyl-1,3-thiazol-2-yl]methanamine (CID 130344990) is [5-(5-methylsulfonyl-2-phenylphenyl)sulfonyl-1,3-thiazol-2-yl]methanamine.
What is the SMILES notation for [5-(5-methylsulfonyl-2-phenylphenyl)sulfonyl-1,3-thiazol-2-yl]methanamine?
The canonical SMILES for [5-(5-methylsulfonyl-2-phenylphenyl)sulfonyl-1,3-thiazol-2-yl]methanamine is CS(=O)(=O)c1ccc(-c2ccccc2)c(S(=O)(=O)c2cnc(CN)s2)c1.
What is the InChIKey of [5-(5-methylsulfonyl-2-phenylphenyl)sulfonyl-1,3-thiazol-2-yl]methanamine?
The InChIKey is YXFLJCQBYGNAJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O4S3/c1-25(20,21)13-7-8-14(12-5-3-2-4-6-12)15(9-13)26(22,23)17-11-19-16(10-18)24-17/h2-9,11H,10,18H2,1H3.
What are the key properties of [5-(5-methylsulfonyl-2-phenylphenyl)sulfonyl-1,3-thiazol-2-yl]methanamine?
[5-(5-methylsulfonyl-2-phenylphenyl)sulfonyl-1,3-thiazol-2-yl]methanamine has a molecular weight of 408.53 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(5-methylsulfonyl-2-phenylphenyl)sulfonyl-1,3-thiazol-2-yl]methanamine is sourced from PubChem (CID 130344990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).