[5-[3-(4-methylphenyl)-5-methylsulfonylphenyl]sulfonyl-1,3-thiazol-2-yl]methanamine

C18H18N2O4S3 — CID 130344977

IUPAC[5-[3-(4-methylphenyl)-5-methylsulfonylphenyl]sulfonyl-1,3-thiazol-2-yl]methanamine
SMILESCc1ccc(-c2cc(S(C)(=O)=O)cc(S(=O)(=O)c3cnc(CN)s3)c2)cc1
InChIInChI=1S/C18H18N2O4S3/c1-12-3-5-13(6-4-12)14-7-15(26(2,21)22)9-16(8-14)27(23,24)18-11-20-17(10-19)25-18/h3-9,11H,10,19H2,1-2H3
InChIKeyUNBAKKOHLRSDAN-UHFFFAOYSA-N
MW422.55 g/mol
LogP2.81
Rot. Bonds5

About [5-[3-(4-methylphenyl)-5-methylsulfonylphenyl]sulfonyl-1,3-thiazol-2-yl]methanamine

[5-[3-(4-methylphenyl)-5-methylsulfonylphenyl]sulfonyl-1,3-thiazol-2-yl]methanamine (PubChem CID 130344977) has the molecular formula C18H18N2O4S3 and a molecular weight of 422.55 g/mol. Its IUPAC name is [5-[3-(4-methylphenyl)-5-methylsulfonylphenyl]sulfonyl-1,3-thiazol-2-yl]methanamine.

Molecular Properties

Compound Name[5-[3-(4-methylphenyl)-5-methylsulfonylphenyl]sulfonyl-1,3-thiazol-2-yl]methanamine
PubChem CID130344977
Molecular FormulaC18H18N2O4S3
Molecular Weight422.55 g/mol
Exact Mass422.04
IUPAC Name[5-[3-(4-methylphenyl)-5-methylsulfonylphenyl]sulfonyl-1,3-thiazol-2-yl]methanamine
SMILESCc1ccc(-c2cc(S(C)(=O)=O)cc(S(=O)(=O)c3cnc(CN)s3)c2)cc1
InChIInChI=1S/C18H18N2O4S3/c1-12-3-5-13(6-4-12)14-7-15(26(2,21)22)9-16(8-14)27(23,24)18-11-20-17(10-19)25-18/h3-9,11H,10,19H2,1-2H3
InChIKeyUNBAKKOHLRSDAN-UHFFFAOYSA-N
XLogP2.81
TPSA107.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [5-[3-(4-methylphenyl)-5-methylsulfonylphenyl]sulfonyl-1,3-thiazol-2-yl]methanamine?
The IUPAC name of [5-[3-(4-methylphenyl)-5-methylsulfonylphenyl]sulfonyl-1,3-thiazol-2-yl]methanamine (CID 130344977) is [5-[3-(4-methylphenyl)-5-methylsulfonylphenyl]sulfonyl-1,3-thiazol-2-yl]methanamine.
What is the SMILES notation for [5-[3-(4-methylphenyl)-5-methylsulfonylphenyl]sulfonyl-1,3-thiazol-2-yl]methanamine?
The canonical SMILES for [5-[3-(4-methylphenyl)-5-methylsulfonylphenyl]sulfonyl-1,3-thiazol-2-yl]methanamine is Cc1ccc(-c2cc(S(C)(=O)=O)cc(S(=O)(=O)c3cnc(CN)s3)c2)cc1.
What is the InChIKey of [5-[3-(4-methylphenyl)-5-methylsulfonylphenyl]sulfonyl-1,3-thiazol-2-yl]methanamine?
The InChIKey is UNBAKKOHLRSDAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O4S3/c1-12-3-5-13(6-4-12)14-7-15(26(2,21)22)9-16(8-14)27(23,24)18-11-20-17(10-19)25-18/h3-9,11H,10,19H2,1-2H3.
What are the key properties of [5-[3-(4-methylphenyl)-5-methylsulfonylphenyl]sulfonyl-1,3-thiazol-2-yl]methanamine?
[5-[3-(4-methylphenyl)-5-methylsulfonylphenyl]sulfonyl-1,3-thiazol-2-yl]methanamine has a molecular weight of 422.55 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[3-(4-methylphenyl)-5-methylsulfonylphenyl]sulfonyl-1,3-thiazol-2-yl]methanamine is sourced from PubChem (CID 130344977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).