3-[[2-(aminomethyl)-1,3-thiazol-5-yl]sulfonyl]-N-methyl-5-phenylaniline

C17H17N3O2S2 — CID 130358433

IUPAC3-[[2-(aminomethyl)-1,3-thiazol-5-yl]sulfonyl]-N-methyl-5-phenylaniline
SMILESCNc1cc(-c2ccccc2)cc(S(=O)(=O)c2cnc(CN)s2)c1
InChIInChI=1S/C17H17N3O2S2/c1-19-14-7-13(12-5-3-2-4-6-12)8-15(9-14)24(21,22)17-11-20-16(10-18)23-17/h2-9,11,19H,10,18H2,1H3
InChIKeyGWNNAXLBTUZVHG-UHFFFAOYSA-N
MW359.48 g/mol
LogP3.14
Rot. Bonds5

About 3-[[2-(aminomethyl)-1,3-thiazol-5-yl]sulfonyl]-N-methyl-5-phenylaniline

3-[[2-(aminomethyl)-1,3-thiazol-5-yl]sulfonyl]-N-methyl-5-phenylaniline (PubChem CID 130358433) has the molecular formula C17H17N3O2S2 and a molecular weight of 359.48 g/mol. Its IUPAC name is 3-[[2-(aminomethyl)-1,3-thiazol-5-yl]sulfonyl]-N-methyl-5-phenylaniline.

Molecular Properties

Compound Name3-[[2-(aminomethyl)-1,3-thiazol-5-yl]sulfonyl]-N-methyl-5-phenylaniline
PubChem CID130358433
Molecular FormulaC17H17N3O2S2
Molecular Weight359.48 g/mol
Exact Mass359.08
IUPAC Name3-[[2-(aminomethyl)-1,3-thiazol-5-yl]sulfonyl]-N-methyl-5-phenylaniline
SMILESCNc1cc(-c2ccccc2)cc(S(=O)(=O)c2cnc(CN)s2)c1
InChIInChI=1S/C17H17N3O2S2/c1-19-14-7-13(12-5-3-2-4-6-12)8-15(9-14)24(21,22)17-11-20-16(10-18)23-17/h2-9,11,19H,10,18H2,1H3
InChIKeyGWNNAXLBTUZVHG-UHFFFAOYSA-N
XLogP3.14
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.48
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(aminomethyl)-1,3-thiazol-5-yl]sulfonyl]-N-methyl-5-phenylaniline?
The IUPAC name of 3-[[2-(aminomethyl)-1,3-thiazol-5-yl]sulfonyl]-N-methyl-5-phenylaniline (CID 130358433) is 3-[[2-(aminomethyl)-1,3-thiazol-5-yl]sulfonyl]-N-methyl-5-phenylaniline.
What is the SMILES notation for 3-[[2-(aminomethyl)-1,3-thiazol-5-yl]sulfonyl]-N-methyl-5-phenylaniline?
The canonical SMILES for 3-[[2-(aminomethyl)-1,3-thiazol-5-yl]sulfonyl]-N-methyl-5-phenylaniline is CNc1cc(-c2ccccc2)cc(S(=O)(=O)c2cnc(CN)s2)c1.
What is the InChIKey of 3-[[2-(aminomethyl)-1,3-thiazol-5-yl]sulfonyl]-N-methyl-5-phenylaniline?
The InChIKey is GWNNAXLBTUZVHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O2S2/c1-19-14-7-13(12-5-3-2-4-6-12)8-15(9-14)24(21,22)17-11-20-16(10-18)23-17/h2-9,11,19H,10,18H2,1H3.
What are the key properties of 3-[[2-(aminomethyl)-1,3-thiazol-5-yl]sulfonyl]-N-methyl-5-phenylaniline?
3-[[2-(aminomethyl)-1,3-thiazol-5-yl]sulfonyl]-N-methyl-5-phenylaniline has a molecular weight of 359.48 g/mol, XLogP of 3.14, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(aminomethyl)-1,3-thiazol-5-yl]sulfonyl]-N-methyl-5-phenylaniline is sourced from PubChem (CID 130358433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).