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

C17H17ClN2O2S2 — CID 138618927

IUPAC[5-[3-(4-methylphenyl)phenyl]sulfonyl-1,3-thiazol-2-yl]methanamine;hydrochloride
SMILESCc1ccc(-c2cccc(S(=O)(=O)c3cnc(CN)s3)c2)cc1.Cl
InChIInChI=1S/C17H16N2O2S2.ClH/c1-12-5-7-13(8-6-12)14-3-2-4-15(9-14)23(20,21)17-11-19-16(10-18)22-17;/h2-9,11H,10,18H2,1H3;1H
InChIKeyNQDDCXVLKJMNKC-UHFFFAOYSA-N
MW380.92 g/mol
LogP3.83
Rot. Bonds4

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

[5-[3-(4-methylphenyl)phenyl]sulfonyl-1,3-thiazol-2-yl]methanamine;hydrochloride (PubChem CID 138618927) has the molecular formula C17H17ClN2O2S2 and a molecular weight of 380.92 g/mol. Its IUPAC name is [5-[3-(4-methylphenyl)phenyl]sulfonyl-1,3-thiazol-2-yl]methanamine;hydrochloride.

Molecular Properties

Compound Name[5-[3-(4-methylphenyl)phenyl]sulfonyl-1,3-thiazol-2-yl]methanamine;hydrochloride
PubChem CID138618927
Molecular FormulaC17H17ClN2O2S2
Molecular Weight380.92 g/mol
Exact Mass380.04
IUPAC Name[5-[3-(4-methylphenyl)phenyl]sulfonyl-1,3-thiazol-2-yl]methanamine;hydrochloride
SMILESCc1ccc(-c2cccc(S(=O)(=O)c3cnc(CN)s3)c2)cc1.Cl
InChIInChI=1S/C17H16N2O2S2.ClH/c1-12-5-7-13(8-6-12)14-3-2-4-15(9-14)23(20,21)17-11-19-16(10-18)22-17;/h2-9,11H,10,18H2,1H3;1H
InChIKeyNQDDCXVLKJMNKC-UHFFFAOYSA-N
XLogP3.83
TPSA73.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.92
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[[2-(aminomethyl)-1,3-thiazol-5-yl]sulfonyl]-5-phenylbenzoate
CID 170701812
[5-[3-ethyl-5-(1-hydroxypyridin-1-ium-3-yl)phenyl]sulfonyl-1,3-thiazol-2-yl]methanamine
CID 130358314
[5-(5-methylsulfonyl-2-phenylphenyl)sulfonyl-1,3-thiazol-2-yl]methanamine
CID 130344990
[3-(4-methylphenyl)sulfonylphenyl]methanamine
CID 117036589
[3-(4-methylphenyl)phenyl]methanamine
CID 1392243
2-[3-[[2-(4-chlorophenyl)-1,3-thiazol-5-yl]sulfonyl]phenyl]acetic acid
CID 59820493
ethyl 5-(benzenesulfonyl)-1,3-thiazole-2-carboxylate
CID 130314037
[3-[[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazol-5-yl]sulfonyl]-5-phenylphenyl] N-methylcarbamate
CID 138618982
[5-(3-methylsulfonylphenyl)thiophen-2-yl]methanamine
CID 159006983
5-bromo-2-ethyl-1,3-thiazole;2-ethyl-5-quinolin-7-ylsulfanyl-1,3-thiazole;quinoline-7-thiol;(5-quinolin-7-ylsulfonyl-1,3-thiazol-2-yl)methanamine;hydrochloride
CID 159115439
[5-(3-methylsulfonyl-5-pyridin-3-ylphenyl)sulfonylthiophen-2-yl]methanamine;dihydrochloride
CID 130344905
5-(4-methylphenyl)sulfonyl-4-phenyl-1,3-thiazol-2-amine
CID 10758828

Frequently Asked Questions

What is the IUPAC name of [5-[3-(4-methylphenyl)phenyl]sulfonyl-1,3-thiazol-2-yl]methanamine;hydrochloride?
The IUPAC name of [5-[3-(4-methylphenyl)phenyl]sulfonyl-1,3-thiazol-2-yl]methanamine;hydrochloride (CID 138618927) is [5-[3-(4-methylphenyl)phenyl]sulfonyl-1,3-thiazol-2-yl]methanamine;hydrochloride.
What is the SMILES notation for [5-[3-(4-methylphenyl)phenyl]sulfonyl-1,3-thiazol-2-yl]methanamine;hydrochloride?
The canonical SMILES for [5-[3-(4-methylphenyl)phenyl]sulfonyl-1,3-thiazol-2-yl]methanamine;hydrochloride is Cc1ccc(-c2cccc(S(=O)(=O)c3cnc(CN)s3)c2)cc1.Cl.
What is the InChIKey of [5-[3-(4-methylphenyl)phenyl]sulfonyl-1,3-thiazol-2-yl]methanamine;hydrochloride?
The InChIKey is NQDDCXVLKJMNKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O2S2.ClH/c1-12-5-7-13(8-6-12)14-3-2-4-15(9-14)23(20,21)17-11-19-16(10-18)22-17;/h2-9,11H,10,18H2,1H3;1H.
What are the key properties of [5-[3-(4-methylphenyl)phenyl]sulfonyl-1,3-thiazol-2-yl]methanamine;hydrochloride?
[5-[3-(4-methylphenyl)phenyl]sulfonyl-1,3-thiazol-2-yl]methanamine;hydrochloride has a molecular weight of 380.92 g/mol, XLogP of 3.83, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[3-(4-methylphenyl)phenyl]sulfonyl-1,3-thiazol-2-yl]methanamine;hydrochloride is sourced from PubChem (CID 138618927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).