N-[(5-chloro-1,3-thiazol-2-yl)methyl]-1-(4-methylsulfonylphenyl)methanamine

C12H13ClN2O2S2 — CID 104878878

IUPACN-[(5-chloro-1,3-thiazol-2-yl)methyl]-1-(4-methylsulfonylphenyl)methanamine
SMILESCS(=O)(=O)c1ccc(CNCc2ncc(Cl)s2)cc1
InChIInChI=1S/C12H13ClN2O2S2/c1-19(16,17)10-4-2-9(3-5-10)6-14-8-12-15-7-11(13)18-12/h2-5,7,14H,6,8H2,1H3
InChIKeyMNUJLWPBZMOWTA-UHFFFAOYSA-N
MW316.84 g/mol
LogP2.49
Rot. Bonds5

About N-[(5-chloro-1,3-thiazol-2-yl)methyl]-1-(4-methylsulfonylphenyl)methanamine

N-[(5-chloro-1,3-thiazol-2-yl)methyl]-1-(4-methylsulfonylphenyl)methanamine (PubChem CID 104878878) has the molecular formula C12H13ClN2O2S2 and a molecular weight of 316.84 g/mol. Its IUPAC name is N-[(5-chloro-1,3-thiazol-2-yl)methyl]-1-(4-methylsulfonylphenyl)methanamine.

Molecular Properties

Compound NameN-[(5-chloro-1,3-thiazol-2-yl)methyl]-1-(4-methylsulfonylphenyl)methanamine
PubChem CID104878878
Molecular FormulaC12H13ClN2O2S2
Molecular Weight316.84 g/mol
Exact Mass316.01
IUPAC NameN-[(5-chloro-1,3-thiazol-2-yl)methyl]-1-(4-methylsulfonylphenyl)methanamine
SMILESCS(=O)(=O)c1ccc(CNCc2ncc(Cl)s2)cc1
InChIInChI=1S/C12H13ClN2O2S2/c1-19(16,17)10-4-2-9(3-5-10)6-14-8-12-15-7-11(13)18-12/h2-5,7,14H,6,8H2,1H3
InChIKeyMNUJLWPBZMOWTA-UHFFFAOYSA-N
XLogP2.49
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.84
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3,4-dichlorophenyl)methyl]-1-(4-methylsulfonylphenyl)methanamine
CID 48563474
N-[(5-chloro-1,3-thiazol-2-yl)methyl]-1-[4-(1H-pyrazol-5-yl)phenyl]methanamine
CID 104879109
N-[(5-chloro-1,3-thiazol-2-yl)methyl]-1-(4-fluoro-3,5-dimethylphenyl)methanamine
CID 104879334
N-[(5-chloro-1,3-thiazol-2-yl)methyl]-1-(1-methylpyrazol-4-yl)methanamine
CID 104878846
N-[(5-chloro-1,3-thiazol-2-yl)methyl]-1-(5-ethyl-1,3-thiazol-2-yl)methanamine
CID 104879256
1-(4-chlorophenyl)-N-[(5-ethyl-1,3-thiazol-2-yl)methyl]methanamine
CID 103701879
N-[(5-chloro-1,3-thiazol-2-yl)methyl]prop-2-yn-1-amine
CID 104878439
N-[(3-chloro-5-fluorophenyl)methyl]-1-(4-methylsulfonylphenyl)methanamine
CID 114452804
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-methylsulfonylaniline
CID 168579595
N-[(5-bromo-3-pyridinyl)methyl]-1-(4-methylsulfonylphenyl)methanamine
CID 104796856
[4-[(5-chloro-1,3-thiazol-2-yl)methylamino]phenyl]methanesulfonamide
CID 107124007
4-[[(2-ethyl-1,3-thiazol-5-yl)methylamino]methyl]benzenesulfonamide
CID 60982357

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-1,3-thiazol-2-yl)methyl]-1-(4-methylsulfonylphenyl)methanamine?
The IUPAC name of N-[(5-chloro-1,3-thiazol-2-yl)methyl]-1-(4-methylsulfonylphenyl)methanamine (CID 104878878) is N-[(5-chloro-1,3-thiazol-2-yl)methyl]-1-(4-methylsulfonylphenyl)methanamine.
What is the SMILES notation for N-[(5-chloro-1,3-thiazol-2-yl)methyl]-1-(4-methylsulfonylphenyl)methanamine?
The canonical SMILES for N-[(5-chloro-1,3-thiazol-2-yl)methyl]-1-(4-methylsulfonylphenyl)methanamine is CS(=O)(=O)c1ccc(CNCc2ncc(Cl)s2)cc1.
What is the InChIKey of N-[(5-chloro-1,3-thiazol-2-yl)methyl]-1-(4-methylsulfonylphenyl)methanamine?
The InChIKey is MNUJLWPBZMOWTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O2S2/c1-19(16,17)10-4-2-9(3-5-10)6-14-8-12-15-7-11(13)18-12/h2-5,7,14H,6,8H2,1H3.
What are the key properties of N-[(5-chloro-1,3-thiazol-2-yl)methyl]-1-(4-methylsulfonylphenyl)methanamine?
N-[(5-chloro-1,3-thiazol-2-yl)methyl]-1-(4-methylsulfonylphenyl)methanamine has a molecular weight of 316.84 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-1,3-thiazol-2-yl)methyl]-1-(4-methylsulfonylphenyl)methanamine is sourced from PubChem (CID 104878878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).