N-[(2-chloro-6-methylsulfonylphenyl)methyl]-1-(1,3-thiazol-5-yl)methanamine

C12H13ClN2O2S2 — CID 104589925

IUPACN-[(2-chloro-6-methylsulfonylphenyl)methyl]-1-(1,3-thiazol-5-yl)methanamine
SMILESCS(=O)(=O)c1cccc(Cl)c1CNCc1cncs1
InChIInChI=1S/C12H13ClN2O2S2/c1-19(16,17)12-4-2-3-11(13)10(12)7-14-5-9-6-15-8-18-9/h2-4,6,8,14H,5,7H2,1H3
InChIKeyLXFQSYKMANRBIL-UHFFFAOYSA-N
MW316.84 g/mol
LogP2.49
Rot. Bonds5

About N-[(2-chloro-6-methylsulfonylphenyl)methyl]-1-(1,3-thiazol-5-yl)methanamine

N-[(2-chloro-6-methylsulfonylphenyl)methyl]-1-(1,3-thiazol-5-yl)methanamine (PubChem CID 104589925) has the molecular formula C12H13ClN2O2S2 and a molecular weight of 316.84 g/mol. Its IUPAC name is N-[(2-chloro-6-methylsulfonylphenyl)methyl]-1-(1,3-thiazol-5-yl)methanamine.

Molecular Properties

Compound NameN-[(2-chloro-6-methylsulfonylphenyl)methyl]-1-(1,3-thiazol-5-yl)methanamine
PubChem CID104589925
Molecular FormulaC12H13ClN2O2S2
Molecular Weight316.84 g/mol
Exact Mass316.01
IUPAC NameN-[(2-chloro-6-methylsulfonylphenyl)methyl]-1-(1,3-thiazol-5-yl)methanamine
SMILESCS(=O)(=O)c1cccc(Cl)c1CNCc1cncs1
InChIInChI=1S/C12H13ClN2O2S2/c1-19(16,17)12-4-2-3-11(13)10(12)7-14-5-9-6-15-8-18-9/h2-4,6,8,14H,5,7H2,1H3
InChIKeyLXFQSYKMANRBIL-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

1-(2-chloro-6-methylsulfonylphenyl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]methanamine
CID 83170912
1-(2-chloro-6-methylsulfonylphenyl)-N-[(5-methyl-1,3-thiazol-2-yl)methyl]methanamine
CID 104589813
2-[(2-chloro-6-methylsulfonylphenyl)methylamino]ethanesulfonamide
CID 83170434
N-[(2-chloro-6-methylsulfonylphenyl)methyl]-1-(6-methyl-2-pyridinyl)methanamine
CID 83169313
N-[(2-chloro-6-methylsulfonylphenyl)methyl]-1-(3-chlorophenyl)methanamine
CID 83169424
N-[2-[(2-chloro-6-methylsulfonylphenyl)methylamino]ethyl]methanesulfonamide
CID 83170984
1-(2-chloro-6-methylsulfonylphenyl)-N-[(3-methyl-2-pyridinyl)methyl]methanamine
CID 83167952
N-[(2-chloro-6-methylsulfonylphenyl)methyl]-1-(4-methyl-2-pyridinyl)methanamine
CID 167982227
2-bromo-N-[(2-chloro-6-methylsulfonylphenyl)methyl]prop-2-en-1-amine
CID 104589766
2-[(2-chloro-6-methylsulfonylphenyl)methylamino]-N-methylethanesulfonamide
CID 102674823
N-[(2-chloro-6-methylsulfonylphenyl)methyl]-1-(thiolan-2-yl)methanamine
CID 83170369
N-[(2-chloro-6-methylsulfonylphenyl)methyl]-1-(1,3-dimethylpyrazol-4-yl)methanamine
CID 115989388

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-6-methylsulfonylphenyl)methyl]-1-(1,3-thiazol-5-yl)methanamine?
The IUPAC name of N-[(2-chloro-6-methylsulfonylphenyl)methyl]-1-(1,3-thiazol-5-yl)methanamine (CID 104589925) is N-[(2-chloro-6-methylsulfonylphenyl)methyl]-1-(1,3-thiazol-5-yl)methanamine.
What is the SMILES notation for N-[(2-chloro-6-methylsulfonylphenyl)methyl]-1-(1,3-thiazol-5-yl)methanamine?
The canonical SMILES for N-[(2-chloro-6-methylsulfonylphenyl)methyl]-1-(1,3-thiazol-5-yl)methanamine is CS(=O)(=O)c1cccc(Cl)c1CNCc1cncs1.
What is the InChIKey of N-[(2-chloro-6-methylsulfonylphenyl)methyl]-1-(1,3-thiazol-5-yl)methanamine?
The InChIKey is LXFQSYKMANRBIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O2S2/c1-19(16,17)12-4-2-3-11(13)10(12)7-14-5-9-6-15-8-18-9/h2-4,6,8,14H,5,7H2,1H3.
What are the key properties of N-[(2-chloro-6-methylsulfonylphenyl)methyl]-1-(1,3-thiazol-5-yl)methanamine?
N-[(2-chloro-6-methylsulfonylphenyl)methyl]-1-(1,3-thiazol-5-yl)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-[(2-chloro-6-methylsulfonylphenyl)methyl]-1-(1,3-thiazol-5-yl)methanamine is sourced from PubChem (CID 104589925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).