N-[(2-chloro-6-methylsulfonylphenyl)methyl]-1-(thiolan-2-yl)methanamine

C13H18ClNO2S2 — CID 83170369

IUPACN-[(2-chloro-6-methylsulfonylphenyl)methyl]-1-(thiolan-2-yl)methanamine
SMILESCS(=O)(=O)c1cccc(Cl)c1CNCC1CCCS1
InChIInChI=1S/C13H18ClNO2S2/c1-19(16,17)13-6-2-5-12(14)11(13)9-15-8-10-4-3-7-18-10/h2,5-6,10,15H,3-4,7-9H2,1H3
InChIKeyJGXDJDRJFQMGKX-UHFFFAOYSA-N
MW319.88 g/mol
LogP2.73
Rot. Bonds5

About N-[(2-chloro-6-methylsulfonylphenyl)methyl]-1-(thiolan-2-yl)methanamine

N-[(2-chloro-6-methylsulfonylphenyl)methyl]-1-(thiolan-2-yl)methanamine (PubChem CID 83170369) has the molecular formula C13H18ClNO2S2 and a molecular weight of 319.88 g/mol. Its IUPAC name is N-[(2-chloro-6-methylsulfonylphenyl)methyl]-1-(thiolan-2-yl)methanamine.

Molecular Properties

Compound NameN-[(2-chloro-6-methylsulfonylphenyl)methyl]-1-(thiolan-2-yl)methanamine
PubChem CID83170369
Molecular FormulaC13H18ClNO2S2
Molecular Weight319.88 g/mol
Exact Mass319.05
IUPAC NameN-[(2-chloro-6-methylsulfonylphenyl)methyl]-1-(thiolan-2-yl)methanamine
SMILESCS(=O)(=O)c1cccc(Cl)c1CNCC1CCCS1
InChIInChI=1S/C13H18ClNO2S2/c1-19(16,17)13-6-2-5-12(14)11(13)9-15-8-10-4-3-7-18-10/h2,5-6,10,15H,3-4,7-9H2,1H3
InChIKeyJGXDJDRJFQMGKX-UHFFFAOYSA-N
XLogP2.73
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.88
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2-chloro-6-methylsulfonylphenyl)methyl]-1-(3-methylcyclohexyl)methanamine
CID 104589740
N-[(2-chloro-6-methylsulfonylphenyl)methyl]-2,2-dicyclopropylethanamine
CID 83169561
N-[(2-chloro-6-methylsulfonylphenyl)methyl]-2-piperidin-1-ylethanamine
CID 83168945
N-[(2-chloro-6-methylsulfonylphenyl)methyl]-1-(1,3-thiazol-5-yl)methanamine
CID 104589925
(1S)-N-[(2-chloro-6-methylsulfonylphenyl)methyl]-1-cyclopentylethanamine
CID 83170840
3-[(2-chloro-6-methylsulfonylphenyl)methylamino]cyclohexan-1-ol
CID 83170359
N-[(2-chloro-6-methylsulfonylphenyl)methyl]-2-(oxan-2-yl)ethanamine
CID 104589883
N-[2-[(2-chloro-6-methylsulfonylphenyl)methylamino]ethyl]methanesulfonamide
CID 83170984
N-[(2-chloro-6-methylsulfonylphenyl)methyl]-1-cyclopropylethanamine
CID 83169876
N-[(2-chloro-6-methylsulfonylphenyl)methyl]-N'-cyclopropyl-N'-ethylethane-1,2-diamine
CID 104589757
3-(ethylaminomethyl)-2-methyl-N-(thiolan-2-ylmethyl)benzenesulfonamide
CID 106071713
3-[(2-chloro-6-methylsulfonylphenyl)methylamino]-N-cyclopropylpropanamide
CID 83167961

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-6-methylsulfonylphenyl)methyl]-1-(thiolan-2-yl)methanamine?
The IUPAC name of N-[(2-chloro-6-methylsulfonylphenyl)methyl]-1-(thiolan-2-yl)methanamine (CID 83170369) is N-[(2-chloro-6-methylsulfonylphenyl)methyl]-1-(thiolan-2-yl)methanamine.
What is the SMILES notation for N-[(2-chloro-6-methylsulfonylphenyl)methyl]-1-(thiolan-2-yl)methanamine?
The canonical SMILES for N-[(2-chloro-6-methylsulfonylphenyl)methyl]-1-(thiolan-2-yl)methanamine is CS(=O)(=O)c1cccc(Cl)c1CNCC1CCCS1.
What is the InChIKey of N-[(2-chloro-6-methylsulfonylphenyl)methyl]-1-(thiolan-2-yl)methanamine?
The InChIKey is JGXDJDRJFQMGKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO2S2/c1-19(16,17)13-6-2-5-12(14)11(13)9-15-8-10-4-3-7-18-10/h2,5-6,10,15H,3-4,7-9H2,1H3.
What are the key properties of N-[(2-chloro-6-methylsulfonylphenyl)methyl]-1-(thiolan-2-yl)methanamine?
N-[(2-chloro-6-methylsulfonylphenyl)methyl]-1-(thiolan-2-yl)methanamine has a molecular weight of 319.88 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-6-methylsulfonylphenyl)methyl]-1-(thiolan-2-yl)methanamine is sourced from PubChem (CID 83170369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).