1-[4-chloro-2-(3-methylsulfonylthiomorpholin-4-yl)phenyl]propan-2-amine

C14H21ClN2O2S2 — CID 114861896

IUPAC1-[4-chloro-2-(3-methylsulfonylthiomorpholin-4-yl)phenyl]propan-2-amine
SMILESCC(N)Cc1ccc(Cl)cc1N1CCSCC1S(C)(=O)=O
InChIInChI=1S/C14H21ClN2O2S2/c1-10(16)7-11-3-4-12(15)8-13(11)17-5-6-20-9-14(17)21(2,18)19/h3-4,8,10,14H,5-7,9,16H2,1-2H3
InChIKeyBJTZRDGYJRNTIE-UHFFFAOYSA-N
MW348.92 g/mol
LogP2.15
Rot. Bonds4

About 1-[4-chloro-2-(3-methylsulfonylthiomorpholin-4-yl)phenyl]propan-2-amine

1-[4-chloro-2-(3-methylsulfonylthiomorpholin-4-yl)phenyl]propan-2-amine (PubChem CID 114861896) has the molecular formula C14H21ClN2O2S2 and a molecular weight of 348.92 g/mol. Its IUPAC name is 1-[4-chloro-2-(3-methylsulfonylthiomorpholin-4-yl)phenyl]propan-2-amine.

Molecular Properties

Compound Name1-[4-chloro-2-(3-methylsulfonylthiomorpholin-4-yl)phenyl]propan-2-amine
PubChem CID114861896
Molecular FormulaC14H21ClN2O2S2
Molecular Weight348.92 g/mol
Exact Mass348.07
IUPAC Name1-[4-chloro-2-(3-methylsulfonylthiomorpholin-4-yl)phenyl]propan-2-amine
SMILESCC(N)Cc1ccc(Cl)cc1N1CCSCC1S(C)(=O)=O
InChIInChI=1S/C14H21ClN2O2S2/c1-10(16)7-11-3-4-12(15)8-13(11)17-5-6-20-9-14(17)21(2,18)19/h3-4,8,10,14H,5-7,9,16H2,1-2H3
InChIKeyBJTZRDGYJRNTIE-UHFFFAOYSA-N
XLogP2.15
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.92
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[5-fluoro-2-(3-methylsulfonylthiomorpholin-4-yl)phenyl]propan-2-amine
CID 66384202
4-chloro-2-(3-methylsulfonylthiomorpholin-4-yl)aniline
CID 113315817
4-chloro-2-(3-methylsulfonylthiomorpholin-4-yl)benzenecarboximidamide
CID 66383560
[4-bromo-2-(3-methylsulfonylthiomorpholin-4-yl)phenyl]methanamine
CID 66383581
5-chloro-2-(3-methylsulfonylthiomorpholin-4-yl)benzonitrile
CID 66382873
1-[6-(3-methylsulfonylthiomorpholin-4-yl)-3-pyridinyl]propan-2-amine
CID 80634904
1-[2-(3-methylsulfonylthiomorpholin-4-yl)phenyl]ethanamine
CID 66382401
[2-(3-methylsulfonylthiomorpholin-4-yl)phenyl]methanamine
CID 66372294
1-[4-bromo-2-(3-methylsulfonylthiomorpholin-4-yl)phenyl]-N-methylmethanamine
CID 66381833
4-[2-(bromomethyl)-5-chlorophenyl]-3-methylthiomorpholine
CID 107083869
1-[2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-4-chlorophenyl]propan-2-amine
CID 114862123
5-methylsulfonyl-2-(3-methylsulfonylthiomorpholin-4-yl)aniline
CID 66383352

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-2-(3-methylsulfonylthiomorpholin-4-yl)phenyl]propan-2-amine?
The IUPAC name of 1-[4-chloro-2-(3-methylsulfonylthiomorpholin-4-yl)phenyl]propan-2-amine (CID 114861896) is 1-[4-chloro-2-(3-methylsulfonylthiomorpholin-4-yl)phenyl]propan-2-amine.
What is the SMILES notation for 1-[4-chloro-2-(3-methylsulfonylthiomorpholin-4-yl)phenyl]propan-2-amine?
The canonical SMILES for 1-[4-chloro-2-(3-methylsulfonylthiomorpholin-4-yl)phenyl]propan-2-amine is CC(N)Cc1ccc(Cl)cc1N1CCSCC1S(C)(=O)=O.
What is the InChIKey of 1-[4-chloro-2-(3-methylsulfonylthiomorpholin-4-yl)phenyl]propan-2-amine?
The InChIKey is BJTZRDGYJRNTIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN2O2S2/c1-10(16)7-11-3-4-12(15)8-13(11)17-5-6-20-9-14(17)21(2,18)19/h3-4,8,10,14H,5-7,9,16H2,1-2H3.
What are the key properties of 1-[4-chloro-2-(3-methylsulfonylthiomorpholin-4-yl)phenyl]propan-2-amine?
1-[4-chloro-2-(3-methylsulfonylthiomorpholin-4-yl)phenyl]propan-2-amine has a molecular weight of 348.92 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-2-(3-methylsulfonylthiomorpholin-4-yl)phenyl]propan-2-amine is sourced from PubChem (CID 114861896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).