N-[(3,4-difluoro-5-thiomorpholin-4-ylsulfonylphenyl)methyl]ethanamine

C13H18F2N2O2S2 — CID 105119204

IUPACN-[(3,4-difluoro-5-thiomorpholin-4-ylsulfonylphenyl)methyl]ethanamine
SMILESCCNCc1cc(F)c(F)c(S(=O)(=O)N2CCSCC2)c1
InChIInChI=1S/C13H18F2N2O2S2/c1-2-16-9-10-7-11(14)13(15)12(8-10)21(18,19)17-3-5-20-6-4-17/h7-8,16H,2-6,9H2,1H3
InChIKeySABCJRBGBFKQOE-UHFFFAOYSA-N
MW336.43 g/mol
LogP1.81
Rot. Bonds5

About N-[(3,4-difluoro-5-thiomorpholin-4-ylsulfonylphenyl)methyl]ethanamine

N-[(3,4-difluoro-5-thiomorpholin-4-ylsulfonylphenyl)methyl]ethanamine (PubChem CID 105119204) has the molecular formula C13H18F2N2O2S2 and a molecular weight of 336.43 g/mol. Its IUPAC name is N-[(3,4-difluoro-5-thiomorpholin-4-ylsulfonylphenyl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(3,4-difluoro-5-thiomorpholin-4-ylsulfonylphenyl)methyl]ethanamine
PubChem CID105119204
Molecular FormulaC13H18F2N2O2S2
Molecular Weight336.43 g/mol
Exact Mass336.08
IUPAC NameN-[(3,4-difluoro-5-thiomorpholin-4-ylsulfonylphenyl)methyl]ethanamine
SMILESCCNCc1cc(F)c(F)c(S(=O)(=O)N2CCSCC2)c1
InChIInChI=1S/C13H18F2N2O2S2/c1-2-16-9-10-7-11(14)13(15)12(8-10)21(18,19)17-3-5-20-6-4-17/h7-8,16H,2-6,9H2,1H3
InChIKeySABCJRBGBFKQOE-UHFFFAOYSA-N
XLogP1.81
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(ethylaminomethyl)-2,3-difluorobenzenesulfonamide
CID 105120231
N-[(3,4-difluoro-5-pyrrolidin-1-ylsulfonylphenyl)methyl]propan-2-amine
CID 105118558
N-[(3,5-difluoro-4-thiomorpholin-4-ylphenyl)methyl]ethanamine
CID 63051774
1-[3-fluoro-4-(1,4-thiazepan-4-ylsulfonyl)phenyl]-N-methylmethanamine
CID 79189769
1-[3,4-difluoro-5-(3-methylthiomorpholin-4-yl)sulfonylphenyl]-N-methylmethanamine
CID 105122313
5-(ethylaminomethyl)-2,3-difluoro-N-propylbenzenesulfonamide
CID 105120027
3,4-difluoro-5-(1,4-thiazepan-4-ylsulfonyl)benzoic acid
CID 104654542
1-[3,4-difluoro-5-(1,4-oxazepan-4-ylsulfonyl)phenyl]-N-methylmethanamine
CID 105121814
N-cyclobutyl-5-(ethylaminomethyl)-2,3-difluorobenzenesulfonamide
CID 105121638
1-[5-(chloromethyl)-2,3-difluorophenyl]sulfonyl-4-ethylpiperidine
CID 105118250
N-ethyl-5-(ethylaminomethyl)-2,3-difluoro-N-prop-2-enylbenzenesulfonamide
CID 105123187
[3,4-difluoro-5-(2-methylthiomorpholin-4-yl)sulfonylphenyl]methanamine
CID 105123566

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-difluoro-5-thiomorpholin-4-ylsulfonylphenyl)methyl]ethanamine?
The IUPAC name of N-[(3,4-difluoro-5-thiomorpholin-4-ylsulfonylphenyl)methyl]ethanamine (CID 105119204) is N-[(3,4-difluoro-5-thiomorpholin-4-ylsulfonylphenyl)methyl]ethanamine.
What is the SMILES notation for N-[(3,4-difluoro-5-thiomorpholin-4-ylsulfonylphenyl)methyl]ethanamine?
The canonical SMILES for N-[(3,4-difluoro-5-thiomorpholin-4-ylsulfonylphenyl)methyl]ethanamine is CCNCc1cc(F)c(F)c(S(=O)(=O)N2CCSCC2)c1.
What is the InChIKey of N-[(3,4-difluoro-5-thiomorpholin-4-ylsulfonylphenyl)methyl]ethanamine?
The InChIKey is SABCJRBGBFKQOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F2N2O2S2/c1-2-16-9-10-7-11(14)13(15)12(8-10)21(18,19)17-3-5-20-6-4-17/h7-8,16H,2-6,9H2,1H3.
What are the key properties of N-[(3,4-difluoro-5-thiomorpholin-4-ylsulfonylphenyl)methyl]ethanamine?
N-[(3,4-difluoro-5-thiomorpholin-4-ylsulfonylphenyl)methyl]ethanamine has a molecular weight of 336.43 g/mol, XLogP of 1.81, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-difluoro-5-thiomorpholin-4-ylsulfonylphenyl)methyl]ethanamine is sourced from PubChem (CID 105119204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).