2-[5-chloro-2-ethoxy-4-fluoro-3-(5-methylsulfonyl-3-pyridinyl)phenyl]ethanamine

C16H18ClFN2O3S — CID 88540309

IUPAC2-[5-chloro-2-ethoxy-4-fluoro-3-(5-methylsulfonyl-3-pyridinyl)phenyl]ethanamine
SMILESCCOc1c(CCN)cc(Cl)c(F)c1-c1cncc(S(C)(=O)=O)c1
InChIInChI=1S/C16H18ClFN2O3S/c1-3-23-16-10(4-5-19)7-13(17)15(18)14(16)11-6-12(9-20-8-11)24(2,21)22/h6-9H,3-5,19H2,1-2H3
InChIKeyJBGHDBGTFPPWNZ-UHFFFAOYSA-N
MW372.85 g/mol
LogP2.84
Rot. Bonds6

About 2-[5-chloro-2-ethoxy-4-fluoro-3-(5-methylsulfonyl-3-pyridinyl)phenyl]ethanamine

2-[5-chloro-2-ethoxy-4-fluoro-3-(5-methylsulfonyl-3-pyridinyl)phenyl]ethanamine (PubChem CID 88540309) has the molecular formula C16H18ClFN2O3S and a molecular weight of 372.85 g/mol. Its IUPAC name is 2-[5-chloro-2-ethoxy-4-fluoro-3-(5-methylsulfonyl-3-pyridinyl)phenyl]ethanamine.

Molecular Properties

Compound Name2-[5-chloro-2-ethoxy-4-fluoro-3-(5-methylsulfonyl-3-pyridinyl)phenyl]ethanamine
PubChem CID88540309
Molecular FormulaC16H18ClFN2O3S
Molecular Weight372.85 g/mol
Exact Mass372.07
IUPAC Name2-[5-chloro-2-ethoxy-4-fluoro-3-(5-methylsulfonyl-3-pyridinyl)phenyl]ethanamine
SMILESCCOc1c(CCN)cc(Cl)c(F)c1-c1cncc(S(C)(=O)=O)c1
InChIInChI=1S/C16H18ClFN2O3S/c1-3-23-16-10(4-5-19)7-13(17)15(18)14(16)11-6-12(9-20-8-11)24(2,21)22/h6-9H,3-5,19H2,1-2H3
InChIKeyJBGHDBGTFPPWNZ-UHFFFAOYSA-N
XLogP2.84
TPSA82.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.85
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

12-Chloro-4-ethylsulfonyl-23-methyl-8,19-dioxa-6,23-diazatetracyclo[18.4.0.02,7.09,14]tetracosa-1(24),2(7),3,5,9(14),10,12,20-octaen-22-one
CID 118137754
6-(4-chloro-2-methylphenoxy)-N,N-diethylpyridine-3-sulfonamide
CID 4788833
3-[(R)-(4-chloro-2,6-dimethylphenoxy)-[(3S)-pyrrolidin-3-yl]methyl]-5-fluoropyridine
CID 66752430
3-[(S)-(4-chloro-2,6-dimethylphenoxy)-[(3R)-pyrrolidin-3-yl]methyl]-5-fluoropyridine
CID 66752431
3-[(4-chloro-2,6-dimethylphenoxy)-[(3S)-pyrrolidin-3-yl]methyl]-5-fluoropyridine
CID 66752432
3-[(S)-(4-chloro-2,6-dimethylphenoxy)-pyrrolidin-3-ylmethyl]-5-fluoropyridine
CID 66752433
3-[(4-Chloro-2,6-dimethylphenoxy)-pyrrolidin-3-ylmethyl]-5-fluoropyridine
CID 77226094
3-(3-Chlorophenyl)-2-(difluoromethoxy)-5-[(4-methylsulfonylphenyl)methyl]pyridine
CID 86304275
1-{5-Chloro-2-ethoxy-4-fluoro-3-[5-(methylsulfonyl)pyridin-3-yl]phenyl}ethanone
CID 86666958
1-[5-Chloro-2-ethoxy-4-fluoro-3-(5-methylsulfonyl-3-pyridinyl)phenyl]ethanamine
CID 88536214
1-[5-Chloro-2-ethoxy-4-fluoro-3-(5-methylsulfonyl-3-pyridinyl)phenyl]ethylcarbamic acid
CID 88536285
Tert-butyl-[1-[5-chloro-2-ethoxy-4-fluoro-3-(5-methylsulfonyl-3-pyridinyl)phenyl]ethyl]carbamic acid
CID 88540566

Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-2-ethoxy-4-fluoro-3-(5-methylsulfonyl-3-pyridinyl)phenyl]ethanamine?
The IUPAC name of 2-[5-chloro-2-ethoxy-4-fluoro-3-(5-methylsulfonyl-3-pyridinyl)phenyl]ethanamine (CID 88540309) is 2-[5-chloro-2-ethoxy-4-fluoro-3-(5-methylsulfonyl-3-pyridinyl)phenyl]ethanamine.
What is the SMILES notation for 2-[5-chloro-2-ethoxy-4-fluoro-3-(5-methylsulfonyl-3-pyridinyl)phenyl]ethanamine?
The canonical SMILES for 2-[5-chloro-2-ethoxy-4-fluoro-3-(5-methylsulfonyl-3-pyridinyl)phenyl]ethanamine is CCOc1c(CCN)cc(Cl)c(F)c1-c1cncc(S(C)(=O)=O)c1.
What is the InChIKey of 2-[5-chloro-2-ethoxy-4-fluoro-3-(5-methylsulfonyl-3-pyridinyl)phenyl]ethanamine?
The InChIKey is JBGHDBGTFPPWNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClFN2O3S/c1-3-23-16-10(4-5-19)7-13(17)15(18)14(16)11-6-12(9-20-8-11)24(2,21)22/h6-9H,3-5,19H2,1-2H3.
What are the key properties of 2-[5-chloro-2-ethoxy-4-fluoro-3-(5-methylsulfonyl-3-pyridinyl)phenyl]ethanamine?
2-[5-chloro-2-ethoxy-4-fluoro-3-(5-methylsulfonyl-3-pyridinyl)phenyl]ethanamine has a molecular weight of 372.85 g/mol, XLogP of 2.84, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-2-ethoxy-4-fluoro-3-(5-methylsulfonyl-3-pyridinyl)phenyl]ethanamine is sourced from PubChem (CID 88540309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).