(2S)-2-(4-chlorophenoxy)-N-[1-(3-fluoro-4-methylsulfonylphenyl)ethyl]propan-1-amine

C18H21ClFNO3S — CID 166227994

IUPAC(2S)-2-(4-chlorophenoxy)-N-[1-(3-fluoro-4-methylsulfonylphenyl)ethyl]propan-1-amine
SMILESCC(NC[C@H](C)Oc1ccc(Cl)cc1)c1ccc(S(C)(=O)=O)c(F)c1
InChIInChI=1S/C18H21ClFNO3S/c1-12(24-16-7-5-15(19)6-8-16)11-21-13(2)14-4-9-18(17(20)10-14)25(3,22)23/h4-10,12-13,21H,11H2,1-3H3/t12-,13?/m0/s1
InChIKeyOMSDWXQOFQSGSX-UEWDXFNNSA-N
MW385.89 g/mol
LogP4.00
Rot. Bonds7

About (2S)-2-(4-chlorophenoxy)-N-[1-(3-fluoro-4-methylsulfonylphenyl)ethyl]propan-1-amine

(2S)-2-(4-chlorophenoxy)-N-[1-(3-fluoro-4-methylsulfonylphenyl)ethyl]propan-1-amine (PubChem CID 166227994) has the molecular formula C18H21ClFNO3S and a molecular weight of 385.89 g/mol. Its IUPAC name is (2S)-2-(4-chlorophenoxy)-N-[1-(3-fluoro-4-methylsulfonylphenyl)ethyl]propan-1-amine.

Molecular Properties

Compound Name(2S)-2-(4-chlorophenoxy)-N-[1-(3-fluoro-4-methylsulfonylphenyl)ethyl]propan-1-amine
PubChem CID166227994
Molecular FormulaC18H21ClFNO3S
Molecular Weight385.89 g/mol
Exact Mass385.09
IUPAC Name(2S)-2-(4-chlorophenoxy)-N-[1-(3-fluoro-4-methylsulfonylphenyl)ethyl]propan-1-amine
SMILESCC(NC[C@H](C)Oc1ccc(Cl)cc1)c1ccc(S(C)(=O)=O)c(F)c1
InChIInChI=1S/C18H21ClFNO3S/c1-12(24-16-7-5-15(19)6-8-16)11-21-13(2)14-4-9-18(17(20)10-14)25(3,22)23/h4-10,12-13,21H,11H2,1-3H3/t12-,13?/m0/s1
InChIKeyOMSDWXQOFQSGSX-UEWDXFNNSA-N
XLogP4.00
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.89
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-2-(4-chlorophenoxy)-N-[1-(3-fluoro-4-methylsulfonylphenyl)ethyl]propan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[1-(3-chloro-4-fluorophenyl)ethyl]-2-methyl-3-methylsulfonylpropan-1-amine
CID 75471673
methyl (2R)-2-(3-fluoro-4-methylsulfonylphenyl)propanoate
CID 124640418
(1R)-1-(3-fluoro-4-methylsulfonylphenyl)-N-[(5-propan-2-yl-1,3-oxazol-4-yl)methyl]ethanamine
CID 97334343
N-cyclopropyl-2-[1-(3-fluoro-4-methylsulfonylphenyl)ethylamino]-N-methylacetamide
CID 84598986
3,3-diethoxy-N-[1-(3-fluoro-4-methylsulfonylphenyl)ethyl]propanamide
CID 102562820
2-amino-N-[1-(3-fluoro-4-methylsulfonylphenyl)ethyl]-3-methylpentanamide
CID 119801243
N-[1-(4-chlorophenyl)ethyl]-2,4-difluorobenzenesulfonamide
CID 3816054
3-amino-N-[1-(3-fluoro-4-methylsulfonylphenyl)ethyl]butanamide;hydrochloride
CID 119801244
(2S)-2-amino-N-[1-(3-fluoro-4-methylsulfonylphenyl)ethyl]-3-methylbutanamide
CID 119333678
1-(cyclobutylmethyl)-3-[1-(3-fluoro-4-methylsulfonylphenyl)ethyl]urea
CID 71990646
N-[1-(4-chloro-3-fluorophenyl)ethyl]-2,3,3-trimethylbutan-1-amine
CID 83141596
2-ethoxy-N-[1-(4-methylsulfonylphenyl)ethyl]propan-1-amine
CID 115724383

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-chlorophenoxy)-N-[1-(3-fluoro-4-methylsulfonylphenyl)ethyl]propan-1-amine?
The IUPAC name of (2S)-2-(4-chlorophenoxy)-N-[1-(3-fluoro-4-methylsulfonylphenyl)ethyl]propan-1-amine (CID 166227994) is (2S)-2-(4-chlorophenoxy)-N-[1-(3-fluoro-4-methylsulfonylphenyl)ethyl]propan-1-amine.
What is the SMILES notation for (2S)-2-(4-chlorophenoxy)-N-[1-(3-fluoro-4-methylsulfonylphenyl)ethyl]propan-1-amine?
The canonical SMILES for (2S)-2-(4-chlorophenoxy)-N-[1-(3-fluoro-4-methylsulfonylphenyl)ethyl]propan-1-amine is CC(NC[C@H](C)Oc1ccc(Cl)cc1)c1ccc(S(C)(=O)=O)c(F)c1.
What is the InChIKey of (2S)-2-(4-chlorophenoxy)-N-[1-(3-fluoro-4-methylsulfonylphenyl)ethyl]propan-1-amine?
The InChIKey is OMSDWXQOFQSGSX-UEWDXFNNSA-N. The full InChI is InChI=1S/C18H21ClFNO3S/c1-12(24-16-7-5-15(19)6-8-16)11-21-13(2)14-4-9-18(17(20)10-14)25(3,22)23/h4-10,12-13,21H,11H2,1-3H3/t12-,13?/m0/s1.
What are the key properties of (2S)-2-(4-chlorophenoxy)-N-[1-(3-fluoro-4-methylsulfonylphenyl)ethyl]propan-1-amine?
(2S)-2-(4-chlorophenoxy)-N-[1-(3-fluoro-4-methylsulfonylphenyl)ethyl]propan-1-amine has a molecular weight of 385.89 g/mol, XLogP of 4.00, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-chlorophenoxy)-N-[1-(3-fluoro-4-methylsulfonylphenyl)ethyl]propan-1-amine is sourced from PubChem (CID 166227994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).