(1S)-1-(4-chloro-2-fluorophenyl)-2-methyl-N-[(2R)-1-methylsulfonylpropan-2-yl]propan-1-amine

C14H21ClFNO2S — CID 99820749

IUPAC(1S)-1-(4-chloro-2-fluorophenyl)-2-methyl-N-[(2R)-1-methylsulfonylpropan-2-yl]propan-1-amine
SMILESCC(C)[C@H](N[C@H](C)CS(C)(=O)=O)c1ccc(Cl)cc1F
InChIInChI=1S/C14H21ClFNO2S/c1-9(2)14(17-10(3)8-20(4,18)19)12-6-5-11(15)7-13(12)16/h5-7,9-10,14,17H,8H2,1-4H3/t10-,14+/m1/s1
InChIKeyARZOXSNVATYEHM-YGRLFVJLSA-N
MW321.85 g/mol
LogP3.20
Rot. Bonds6

About (1S)-1-(4-chloro-2-fluorophenyl)-2-methyl-N-[(2R)-1-methylsulfonylpropan-2-yl]propan-1-amine

(1S)-1-(4-chloro-2-fluorophenyl)-2-methyl-N-[(2R)-1-methylsulfonylpropan-2-yl]propan-1-amine (PubChem CID 99820749) has the molecular formula C14H21ClFNO2S and a molecular weight of 321.85 g/mol. Its IUPAC name is (1S)-1-(4-chloro-2-fluorophenyl)-2-methyl-N-[(2R)-1-methylsulfonylpropan-2-yl]propan-1-amine.

Molecular Properties

Compound Name(1S)-1-(4-chloro-2-fluorophenyl)-2-methyl-N-[(2R)-1-methylsulfonylpropan-2-yl]propan-1-amine
PubChem CID99820749
Molecular FormulaC14H21ClFNO2S
Molecular Weight321.85 g/mol
Exact Mass321.10
IUPAC Name(1S)-1-(4-chloro-2-fluorophenyl)-2-methyl-N-[(2R)-1-methylsulfonylpropan-2-yl]propan-1-amine
SMILESCC(C)[C@H](N[C@H](C)CS(C)(=O)=O)c1ccc(Cl)cc1F
InChIInChI=1S/C14H21ClFNO2S/c1-9(2)14(17-10(3)8-20(4,18)19)12-6-5-11(15)7-13(12)16/h5-7,9-10,14,17H,8H2,1-4H3/t10-,14+/m1/s1
InChIKeyARZOXSNVATYEHM-YGRLFVJLSA-N
XLogP3.20
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.85
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-chloro-2-fluorophenyl)-N-methyl-2-methylsulfonylethanamine
CID 105022440
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CID 64629577
N-[1-(4-chloro-2-fluorophenyl)-2-methylpropyl]cyclopropanesulfonamide
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1-(4-chlorophenyl)-N-(1-ethylsulfonylpropan-2-yl)-2-methylpropan-1-amine
CID 115898625
2-[[(1S)-1-(4-chloro-2-fluorophenyl)-2-methylpropyl]amino]-2-oxoacetic acid
CID 99784125
N-[1-(4-chloro-2-fluorophenyl)-2-methylpropyl]-1-(oxolan-3-yl)methanesulfonamide
CID 75519267
2-acetamido-N-[1-(4-chloro-2-fluorophenyl)-2-methylpropyl]acetamide
CID 75501534
methyl N-[2-[[1-(4-chloro-2-fluorophenyl)-2-methylpropyl]amino]-2-oxoethyl]carbamate
CID 75476390
1-(4-chloro-2-fluorophenyl)-4-methylsulfonylbutan-1-ol
CID 63192126
N-[1-(4-chloro-2-fluorophenyl)-2-methylpropyl]-4-hydroxyoxolane-3-sulfonamide
CID 166332057
N-[(1S)-1-(4-chloro-2-fluorophenyl)-2-methylpropyl]-3-[(R)-methylsulfinyl]propanamide
CID 99853452
3-[[1-(4-chloro-2-fluorophenyl)-2-methylpropyl]carbamoylamino]propanoic acid
CID 122009561

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(4-chloro-2-fluorophenyl)-2-methyl-N-[(2R)-1-methylsulfonylpropan-2-yl]propan-1-amine?
The IUPAC name of (1S)-1-(4-chloro-2-fluorophenyl)-2-methyl-N-[(2R)-1-methylsulfonylpropan-2-yl]propan-1-amine (CID 99820749) is (1S)-1-(4-chloro-2-fluorophenyl)-2-methyl-N-[(2R)-1-methylsulfonylpropan-2-yl]propan-1-amine.
What is the SMILES notation for (1S)-1-(4-chloro-2-fluorophenyl)-2-methyl-N-[(2R)-1-methylsulfonylpropan-2-yl]propan-1-amine?
The canonical SMILES for (1S)-1-(4-chloro-2-fluorophenyl)-2-methyl-N-[(2R)-1-methylsulfonylpropan-2-yl]propan-1-amine is CC(C)[C@H](N[C@H](C)CS(C)(=O)=O)c1ccc(Cl)cc1F.
What is the InChIKey of (1S)-1-(4-chloro-2-fluorophenyl)-2-methyl-N-[(2R)-1-methylsulfonylpropan-2-yl]propan-1-amine?
The InChIKey is ARZOXSNVATYEHM-YGRLFVJLSA-N. The full InChI is InChI=1S/C14H21ClFNO2S/c1-9(2)14(17-10(3)8-20(4,18)19)12-6-5-11(15)7-13(12)16/h5-7,9-10,14,17H,8H2,1-4H3/t10-,14+/m1/s1.
What are the key properties of (1S)-1-(4-chloro-2-fluorophenyl)-2-methyl-N-[(2R)-1-methylsulfonylpropan-2-yl]propan-1-amine?
(1S)-1-(4-chloro-2-fluorophenyl)-2-methyl-N-[(2R)-1-methylsulfonylpropan-2-yl]propan-1-amine has a molecular weight of 321.85 g/mol, XLogP of 3.20, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(4-chloro-2-fluorophenyl)-2-methyl-N-[(2R)-1-methylsulfonylpropan-2-yl]propan-1-amine is sourced from PubChem (CID 99820749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).