N-[(1S)-1-(3-chlorophenyl)ethyl]-3-methylsulfonylpropan-1-amine

C12H18ClNO2S — CID 81372354

IUPACN-[(1S)-1-(3-chlorophenyl)ethyl]-3-methylsulfonylpropan-1-amine
SMILESC[C@H](NCCCS(C)(=O)=O)c1cccc(Cl)c1
InChIInChI=1S/C12H18ClNO2S/c1-10(11-5-3-6-12(13)9-11)14-7-4-8-17(2,15)16/h3,5-6,9-10,14H,4,7-8H2,1-2H3/t10-/m0/s1
InChIKeyBUCIOKSIYQJLAC-JTQLQIEISA-N
MW275.80 g/mol
LogP2.43
Rot. Bonds6

About N-[(1S)-1-(3-chlorophenyl)ethyl]-3-methylsulfonylpropan-1-amine

N-[(1S)-1-(3-chlorophenyl)ethyl]-3-methylsulfonylpropan-1-amine (PubChem CID 81372354) has the molecular formula C12H18ClNO2S and a molecular weight of 275.80 g/mol. Its IUPAC name is N-[(1S)-1-(3-chlorophenyl)ethyl]-3-methylsulfonylpropan-1-amine.

Molecular Properties

Compound NameN-[(1S)-1-(3-chlorophenyl)ethyl]-3-methylsulfonylpropan-1-amine
PubChem CID81372354
Molecular FormulaC12H18ClNO2S
Molecular Weight275.80 g/mol
Exact Mass275.07
IUPAC NameN-[(1S)-1-(3-chlorophenyl)ethyl]-3-methylsulfonylpropan-1-amine
SMILESC[C@H](NCCCS(C)(=O)=O)c1cccc(Cl)c1
InChIInChI=1S/C12H18ClNO2S/c1-10(11-5-3-6-12(13)9-11)14-7-4-8-17(2,15)16/h3,5-6,9-10,14H,4,7-8H2,1-2H3/t10-/m0/s1
InChIKeyBUCIOKSIYQJLAC-JTQLQIEISA-N
XLogP2.43
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.80
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[[(1S)-1-(3-chlorophenyl)ethyl]amino]propan-1-ol
CID 28715339
N-[(1S)-1-(3-chlorophenyl)ethyl]-4-methylpentan-1-amine
CID 83155903
N-(2-tert-butylsulfonylethyl)-1-(3-chlorophenyl)ethanamine
CID 103710330
3-methylsulfonyl-N-[1-(3-nitrophenyl)ethyl]propan-1-amine
CID 54904526
N-[1-(3-chlorophenyl)ethyl]-3-ethylsulfanylpropan-1-amine
CID 115899474
N-[1-(2,4-dichlorophenyl)ethyl]-3-methylsulfonylpropan-1-amine
CID 54906241
4-[[(1R)-1-(3-chlorophenyl)ethyl]amino]butanoic acid
CID 81372584
N-[1-(3-chlorophenyl)ethyl]-3-pyrrolidin-1-ylpropan-1-amine
CID 43203896
3-methylsulfonyl-N-[(1R)-1-pyridin-4-ylethyl]propan-1-amine
CID 81410572
N-[(1S)-1-(3-chlorophenyl)ethyl]-3,3-dimethylbutan-1-amine
CID 81366429
3-[1-(3-fluorophenyl)ethylamino]propane-1-sulfonic acid
CID 58691957
N-[3-[1-[3-(3-chlorophenoxy)propylamino]ethyl]phenyl]methanesulfonamide
CID 75455958

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(3-chlorophenyl)ethyl]-3-methylsulfonylpropan-1-amine?
The IUPAC name of N-[(1S)-1-(3-chlorophenyl)ethyl]-3-methylsulfonylpropan-1-amine (CID 81372354) is N-[(1S)-1-(3-chlorophenyl)ethyl]-3-methylsulfonylpropan-1-amine.
What is the SMILES notation for N-[(1S)-1-(3-chlorophenyl)ethyl]-3-methylsulfonylpropan-1-amine?
The canonical SMILES for N-[(1S)-1-(3-chlorophenyl)ethyl]-3-methylsulfonylpropan-1-amine is C[C@H](NCCCS(C)(=O)=O)c1cccc(Cl)c1.
What is the InChIKey of N-[(1S)-1-(3-chlorophenyl)ethyl]-3-methylsulfonylpropan-1-amine?
The InChIKey is BUCIOKSIYQJLAC-JTQLQIEISA-N. The full InChI is InChI=1S/C12H18ClNO2S/c1-10(11-5-3-6-12(13)9-11)14-7-4-8-17(2,15)16/h3,5-6,9-10,14H,4,7-8H2,1-2H3/t10-/m0/s1.
What are the key properties of N-[(1S)-1-(3-chlorophenyl)ethyl]-3-methylsulfonylpropan-1-amine?
N-[(1S)-1-(3-chlorophenyl)ethyl]-3-methylsulfonylpropan-1-amine has a molecular weight of 275.80 g/mol, XLogP of 2.43, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(3-chlorophenyl)ethyl]-3-methylsulfonylpropan-1-amine is sourced from PubChem (CID 81372354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).