N-[(1S)-1-(2-bromophenyl)ethyl]-N,2-dimethyl-2-methylsulfonylpropan-1-amine

C14H22BrNO2S — CID 97329773

IUPACN-[(1S)-1-(2-bromophenyl)ethyl]-N,2-dimethyl-2-methylsulfonylpropan-1-amine
SMILESC[C@@H](c1ccccc1Br)N(C)CC(C)(C)S(C)(=O)=O
InChIInChI=1S/C14H22BrNO2S/c1-11(12-8-6-7-9-13(12)15)16(4)10-14(2,3)19(5,17)18/h6-9,11H,10H2,1-5H3/t11-/m0/s1
InChIKeyDCYJHEGAMYWHKE-NSHDSACASA-N
MW348.31 g/mol
LogP3.27
Rot. Bonds5

About N-[(1S)-1-(2-bromophenyl)ethyl]-N,2-dimethyl-2-methylsulfonylpropan-1-amine

N-[(1S)-1-(2-bromophenyl)ethyl]-N,2-dimethyl-2-methylsulfonylpropan-1-amine (PubChem CID 97329773) has the molecular formula C14H22BrNO2S and a molecular weight of 348.31 g/mol. Its IUPAC name is N-[(1S)-1-(2-bromophenyl)ethyl]-N,2-dimethyl-2-methylsulfonylpropan-1-amine.

Molecular Properties

Compound NameN-[(1S)-1-(2-bromophenyl)ethyl]-N,2-dimethyl-2-methylsulfonylpropan-1-amine
PubChem CID97329773
Molecular FormulaC14H22BrNO2S
Molecular Weight348.31 g/mol
Exact Mass347.06
IUPAC NameN-[(1S)-1-(2-bromophenyl)ethyl]-N,2-dimethyl-2-methylsulfonylpropan-1-amine
SMILESC[C@@H](c1ccccc1Br)N(C)CC(C)(C)S(C)(=O)=O
InChIInChI=1S/C14H22BrNO2S/c1-11(12-8-6-7-9-13(12)15)16(4)10-14(2,3)19(5,17)18/h6-9,11H,10H2,1-5H3/t11-/m0/s1
InChIKeyDCYJHEGAMYWHKE-NSHDSACASA-N
XLogP3.27
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.31
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(2-bromophenyl)ethyl]-N,2-dimethyl-2-methylsulfonylpropan-1-amine?
The IUPAC name of N-[(1S)-1-(2-bromophenyl)ethyl]-N,2-dimethyl-2-methylsulfonylpropan-1-amine (CID 97329773) is N-[(1S)-1-(2-bromophenyl)ethyl]-N,2-dimethyl-2-methylsulfonylpropan-1-amine.
What is the SMILES notation for N-[(1S)-1-(2-bromophenyl)ethyl]-N,2-dimethyl-2-methylsulfonylpropan-1-amine?
The canonical SMILES for N-[(1S)-1-(2-bromophenyl)ethyl]-N,2-dimethyl-2-methylsulfonylpropan-1-amine is C[C@@H](c1ccccc1Br)N(C)CC(C)(C)S(C)(=O)=O.
What is the InChIKey of N-[(1S)-1-(2-bromophenyl)ethyl]-N,2-dimethyl-2-methylsulfonylpropan-1-amine?
The InChIKey is DCYJHEGAMYWHKE-NSHDSACASA-N. The full InChI is InChI=1S/C14H22BrNO2S/c1-11(12-8-6-7-9-13(12)15)16(4)10-14(2,3)19(5,17)18/h6-9,11H,10H2,1-5H3/t11-/m0/s1.
What are the key properties of N-[(1S)-1-(2-bromophenyl)ethyl]-N,2-dimethyl-2-methylsulfonylpropan-1-amine?
N-[(1S)-1-(2-bromophenyl)ethyl]-N,2-dimethyl-2-methylsulfonylpropan-1-amine has a molecular weight of 348.31 g/mol, XLogP of 3.27, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(2-bromophenyl)ethyl]-N,2-dimethyl-2-methylsulfonylpropan-1-amine is sourced from PubChem (CID 97329773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).