2-bromo-N-[(2-chloro-6-methylsulfonylphenyl)methyl]prop-2-en-1-amine

C11H13BrClNO2S — CID 104589766

IUPAC2-bromo-N-[(2-chloro-6-methylsulfonylphenyl)methyl]prop-2-en-1-amine
SMILESC=C(Br)CNCc1c(Cl)cccc1S(C)(=O)=O
InChIInChI=1S/C11H13BrClNO2S/c1-8(12)6-14-7-9-10(13)4-3-5-11(9)17(2,15)16/h3-5,14H,1,6-7H2,2H3
InChIKeyNWXXFBKJAFAHJZ-UHFFFAOYSA-N
MW338.65 g/mol
LogP2.74
Rot. Bonds5

About 2-bromo-N-[(2-chloro-6-methylsulfonylphenyl)methyl]prop-2-en-1-amine

2-bromo-N-[(2-chloro-6-methylsulfonylphenyl)methyl]prop-2-en-1-amine (PubChem CID 104589766) has the molecular formula C11H13BrClNO2S and a molecular weight of 338.65 g/mol. Its IUPAC name is 2-bromo-N-[(2-chloro-6-methylsulfonylphenyl)methyl]prop-2-en-1-amine.

Molecular Properties

Compound Name2-bromo-N-[(2-chloro-6-methylsulfonylphenyl)methyl]prop-2-en-1-amine
PubChem CID104589766
Molecular FormulaC11H13BrClNO2S
Molecular Weight338.65 g/mol
Exact Mass336.95
IUPAC Name2-bromo-N-[(2-chloro-6-methylsulfonylphenyl)methyl]prop-2-en-1-amine
SMILESC=C(Br)CNCc1c(Cl)cccc1S(C)(=O)=O
InChIInChI=1S/C11H13BrClNO2S/c1-8(12)6-14-7-9-10(13)4-3-5-11(9)17(2,15)16/h3-5,14H,1,6-7H2,2H3
InChIKeyNWXXFBKJAFAHJZ-UHFFFAOYSA-N
XLogP2.74
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.65
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-[(2-chloro-6-methylsulfonylphenyl)methylamino]ethyl]methanesulfonamide
CID 83170984
2-[(2-chloro-6-methylsulfonylphenyl)methylamino]ethanesulfonamide
CID 83170434
N-[(2-chloro-6-methylsulfonylphenyl)methyl]-1-(3-chlorophenyl)methanamine
CID 83169424
2-[(2-chloro-6-methylsulfonylphenyl)methylamino]-N-methylethanesulfonamide
CID 102674823
2-[(2-chloro-6-methylsulfonylphenyl)methylamino]ethyl carbamate
CID 83209467
4-bromo-N-[(2-chloro-6-methylsulfonylphenyl)methyl]aniline
CID 83169873
N-[(2-chloro-6-methylsulfonylphenyl)methyl]-2-ethylaniline
CID 83169174
(2R)-2-[(2-chloro-6-methylsulfonylphenyl)methylamino]propan-1-ol
CID 114983164
N-[(2-chloro-6-methylsulfonylphenyl)methyl]-2,2-dicyclopropylethanamine
CID 83169561
N-[(2-chloro-6-methylsulfonylphenyl)methyl]-1-(6-methyl-2-pyridinyl)methanamine
CID 83169313
2-[(2-chloro-6-methylsulfonylphenyl)methylamino]-N-ethylethanesulfonamide
CID 104589776
N-[(2-chloro-6-methylsulfonylphenyl)methyl]-3-ethenoxypropan-1-amine
CID 83170748

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(2-chloro-6-methylsulfonylphenyl)methyl]prop-2-en-1-amine?
The IUPAC name of 2-bromo-N-[(2-chloro-6-methylsulfonylphenyl)methyl]prop-2-en-1-amine (CID 104589766) is 2-bromo-N-[(2-chloro-6-methylsulfonylphenyl)methyl]prop-2-en-1-amine.
What is the SMILES notation for 2-bromo-N-[(2-chloro-6-methylsulfonylphenyl)methyl]prop-2-en-1-amine?
The canonical SMILES for 2-bromo-N-[(2-chloro-6-methylsulfonylphenyl)methyl]prop-2-en-1-amine is C=C(Br)CNCc1c(Cl)cccc1S(C)(=O)=O.
What is the InChIKey of 2-bromo-N-[(2-chloro-6-methylsulfonylphenyl)methyl]prop-2-en-1-amine?
The InChIKey is NWXXFBKJAFAHJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrClNO2S/c1-8(12)6-14-7-9-10(13)4-3-5-11(9)17(2,15)16/h3-5,14H,1,6-7H2,2H3.
What are the key properties of 2-bromo-N-[(2-chloro-6-methylsulfonylphenyl)methyl]prop-2-en-1-amine?
2-bromo-N-[(2-chloro-6-methylsulfonylphenyl)methyl]prop-2-en-1-amine has a molecular weight of 338.65 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(2-chloro-6-methylsulfonylphenyl)methyl]prop-2-en-1-amine is sourced from PubChem (CID 104589766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).