2-[(4-bromophenyl)methylsulfonyl]-N,N-dimethylethanamine

C11H16BrNO2S — CID 72793907

IUPAC2-[(4-bromophenyl)methylsulfonyl]-N,N-dimethylethanamine
SMILESCN(C)CCS(=O)(=O)Cc1ccc(Br)cc1
InChIInChI=1S/C11H16BrNO2S/c1-13(2)7-8-16(14,15)9-10-3-5-11(12)6-4-10/h3-6H,7-9H2,1-2H3
InChIKeyNYZMPNZJUXKRFO-UHFFFAOYSA-N
MW306.22 g/mol
LogP1.93
Rot. Bonds5

About 2-[(4-bromophenyl)methylsulfonyl]-N,N-dimethylethanamine

2-[(4-bromophenyl)methylsulfonyl]-N,N-dimethylethanamine (PubChem CID 72793907) has the molecular formula C11H16BrNO2S and a molecular weight of 306.22 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methylsulfonyl]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[(4-bromophenyl)methylsulfonyl]-N,N-dimethylethanamine
PubChem CID72793907
Molecular FormulaC11H16BrNO2S
Molecular Weight306.22 g/mol
Exact Mass305.01
IUPAC Name2-[(4-bromophenyl)methylsulfonyl]-N,N-dimethylethanamine
SMILESCN(C)CCS(=O)(=O)Cc1ccc(Br)cc1
InChIInChI=1S/C11H16BrNO2S/c1-13(2)7-8-16(14,15)9-10-3-5-11(12)6-4-10/h3-6H,7-9H2,1-2H3
InChIKeyNYZMPNZJUXKRFO-UHFFFAOYSA-N
XLogP1.93
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.22
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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1-{2-[(4-Bromobenzyl}sulfonyl]ethyl}pyrrolidine
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1-[2-[(4-Bromophenyl)methylsulfonyl]ethyl]-1-methylpyrrolidin-1-ium iodide
CID 73053506
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CID 9884806
1-Bromo-4-((methylsulfonyl)methyl)benzene
CID 2761415
1-(4-bromophenyl)-N-[2-(diethylamino)ethyl]methanesulfonamide
CID 72704499
3-[(4-Bromophenyl)methylsulfonyl]propyl-trimethylazanium iodide
CID 76313980
4-[3-[(4-Bromophenyl)methylsulfonyl]propyl]morpholine
CID 76332114
3-[(4-bromophenyl)methylsulfonyl]-N,N-dimethylpropan-1-amine
CID 76335735
1-(4-Bromophenyl)-N-propylmethanesulfonamide
CID 17741333
2-[(4-Bromophenyl)methylsulfonyl]ethyl-trimethylazanium;methanesulfonate
CID 73053476

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methylsulfonyl]-N,N-dimethylethanamine?
The IUPAC name of 2-[(4-bromophenyl)methylsulfonyl]-N,N-dimethylethanamine (CID 72793907) is 2-[(4-bromophenyl)methylsulfonyl]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[(4-bromophenyl)methylsulfonyl]-N,N-dimethylethanamine?
The canonical SMILES for 2-[(4-bromophenyl)methylsulfonyl]-N,N-dimethylethanamine is CN(C)CCS(=O)(=O)Cc1ccc(Br)cc1.
What is the InChIKey of 2-[(4-bromophenyl)methylsulfonyl]-N,N-dimethylethanamine?
The InChIKey is NYZMPNZJUXKRFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrNO2S/c1-13(2)7-8-16(14,15)9-10-3-5-11(12)6-4-10/h3-6H,7-9H2,1-2H3.
What are the key properties of 2-[(4-bromophenyl)methylsulfonyl]-N,N-dimethylethanamine?
2-[(4-bromophenyl)methylsulfonyl]-N,N-dimethylethanamine has a molecular weight of 306.22 g/mol, XLogP of 1.93, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)methylsulfonyl]-N,N-dimethylethanamine is sourced from PubChem (CID 72793907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).