3-(4-bromophenyl)-1-methylsulfonylpyrrolidine;N,N-diethylethanamine

C17H29BrN2O2S — CID 90421780

IUPAC3-(4-bromophenyl)-1-methylsulfonylpyrrolidine;N,N-diethylethanamine
SMILESCCN(CC)CC.CS(=O)(=O)N1CCC(c2ccc(Br)cc2)C1
InChIInChI=1S/C11H14BrNO2S.C6H15N/c1-16(14,15)13-7-6-10(8-13)9-2-4-11(12)5-3-9;1-4-7(5-2)6-3/h2-5,10H,6-8H2,1H3;4-6H2,1-3H3
InChIKeyDJGNLDNMNWJMRS-UHFFFAOYSA-N
MW405.40 g/mol
LogP3.55
Rot. Bonds5

About 3-(4-bromophenyl)-1-methylsulfonylpyrrolidine;N,N-diethylethanamine

3-(4-bromophenyl)-1-methylsulfonylpyrrolidine;N,N-diethylethanamine (PubChem CID 90421780) has the molecular formula C17H29BrN2O2S and a molecular weight of 405.40 g/mol. Its IUPAC name is 3-(4-bromophenyl)-1-methylsulfonylpyrrolidine;N,N-diethylethanamine.

Molecular Properties

Compound Name3-(4-bromophenyl)-1-methylsulfonylpyrrolidine;N,N-diethylethanamine
PubChem CID90421780
Molecular FormulaC17H29BrN2O2S
Molecular Weight405.40 g/mol
Exact Mass404.11
IUPAC Name3-(4-bromophenyl)-1-methylsulfonylpyrrolidine;N,N-diethylethanamine
SMILESCCN(CC)CC.CS(=O)(=O)N1CCC(c2ccc(Br)cc2)C1
InChIInChI=1S/C11H14BrNO2S.C6H15N/c1-16(14,15)13-7-6-10(8-13)9-2-4-11(12)5-3-9;1-4-7(5-2)6-3/h2-5,10H,6-8H2,1H3;4-6H2,1-3H3
InChIKeyDJGNLDNMNWJMRS-UHFFFAOYSA-N
XLogP3.55
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.40
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-1-methylsulfonylpyrrolidine;N,N-diethylethanamine?
The IUPAC name of 3-(4-bromophenyl)-1-methylsulfonylpyrrolidine;N,N-diethylethanamine (CID 90421780) is 3-(4-bromophenyl)-1-methylsulfonylpyrrolidine;N,N-diethylethanamine.
What is the SMILES notation for 3-(4-bromophenyl)-1-methylsulfonylpyrrolidine;N,N-diethylethanamine?
The canonical SMILES for 3-(4-bromophenyl)-1-methylsulfonylpyrrolidine;N,N-diethylethanamine is CCN(CC)CC.CS(=O)(=O)N1CCC(c2ccc(Br)cc2)C1.
What is the InChIKey of 3-(4-bromophenyl)-1-methylsulfonylpyrrolidine;N,N-diethylethanamine?
The InChIKey is DJGNLDNMNWJMRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO2S.C6H15N/c1-16(14,15)13-7-6-10(8-13)9-2-4-11(12)5-3-9;1-4-7(5-2)6-3/h2-5,10H,6-8H2,1H3;4-6H2,1-3H3.
What are the key properties of 3-(4-bromophenyl)-1-methylsulfonylpyrrolidine;N,N-diethylethanamine?
3-(4-bromophenyl)-1-methylsulfonylpyrrolidine;N,N-diethylethanamine has a molecular weight of 405.40 g/mol, XLogP of 3.55, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-1-methylsulfonylpyrrolidine;N,N-diethylethanamine is sourced from PubChem (CID 90421780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).