1-(4-bromo-3-methylphenyl)sulfonyl-2-phenylpyrrolidine

C17H18BrNO2S — CID 138991943

IUPAC1-(4-bromo-3-methylphenyl)sulfonyl-2-phenylpyrrolidine
SMILESCc1cc(S(=O)(=O)N2CCCC2c2ccccc2)ccc1Br
InChIInChI=1S/C17H18BrNO2S/c1-13-12-15(9-10-16(13)18)22(20,21)19-11-5-8-17(19)14-6-3-2-4-7-14/h2-4,6-7,9-10,12,17H,5,8,11H2,1H3
InChIKeyMKOVUSWJKIQUEA-UHFFFAOYSA-N
MW380.31 g/mol
LogP4.28
Rot. Bonds3

About 1-(4-bromo-3-methylphenyl)sulfonyl-2-phenylpyrrolidine

1-(4-bromo-3-methylphenyl)sulfonyl-2-phenylpyrrolidine (PubChem CID 138991943) has the molecular formula C17H18BrNO2S and a molecular weight of 380.31 g/mol. Its IUPAC name is 1-(4-bromo-3-methylphenyl)sulfonyl-2-phenylpyrrolidine.

Molecular Properties

Compound Name1-(4-bromo-3-methylphenyl)sulfonyl-2-phenylpyrrolidine
PubChem CID138991943
Molecular FormulaC17H18BrNO2S
Molecular Weight380.31 g/mol
Exact Mass379.02
IUPAC Name1-(4-bromo-3-methylphenyl)sulfonyl-2-phenylpyrrolidine
SMILESCc1cc(S(=O)(=O)N2CCCC2c2ccccc2)ccc1Br
InChIInChI=1S/C17H18BrNO2S/c1-13-12-15(9-10-16(13)18)22(20,21)19-11-5-8-17(19)14-6-3-2-4-7-14/h2-4,6-7,9-10,12,17H,5,8,11H2,1H3
InChIKeyMKOVUSWJKIQUEA-UHFFFAOYSA-N
XLogP4.28
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.31
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-methylphenyl)sulfonyl-2-phenylpyrrolidine?
The IUPAC name of 1-(4-bromo-3-methylphenyl)sulfonyl-2-phenylpyrrolidine (CID 138991943) is 1-(4-bromo-3-methylphenyl)sulfonyl-2-phenylpyrrolidine.
What is the SMILES notation for 1-(4-bromo-3-methylphenyl)sulfonyl-2-phenylpyrrolidine?
The canonical SMILES for 1-(4-bromo-3-methylphenyl)sulfonyl-2-phenylpyrrolidine is Cc1cc(S(=O)(=O)N2CCCC2c2ccccc2)ccc1Br.
What is the InChIKey of 1-(4-bromo-3-methylphenyl)sulfonyl-2-phenylpyrrolidine?
The InChIKey is MKOVUSWJKIQUEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrNO2S/c1-13-12-15(9-10-16(13)18)22(20,21)19-11-5-8-17(19)14-6-3-2-4-7-14/h2-4,6-7,9-10,12,17H,5,8,11H2,1H3.
What are the key properties of 1-(4-bromo-3-methylphenyl)sulfonyl-2-phenylpyrrolidine?
1-(4-bromo-3-methylphenyl)sulfonyl-2-phenylpyrrolidine has a molecular weight of 380.31 g/mol, XLogP of 4.28, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-methylphenyl)sulfonyl-2-phenylpyrrolidine is sourced from PubChem (CID 138991943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).