1-[2-bromo-5-(chloromethyl)-3-methylphenyl]sulfonyl-2-propan-2-ylpyrrolidine

C15H21BrClNO2S — CID 114363666

IUPAC1-[2-bromo-5-(chloromethyl)-3-methylphenyl]sulfonyl-2-propan-2-ylpyrrolidine
SMILESCc1cc(CCl)cc(S(=O)(=O)N2CCCC2C(C)C)c1Br
InChIInChI=1S/C15H21BrClNO2S/c1-10(2)13-5-4-6-18(13)21(19,20)14-8-12(9-17)7-11(3)15(14)16/h7-8,10,13H,4-6,9H2,1-3H3
InChIKeyOJNGEPZEGAIBCE-UHFFFAOYSA-N
MW394.76 g/mol
LogP4.31
Rot. Bonds4

About 1-[2-bromo-5-(chloromethyl)-3-methylphenyl]sulfonyl-2-propan-2-ylpyrrolidine

1-[2-bromo-5-(chloromethyl)-3-methylphenyl]sulfonyl-2-propan-2-ylpyrrolidine (PubChem CID 114363666) has the molecular formula C15H21BrClNO2S and a molecular weight of 394.76 g/mol. Its IUPAC name is 1-[2-bromo-5-(chloromethyl)-3-methylphenyl]sulfonyl-2-propan-2-ylpyrrolidine.

Molecular Properties

Compound Name1-[2-bromo-5-(chloromethyl)-3-methylphenyl]sulfonyl-2-propan-2-ylpyrrolidine
PubChem CID114363666
Molecular FormulaC15H21BrClNO2S
Molecular Weight394.76 g/mol
Exact Mass393.02
IUPAC Name1-[2-bromo-5-(chloromethyl)-3-methylphenyl]sulfonyl-2-propan-2-ylpyrrolidine
SMILESCc1cc(CCl)cc(S(=O)(=O)N2CCCC2C(C)C)c1Br
InChIInChI=1S/C15H21BrClNO2S/c1-10(2)13-5-4-6-18(13)21(19,20)14-8-12(9-17)7-11(3)15(14)16/h7-8,10,13H,4-6,9H2,1-3H3
InChIKeyOJNGEPZEGAIBCE-UHFFFAOYSA-N
XLogP4.31
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.76
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-bromo-5-(chloromethyl)-3-methylphenyl]sulfonyl-2-propan-2-ylpyrrolidine?
The IUPAC name of 1-[2-bromo-5-(chloromethyl)-3-methylphenyl]sulfonyl-2-propan-2-ylpyrrolidine (CID 114363666) is 1-[2-bromo-5-(chloromethyl)-3-methylphenyl]sulfonyl-2-propan-2-ylpyrrolidine.
What is the SMILES notation for 1-[2-bromo-5-(chloromethyl)-3-methylphenyl]sulfonyl-2-propan-2-ylpyrrolidine?
The canonical SMILES for 1-[2-bromo-5-(chloromethyl)-3-methylphenyl]sulfonyl-2-propan-2-ylpyrrolidine is Cc1cc(CCl)cc(S(=O)(=O)N2CCCC2C(C)C)c1Br.
What is the InChIKey of 1-[2-bromo-5-(chloromethyl)-3-methylphenyl]sulfonyl-2-propan-2-ylpyrrolidine?
The InChIKey is OJNGEPZEGAIBCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrClNO2S/c1-10(2)13-5-4-6-18(13)21(19,20)14-8-12(9-17)7-11(3)15(14)16/h7-8,10,13H,4-6,9H2,1-3H3.
What are the key properties of 1-[2-bromo-5-(chloromethyl)-3-methylphenyl]sulfonyl-2-propan-2-ylpyrrolidine?
1-[2-bromo-5-(chloromethyl)-3-methylphenyl]sulfonyl-2-propan-2-ylpyrrolidine has a molecular weight of 394.76 g/mol, XLogP of 4.31, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-bromo-5-(chloromethyl)-3-methylphenyl]sulfonyl-2-propan-2-ylpyrrolidine is sourced from PubChem (CID 114363666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).