1-[2-bromo-4-(chloromethyl)phenyl]sulfonyl-3-methoxypyrrolidine

C12H15BrClNO3S — CID 103541208

IUPAC1-[2-bromo-4-(chloromethyl)phenyl]sulfonyl-3-methoxypyrrolidine
SMILESCOC1CCN(S(=O)(=O)c2ccc(CCl)cc2Br)C1
InChIInChI=1S/C12H15BrClNO3S/c1-18-10-4-5-15(8-10)19(16,17)12-3-2-9(7-14)6-11(12)13/h2-3,6,10H,4-5,7-8H2,1H3
InChIKeyGVDSLAUHDWPZIB-UHFFFAOYSA-N
MW368.68 g/mol
LogP2.60
Rot. Bonds4

About 1-[2-bromo-4-(chloromethyl)phenyl]sulfonyl-3-methoxypyrrolidine

1-[2-bromo-4-(chloromethyl)phenyl]sulfonyl-3-methoxypyrrolidine (PubChem CID 103541208) has the molecular formula C12H15BrClNO3S and a molecular weight of 368.68 g/mol. Its IUPAC name is 1-[2-bromo-4-(chloromethyl)phenyl]sulfonyl-3-methoxypyrrolidine.

Molecular Properties

Compound Name1-[2-bromo-4-(chloromethyl)phenyl]sulfonyl-3-methoxypyrrolidine
PubChem CID103541208
Molecular FormulaC12H15BrClNO3S
Molecular Weight368.68 g/mol
Exact Mass366.96
IUPAC Name1-[2-bromo-4-(chloromethyl)phenyl]sulfonyl-3-methoxypyrrolidine
SMILESCOC1CCN(S(=O)(=O)c2ccc(CCl)cc2Br)C1
InChIInChI=1S/C12H15BrClNO3S/c1-18-10-4-5-15(8-10)19(16,17)12-3-2-9(7-14)6-11(12)13/h2-3,6,10H,4-5,7-8H2,1H3
InChIKeyGVDSLAUHDWPZIB-UHFFFAOYSA-N
XLogP2.60
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.68
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-bromo-4-(chloromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 115562774
[3-bromo-5-(3-methoxypyrrolidin-1-yl)sulfonyl-4-methylphenyl]methanol
CID 103541087
1-[[4-(chloromethyl)phenyl]methylsulfonyl]-3-methoxypyrrolidine
CID 103541220
1-[2,5-dichloro-3-(chloromethyl)phenyl]sulfonyl-3-methoxypyrrolidine
CID 103541205
1-[5-(chloromethyl)-2,3-dimethylphenyl]sulfonyl-3-methoxypiperidine
CID 102969093
1-[5-bromo-3-(chloromethyl)-2-fluorophenyl]sulfonyl-3-methoxypiperidine
CID 102969073
[3-bromo-4-(3,4-dimethoxypyrrolidin-1-yl)sulfonylphenyl]methanamine
CID 103541562
4-bromo-5-fluoro-2-(3-methoxypyrrolidin-1-yl)sulfonylaniline
CID 106492202
1-[3-(chloromethyl)-2,4-difluorophenyl]sulfonyl-3-methoxypiperidine
CID 102969102
5-methoxy-2-(3-methoxypyrrolidin-1-yl)sulfonylaniline
CID 103530263
1-[3-(chloromethyl)-4-fluorophenyl]sulfonyl-3-methoxypyrrolidine
CID 103541203
[3-(3-methoxypyrrolidin-1-yl)sulfonyl-4,5-dimethylphenyl]methanamine
CID 103541381

Frequently Asked Questions

What is the IUPAC name of 1-[2-bromo-4-(chloromethyl)phenyl]sulfonyl-3-methoxypyrrolidine?
The IUPAC name of 1-[2-bromo-4-(chloromethyl)phenyl]sulfonyl-3-methoxypyrrolidine (CID 103541208) is 1-[2-bromo-4-(chloromethyl)phenyl]sulfonyl-3-methoxypyrrolidine.
What is the SMILES notation for 1-[2-bromo-4-(chloromethyl)phenyl]sulfonyl-3-methoxypyrrolidine?
The canonical SMILES for 1-[2-bromo-4-(chloromethyl)phenyl]sulfonyl-3-methoxypyrrolidine is COC1CCN(S(=O)(=O)c2ccc(CCl)cc2Br)C1.
What is the InChIKey of 1-[2-bromo-4-(chloromethyl)phenyl]sulfonyl-3-methoxypyrrolidine?
The InChIKey is GVDSLAUHDWPZIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrClNO3S/c1-18-10-4-5-15(8-10)19(16,17)12-3-2-9(7-14)6-11(12)13/h2-3,6,10H,4-5,7-8H2,1H3.
What are the key properties of 1-[2-bromo-4-(chloromethyl)phenyl]sulfonyl-3-methoxypyrrolidine?
1-[2-bromo-4-(chloromethyl)phenyl]sulfonyl-3-methoxypyrrolidine has a molecular weight of 368.68 g/mol, XLogP of 2.60, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-bromo-4-(chloromethyl)phenyl]sulfonyl-3-methoxypyrrolidine is sourced from PubChem (CID 103541208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).