2-bromo-5-chloro-3-pyrrolidin-1-ylsulfonylaniline

C10H12BrClN2O2S — CID 55152147

IUPAC2-bromo-5-chloro-3-pyrrolidin-1-ylsulfonylaniline
SMILESNc1cc(Cl)cc(S(=O)(=O)N2CCCC2)c1Br
InChIInChI=1S/C10H12BrClN2O2S/c11-10-8(13)5-7(12)6-9(10)17(15,16)14-3-1-2-4-14/h5-6H,1-4,13H2
InChIKeyQKBSYSXHTRLLCW-UHFFFAOYSA-N
MW339.64 g/mol
LogP2.47
Rot. Bonds2

About 2-bromo-5-chloro-3-pyrrolidin-1-ylsulfonylaniline

2-bromo-5-chloro-3-pyrrolidin-1-ylsulfonylaniline (PubChem CID 55152147) has the molecular formula C10H12BrClN2O2S and a molecular weight of 339.64 g/mol. Its IUPAC name is 2-bromo-5-chloro-3-pyrrolidin-1-ylsulfonylaniline.

Molecular Properties

Compound Name2-bromo-5-chloro-3-pyrrolidin-1-ylsulfonylaniline
PubChem CID55152147
Molecular FormulaC10H12BrClN2O2S
Molecular Weight339.64 g/mol
Exact Mass337.95
IUPAC Name2-bromo-5-chloro-3-pyrrolidin-1-ylsulfonylaniline
SMILESNc1cc(Cl)cc(S(=O)(=O)N2CCCC2)c1Br
InChIInChI=1S/C10H12BrClN2O2S/c11-10-8(13)5-7(12)6-9(10)17(15,16)14-3-1-2-4-14/h5-6H,1-4,13H2
InChIKeyQKBSYSXHTRLLCW-UHFFFAOYSA-N
XLogP2.47
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.64
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-chloro-3-pyrrolidin-1-ylsulfonylaniline?
The IUPAC name of 2-bromo-5-chloro-3-pyrrolidin-1-ylsulfonylaniline (CID 55152147) is 2-bromo-5-chloro-3-pyrrolidin-1-ylsulfonylaniline.
What is the SMILES notation for 2-bromo-5-chloro-3-pyrrolidin-1-ylsulfonylaniline?
The canonical SMILES for 2-bromo-5-chloro-3-pyrrolidin-1-ylsulfonylaniline is Nc1cc(Cl)cc(S(=O)(=O)N2CCCC2)c1Br.
What is the InChIKey of 2-bromo-5-chloro-3-pyrrolidin-1-ylsulfonylaniline?
The InChIKey is QKBSYSXHTRLLCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrClN2O2S/c11-10-8(13)5-7(12)6-9(10)17(15,16)14-3-1-2-4-14/h5-6H,1-4,13H2.
What are the key properties of 2-bromo-5-chloro-3-pyrrolidin-1-ylsulfonylaniline?
2-bromo-5-chloro-3-pyrrolidin-1-ylsulfonylaniline has a molecular weight of 339.64 g/mol, XLogP of 2.47, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-chloro-3-pyrrolidin-1-ylsulfonylaniline is sourced from PubChem (CID 55152147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).