3-(azepan-1-ylsulfonyl)-2-bromo-5-chloroaniline

C12H16BrClN2O2S — CID 55152524

IUPAC3-(azepan-1-ylsulfonyl)-2-bromo-5-chloroaniline
SMILESNc1cc(Cl)cc(S(=O)(=O)N2CCCCCC2)c1Br
InChIInChI=1S/C12H16BrClN2O2S/c13-12-10(15)7-9(14)8-11(12)19(17,18)16-5-3-1-2-4-6-16/h7-8H,1-6,15H2
InChIKeyJWZLYUDWFMBVSM-UHFFFAOYSA-N
MW367.70 g/mol
LogP3.25
Rot. Bonds2

About 3-(azepan-1-ylsulfonyl)-2-bromo-5-chloroaniline

3-(azepan-1-ylsulfonyl)-2-bromo-5-chloroaniline (PubChem CID 55152524) has the molecular formula C12H16BrClN2O2S and a molecular weight of 367.70 g/mol. Its IUPAC name is 3-(azepan-1-ylsulfonyl)-2-bromo-5-chloroaniline.

Molecular Properties

Compound Name3-(azepan-1-ylsulfonyl)-2-bromo-5-chloroaniline
PubChem CID55152524
Molecular FormulaC12H16BrClN2O2S
Molecular Weight367.70 g/mol
Exact Mass365.98
IUPAC Name3-(azepan-1-ylsulfonyl)-2-bromo-5-chloroaniline
SMILESNc1cc(Cl)cc(S(=O)(=O)N2CCCCCC2)c1Br
InChIInChI=1S/C12H16BrClN2O2S/c13-12-10(15)7-9(14)8-11(12)19(17,18)16-5-3-1-2-4-6-16/h7-8H,1-6,15H2
InChIKeyJWZLYUDWFMBVSM-UHFFFAOYSA-N
XLogP3.25
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.70
LogP ≤ 53.25
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 3-(azepan-1-ylsulfonyl)-2-bromo-5-chloroaniline?
The IUPAC name of 3-(azepan-1-ylsulfonyl)-2-bromo-5-chloroaniline (CID 55152524) is 3-(azepan-1-ylsulfonyl)-2-bromo-5-chloroaniline.
What is the SMILES notation for 3-(azepan-1-ylsulfonyl)-2-bromo-5-chloroaniline?
The canonical SMILES for 3-(azepan-1-ylsulfonyl)-2-bromo-5-chloroaniline is Nc1cc(Cl)cc(S(=O)(=O)N2CCCCCC2)c1Br.
What is the InChIKey of 3-(azepan-1-ylsulfonyl)-2-bromo-5-chloroaniline?
The InChIKey is JWZLYUDWFMBVSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrClN2O2S/c13-12-10(15)7-9(14)8-11(12)19(17,18)16-5-3-1-2-4-6-16/h7-8H,1-6,15H2.
What are the key properties of 3-(azepan-1-ylsulfonyl)-2-bromo-5-chloroaniline?
3-(azepan-1-ylsulfonyl)-2-bromo-5-chloroaniline has a molecular weight of 367.70 g/mol, XLogP of 3.25, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-1-ylsulfonyl)-2-bromo-5-chloroaniline is sourced from PubChem (CID 55152524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).