3-(azepan-1-ylsulfonyl)-5-chloro-4-fluoroaniline

C12H16ClFN2O2S — CID 43257099

IUPAC3-(azepan-1-ylsulfonyl)-5-chloro-4-fluoroaniline
SMILESNc1cc(Cl)c(F)c(S(=O)(=O)N2CCCCCC2)c1
InChIInChI=1S/C12H16ClFN2O2S/c13-10-7-9(15)8-11(12(10)14)19(17,18)16-5-3-1-2-4-6-16/h7-8H,1-6,15H2
InChIKeyBTUAAVNVBLQTII-UHFFFAOYSA-N
MW306.79 g/mol
LogP2.63
Rot. Bonds2

About 3-(azepan-1-ylsulfonyl)-5-chloro-4-fluoroaniline

3-(azepan-1-ylsulfonyl)-5-chloro-4-fluoroaniline (PubChem CID 43257099) has the molecular formula C12H16ClFN2O2S and a molecular weight of 306.79 g/mol. Its IUPAC name is 3-(azepan-1-ylsulfonyl)-5-chloro-4-fluoroaniline.

Molecular Properties

Compound Name3-(azepan-1-ylsulfonyl)-5-chloro-4-fluoroaniline
PubChem CID43257099
Molecular FormulaC12H16ClFN2O2S
Molecular Weight306.79 g/mol
Exact Mass306.06
IUPAC Name3-(azepan-1-ylsulfonyl)-5-chloro-4-fluoroaniline
SMILESNc1cc(Cl)c(F)c(S(=O)(=O)N2CCCCCC2)c1
InChIInChI=1S/C12H16ClFN2O2S/c13-10-7-9(15)8-11(12(10)14)19(17,18)16-5-3-1-2-4-6-16/h7-8H,1-6,15H2
InChIKeyBTUAAVNVBLQTII-UHFFFAOYSA-N
XLogP2.63
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.79
LogP ≤ 52.63
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)-5-chloro-4-fluoroaniline?
The IUPAC name of 3-(azepan-1-ylsulfonyl)-5-chloro-4-fluoroaniline (CID 43257099) is 3-(azepan-1-ylsulfonyl)-5-chloro-4-fluoroaniline.
What is the SMILES notation for 3-(azepan-1-ylsulfonyl)-5-chloro-4-fluoroaniline?
The canonical SMILES for 3-(azepan-1-ylsulfonyl)-5-chloro-4-fluoroaniline is Nc1cc(Cl)c(F)c(S(=O)(=O)N2CCCCCC2)c1.
What is the InChIKey of 3-(azepan-1-ylsulfonyl)-5-chloro-4-fluoroaniline?
The InChIKey is BTUAAVNVBLQTII-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClFN2O2S/c13-10-7-9(15)8-11(12(10)14)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)-5-chloro-4-fluoroaniline?
3-(azepan-1-ylsulfonyl)-5-chloro-4-fluoroaniline has a molecular weight of 306.79 g/mol, XLogP of 2.63, 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)-5-chloro-4-fluoroaniline is sourced from PubChem (CID 43257099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).