2-(azepan-1-ylsulfonyl)-3-fluoro-5-nitroaniline

C12H16FN3O4S — CID 62149876

IUPAC2-(azepan-1-ylsulfonyl)-3-fluoro-5-nitroaniline
SMILESNc1cc([N+](=O)[O-])cc(F)c1S(=O)(=O)N1CCCCCC1
InChIInChI=1S/C12H16FN3O4S/c13-10-7-9(16(17)18)8-11(14)12(10)21(19,20)15-5-3-1-2-4-6-15/h7-8H,1-6,14H2
InChIKeyUNHMGANMPWICMU-UHFFFAOYSA-N
MW317.34 g/mol
LogP1.88
Rot. Bonds3

About 2-(azepan-1-ylsulfonyl)-3-fluoro-5-nitroaniline

2-(azepan-1-ylsulfonyl)-3-fluoro-5-nitroaniline (PubChem CID 62149876) has the molecular formula C12H16FN3O4S and a molecular weight of 317.34 g/mol. Its IUPAC name is 2-(azepan-1-ylsulfonyl)-3-fluoro-5-nitroaniline.

Molecular Properties

Compound Name2-(azepan-1-ylsulfonyl)-3-fluoro-5-nitroaniline
PubChem CID62149876
Molecular FormulaC12H16FN3O4S
Molecular Weight317.34 g/mol
Exact Mass317.08
IUPAC Name2-(azepan-1-ylsulfonyl)-3-fluoro-5-nitroaniline
SMILESNc1cc([N+](=O)[O-])cc(F)c1S(=O)(=O)N1CCCCCC1
InChIInChI=1S/C12H16FN3O4S/c13-10-7-9(16(17)18)8-11(14)12(10)21(19,20)15-5-3-1-2-4-6-15/h7-8H,1-6,14H2
InChIKeyUNHMGANMPWICMU-UHFFFAOYSA-N
XLogP1.88
TPSA106.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-ylsulfonyl)-3-fluoro-5-nitroaniline?
The IUPAC name of 2-(azepan-1-ylsulfonyl)-3-fluoro-5-nitroaniline (CID 62149876) is 2-(azepan-1-ylsulfonyl)-3-fluoro-5-nitroaniline.
What is the SMILES notation for 2-(azepan-1-ylsulfonyl)-3-fluoro-5-nitroaniline?
The canonical SMILES for 2-(azepan-1-ylsulfonyl)-3-fluoro-5-nitroaniline is Nc1cc([N+](=O)[O-])cc(F)c1S(=O)(=O)N1CCCCCC1.
What is the InChIKey of 2-(azepan-1-ylsulfonyl)-3-fluoro-5-nitroaniline?
The InChIKey is UNHMGANMPWICMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FN3O4S/c13-10-7-9(16(17)18)8-11(14)12(10)21(19,20)15-5-3-1-2-4-6-15/h7-8H,1-6,14H2.
What are the key properties of 2-(azepan-1-ylsulfonyl)-3-fluoro-5-nitroaniline?
2-(azepan-1-ylsulfonyl)-3-fluoro-5-nitroaniline has a molecular weight of 317.34 g/mol, XLogP of 1.88, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-ylsulfonyl)-3-fluoro-5-nitroaniline is sourced from PubChem (CID 62149876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).