2-(azepan-1-ylsulfonyl)aniline;sulfuric acid

C12H20N2O6S2 — CID 134813449

IUPAC2-(azepan-1-ylsulfonyl)aniline;sulfuric acid
SMILESNc1ccccc1S(=O)(=O)N1CCCCCC1.O=S(=O)(O)O
InChIInChI=1S/C12H18N2O2S.H2O4S/c13-11-7-3-4-8-12(11)17(15,16)14-9-5-1-2-6-10-14;1-5(2,3)4/h3-4,7-8H,1-2,5-6,9-10,13H2;(H2,1,2,3,4)
InChIKeyXETAPMFLIGSEAD-UHFFFAOYSA-N
MW352.43 g/mol
LogP1.18
Rot. Bonds2

About 2-(azepan-1-ylsulfonyl)aniline;sulfuric acid

2-(azepan-1-ylsulfonyl)aniline;sulfuric acid (PubChem CID 134813449) has the molecular formula C12H20N2O6S2 and a molecular weight of 352.43 g/mol. Its IUPAC name is 2-(azepan-1-ylsulfonyl)aniline;sulfuric acid.

Molecular Properties

Compound Name2-(azepan-1-ylsulfonyl)aniline;sulfuric acid
PubChem CID134813449
Molecular FormulaC12H20N2O6S2
Molecular Weight352.43 g/mol
Exact Mass352.08
IUPAC Name2-(azepan-1-ylsulfonyl)aniline;sulfuric acid
SMILESNc1ccccc1S(=O)(=O)N1CCCCCC1.O=S(=O)(O)O
InChIInChI=1S/C12H18N2O2S.H2O4S/c13-11-7-3-4-8-12(11)17(15,16)14-9-5-1-2-6-10-14;1-5(2,3)4/h3-4,7-8H,1-2,5-6,9-10,13H2;(H2,1,2,3,4)
InChIKeyXETAPMFLIGSEAD-UHFFFAOYSA-N
XLogP1.18
TPSA138.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 51.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-ylsulfonyl)aniline;sulfuric acid?
The IUPAC name of 2-(azepan-1-ylsulfonyl)aniline;sulfuric acid (CID 134813449) is 2-(azepan-1-ylsulfonyl)aniline;sulfuric acid.
What is the SMILES notation for 2-(azepan-1-ylsulfonyl)aniline;sulfuric acid?
The canonical SMILES for 2-(azepan-1-ylsulfonyl)aniline;sulfuric acid is Nc1ccccc1S(=O)(=O)N1CCCCCC1.O=S(=O)(O)O.
What is the InChIKey of 2-(azepan-1-ylsulfonyl)aniline;sulfuric acid?
The InChIKey is XETAPMFLIGSEAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2S.H2O4S/c13-11-7-3-4-8-12(11)17(15,16)14-9-5-1-2-6-10-14;1-5(2,3)4/h3-4,7-8H,1-2,5-6,9-10,13H2;(H2,1,2,3,4).
What are the key properties of 2-(azepan-1-ylsulfonyl)aniline;sulfuric acid?
2-(azepan-1-ylsulfonyl)aniline;sulfuric acid has a molecular weight of 352.43 g/mol, XLogP of 1.18, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-ylsulfonyl)aniline;sulfuric acid is sourced from PubChem (CID 134813449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).