3-amino-5-(1,4-thiazepan-4-yl)benzenesulfonamide

C11H17N3O2S2 — CID 61419235

IUPAC3-amino-5-(1,4-thiazepan-4-yl)benzenesulfonamide
SMILESNc1cc(N2CCCSCC2)cc(S(N)(=O)=O)c1
InChIInChI=1S/C11H17N3O2S2/c12-9-6-10(8-11(7-9)18(13,15)16)14-2-1-4-17-5-3-14/h6-8H,1-5,12H2,(H2,13,15,16)
InChIKeyVKESSARABOBDGU-UHFFFAOYSA-N
MW287.41 g/mol
LogP0.86
Rot. Bonds2

About 3-amino-5-(1,4-thiazepan-4-yl)benzenesulfonamide

3-amino-5-(1,4-thiazepan-4-yl)benzenesulfonamide (PubChem CID 61419235) has the molecular formula C11H17N3O2S2 and a molecular weight of 287.41 g/mol. Its IUPAC name is 3-amino-5-(1,4-thiazepan-4-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-amino-5-(1,4-thiazepan-4-yl)benzenesulfonamide
PubChem CID61419235
Molecular FormulaC11H17N3O2S2
Molecular Weight287.41 g/mol
Exact Mass287.08
IUPAC Name3-amino-5-(1,4-thiazepan-4-yl)benzenesulfonamide
SMILESNc1cc(N2CCCSCC2)cc(S(N)(=O)=O)c1
InChIInChI=1S/C11H17N3O2S2/c12-9-6-10(8-11(7-9)18(13,15)16)14-2-1-4-17-5-3-14/h6-8H,1-5,12H2,(H2,13,15,16)
InChIKeyVKESSARABOBDGU-UHFFFAOYSA-N
XLogP0.86
TPSA89.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.41
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-amino-5-(1,4-thiazepan-4-yl)benzenesulfonamide?
The IUPAC name of 3-amino-5-(1,4-thiazepan-4-yl)benzenesulfonamide (CID 61419235) is 3-amino-5-(1,4-thiazepan-4-yl)benzenesulfonamide.
What is the SMILES notation for 3-amino-5-(1,4-thiazepan-4-yl)benzenesulfonamide?
The canonical SMILES for 3-amino-5-(1,4-thiazepan-4-yl)benzenesulfonamide is Nc1cc(N2CCCSCC2)cc(S(N)(=O)=O)c1.
What is the InChIKey of 3-amino-5-(1,4-thiazepan-4-yl)benzenesulfonamide?
The InChIKey is VKESSARABOBDGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O2S2/c12-9-6-10(8-11(7-9)18(13,15)16)14-2-1-4-17-5-3-14/h6-8H,1-5,12H2,(H2,13,15,16).
What are the key properties of 3-amino-5-(1,4-thiazepan-4-yl)benzenesulfonamide?
3-amino-5-(1,4-thiazepan-4-yl)benzenesulfonamide has a molecular weight of 287.41 g/mol, XLogP of 0.86, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-(1,4-thiazepan-4-yl)benzenesulfonamide is sourced from PubChem (CID 61419235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).