N-(1H-indazol-5-yl)-2-sulfanylethanesulfonamide

C9H11N3O2S2 — CID 164946689

IUPACN-(1H-indazol-5-yl)-2-sulfanylethanesulfonamide
SMILESO=S(=O)(CCS)Nc1ccc2[nH]ncc2c1
InChIInChI=1S/C9H11N3O2S2/c13-16(14,4-3-15)12-8-1-2-9-7(5-8)6-10-11-9/h1-2,5-6,12,15H,3-4H2,(H,10,11)
InChIKeyZESRMHMPFWTZPJ-UHFFFAOYSA-N
MW257.34 g/mol
LogP1.23
Rot. Bonds4

About N-(1H-indazol-5-yl)-2-sulfanylethanesulfonamide

N-(1H-indazol-5-yl)-2-sulfanylethanesulfonamide (PubChem CID 164946689) has the molecular formula C9H11N3O2S2 and a molecular weight of 257.34 g/mol. Its IUPAC name is N-(1H-indazol-5-yl)-2-sulfanylethanesulfonamide.

Molecular Properties

Compound NameN-(1H-indazol-5-yl)-2-sulfanylethanesulfonamide
PubChem CID164946689
Molecular FormulaC9H11N3O2S2
Molecular Weight257.34 g/mol
Exact Mass257.03
IUPAC NameN-(1H-indazol-5-yl)-2-sulfanylethanesulfonamide
SMILESO=S(=O)(CCS)Nc1ccc2[nH]ncc2c1
InChIInChI=1S/C9H11N3O2S2/c13-16(14,4-3-15)12-8-1-2-9-7(5-8)6-10-11-9/h1-2,5-6,12,15H,3-4H2,(H,10,11)
InChIKeyZESRMHMPFWTZPJ-UHFFFAOYSA-N
XLogP1.23
TPSA74.85 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.34
LogP ≤ 51.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(1H-indazol-5-yl)-2-sulfanylethanesulfonamide?
The IUPAC name of N-(1H-indazol-5-yl)-2-sulfanylethanesulfonamide (CID 164946689) is N-(1H-indazol-5-yl)-2-sulfanylethanesulfonamide.
What is the SMILES notation for N-(1H-indazol-5-yl)-2-sulfanylethanesulfonamide?
The canonical SMILES for N-(1H-indazol-5-yl)-2-sulfanylethanesulfonamide is O=S(=O)(CCS)Nc1ccc2[nH]ncc2c1.
What is the InChIKey of N-(1H-indazol-5-yl)-2-sulfanylethanesulfonamide?
The InChIKey is ZESRMHMPFWTZPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O2S2/c13-16(14,4-3-15)12-8-1-2-9-7(5-8)6-10-11-9/h1-2,5-6,12,15H,3-4H2,(H,10,11).
What are the key properties of N-(1H-indazol-5-yl)-2-sulfanylethanesulfonamide?
N-(1H-indazol-5-yl)-2-sulfanylethanesulfonamide has a molecular weight of 257.34 g/mol, XLogP of 1.23, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-indazol-5-yl)-2-sulfanylethanesulfonamide is sourced from PubChem (CID 164946689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).