4-fluoro-N-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]benzenesulfonamide

C15H14FN5O2S2 — CID 2222606

IUPAC4-fluoro-N-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]benzenesulfonamide
SMILESO=S(=O)(NCCSc1nnnn1-c1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C15H14FN5O2S2/c16-12-6-8-14(9-7-12)25(22,23)17-10-11-24-15-18-19-20-21(15)13-4-2-1-3-5-13/h1-9,17H,10-11H2
InChIKeyMDEPYEMVTYJUPQ-UHFFFAOYSA-N
MW379.44 g/mol
LogP1.87
Rot. Bonds7

About 4-fluoro-N-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]benzenesulfonamide

4-fluoro-N-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]benzenesulfonamide (PubChem CID 2222606) has the molecular formula C15H14FN5O2S2 and a molecular weight of 379.44 g/mol. Its IUPAC name is 4-fluoro-N-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-N-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]benzenesulfonamide
PubChem CID2222606
Molecular FormulaC15H14FN5O2S2
Molecular Weight379.44 g/mol
Exact Mass379.06
IUPAC Name4-fluoro-N-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]benzenesulfonamide
SMILESO=S(=O)(NCCSc1nnnn1-c1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C15H14FN5O2S2/c16-12-6-8-14(9-7-12)25(22,23)17-10-11-24-15-18-19-20-21(15)13-4-2-1-3-5-13/h1-9,17H,10-11H2
InChIKeyMDEPYEMVTYJUPQ-UHFFFAOYSA-N
XLogP1.87
TPSA89.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]benzenesulfonamide?
The IUPAC name of 4-fluoro-N-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]benzenesulfonamide (CID 2222606) is 4-fluoro-N-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]benzenesulfonamide.
What is the SMILES notation for 4-fluoro-N-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]benzenesulfonamide?
The canonical SMILES for 4-fluoro-N-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]benzenesulfonamide is O=S(=O)(NCCSc1nnnn1-c1ccccc1)c1ccc(F)cc1.
What is the InChIKey of 4-fluoro-N-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]benzenesulfonamide?
The InChIKey is MDEPYEMVTYJUPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FN5O2S2/c16-12-6-8-14(9-7-12)25(22,23)17-10-11-24-15-18-19-20-21(15)13-4-2-1-3-5-13/h1-9,17H,10-11H2.
What are the key properties of 4-fluoro-N-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]benzenesulfonamide?
4-fluoro-N-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]benzenesulfonamide has a molecular weight of 379.44 g/mol, XLogP of 1.87, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]benzenesulfonamide is sourced from PubChem (CID 2222606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).