N-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]methanesulfonamide

C10H13N5O2S2 — CID 2222244

IUPACN-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]methanesulfonamide
SMILESCS(=O)(=O)NCCSc1nnnn1-c1ccccc1
InChIInChI=1S/C10H13N5O2S2/c1-19(16,17)11-7-8-18-10-12-13-14-15(10)9-5-3-2-4-6-9/h2-6,11H,7-8H2,1H3
InChIKeyACJCKTBULWPNCP-UHFFFAOYSA-N
MW299.38 g/mol
LogP0.30
Rot. Bonds6

About N-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]methanesulfonamide

N-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]methanesulfonamide (PubChem CID 2222244) has the molecular formula C10H13N5O2S2 and a molecular weight of 299.38 g/mol. Its IUPAC name is N-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]methanesulfonamide
PubChem CID2222244
Molecular FormulaC10H13N5O2S2
Molecular Weight299.38 g/mol
Exact Mass299.05
IUPAC NameN-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]methanesulfonamide
SMILESCS(=O)(=O)NCCSc1nnnn1-c1ccccc1
InChIInChI=1S/C10H13N5O2S2/c1-19(16,17)11-7-8-18-10-12-13-14-15(10)9-5-3-2-4-6-9/h2-6,11H,7-8H2,1H3
InChIKeyACJCKTBULWPNCP-UHFFFAOYSA-N
XLogP0.30
TPSA89.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.38
LogP ≤ 50.30
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 N-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]methanesulfonamide?
The IUPAC name of N-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]methanesulfonamide (CID 2222244) is N-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]methanesulfonamide.
What is the SMILES notation for N-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]methanesulfonamide?
The canonical SMILES for N-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]methanesulfonamide is CS(=O)(=O)NCCSc1nnnn1-c1ccccc1.
What is the InChIKey of N-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]methanesulfonamide?
The InChIKey is ACJCKTBULWPNCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N5O2S2/c1-19(16,17)11-7-8-18-10-12-13-14-15(10)9-5-3-2-4-6-9/h2-6,11H,7-8H2,1H3.
What are the key properties of N-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]methanesulfonamide?
N-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]methanesulfonamide has a molecular weight of 299.38 g/mol, XLogP of 0.30, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]methanesulfonamide is sourced from PubChem (CID 2222244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).