N-(1-ethyltetrazol-5-yl)-2,4-dimethyl-3-[(S)-methylsulfinyl]benzamide

C13H17N5O2S — CID 125464621

IUPACN-(1-ethyltetrazol-5-yl)-2,4-dimethyl-3-[(S)-methylsulfinyl]benzamide
SMILESCCn1nnnc1NC(=O)c1ccc(C)c([S@](C)=O)c1C
InChIInChI=1S/C13H17N5O2S/c1-5-18-13(15-16-17-18)14-12(19)10-7-6-8(2)11(9(10)3)21(4)20/h6-7H,5H2,1-4H3,(H,14,15,17,19)/t21-/m0/s1
InChIKeyIYAJEIWVLLKICZ-NRFANRHFSA-N
MW307.38 g/mol
LogP1.30
Rot. Bonds4

About N-(1-ethyltetrazol-5-yl)-2,4-dimethyl-3-[(S)-methylsulfinyl]benzamide

N-(1-ethyltetrazol-5-yl)-2,4-dimethyl-3-[(S)-methylsulfinyl]benzamide (PubChem CID 125464621) has the molecular formula C13H17N5O2S and a molecular weight of 307.38 g/mol. Its IUPAC name is N-(1-ethyltetrazol-5-yl)-2,4-dimethyl-3-[(S)-methylsulfinyl]benzamide.

Molecular Properties

Compound NameN-(1-ethyltetrazol-5-yl)-2,4-dimethyl-3-[(S)-methylsulfinyl]benzamide
PubChem CID125464621
Molecular FormulaC13H17N5O2S
Molecular Weight307.38 g/mol
Exact Mass307.11
IUPAC NameN-(1-ethyltetrazol-5-yl)-2,4-dimethyl-3-[(S)-methylsulfinyl]benzamide
SMILESCCn1nnnc1NC(=O)c1ccc(C)c([S@](C)=O)c1C
InChIInChI=1S/C13H17N5O2S/c1-5-18-13(15-16-17-18)14-12(19)10-7-6-8(2)11(9(10)3)21(4)20/h6-7H,5H2,1-4H3,(H,14,15,17,19)/t21-/m0/s1
InChIKeyIYAJEIWVLLKICZ-NRFANRHFSA-N
XLogP1.30
TPSA89.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1-ethyltetrazol-5-yl)-2,4-dimethyl-3-[(S)-methylsulfinyl]benzamide?
The IUPAC name of N-(1-ethyltetrazol-5-yl)-2,4-dimethyl-3-[(S)-methylsulfinyl]benzamide (CID 125464621) is N-(1-ethyltetrazol-5-yl)-2,4-dimethyl-3-[(S)-methylsulfinyl]benzamide.
What is the SMILES notation for N-(1-ethyltetrazol-5-yl)-2,4-dimethyl-3-[(S)-methylsulfinyl]benzamide?
The canonical SMILES for N-(1-ethyltetrazol-5-yl)-2,4-dimethyl-3-[(S)-methylsulfinyl]benzamide is CCn1nnnc1NC(=O)c1ccc(C)c([S@](C)=O)c1C.
What is the InChIKey of N-(1-ethyltetrazol-5-yl)-2,4-dimethyl-3-[(S)-methylsulfinyl]benzamide?
The InChIKey is IYAJEIWVLLKICZ-NRFANRHFSA-N. The full InChI is InChI=1S/C13H17N5O2S/c1-5-18-13(15-16-17-18)14-12(19)10-7-6-8(2)11(9(10)3)21(4)20/h6-7H,5H2,1-4H3,(H,14,15,17,19)/t21-/m0/s1.
What are the key properties of N-(1-ethyltetrazol-5-yl)-2,4-dimethyl-3-[(S)-methylsulfinyl]benzamide?
N-(1-ethyltetrazol-5-yl)-2,4-dimethyl-3-[(S)-methylsulfinyl]benzamide has a molecular weight of 307.38 g/mol, XLogP of 1.30, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-ethyltetrazol-5-yl)-2,4-dimethyl-3-[(S)-methylsulfinyl]benzamide is sourced from PubChem (CID 125464621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).