N-[2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylethyl]methanesulfonamide

C12H17N5O3S2 — CID 56803433

IUPACN-[2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylethyl]methanesulfonamide
SMILESCOc1ccc(Cn2nnnc2SCCNS(C)(=O)=O)cc1
InChIInChI=1S/C12H17N5O3S2/c1-20-11-5-3-10(4-6-11)9-17-12(14-15-16-17)21-8-7-13-22(2,18)19/h3-6,13H,7-9H2,1-2H3
InChIKeyGTSCALPCIUAQHT-UHFFFAOYSA-N
MW343.43 g/mol
LogP0.37
Rot. Bonds8

About N-[2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylethyl]methanesulfonamide

N-[2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylethyl]methanesulfonamide (PubChem CID 56803433) has the molecular formula C12H17N5O3S2 and a molecular weight of 343.43 g/mol. Its IUPAC name is N-[2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylethyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylethyl]methanesulfonamide
PubChem CID56803433
Molecular FormulaC12H17N5O3S2
Molecular Weight343.43 g/mol
Exact Mass343.08
IUPAC NameN-[2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylethyl]methanesulfonamide
SMILESCOc1ccc(Cn2nnnc2SCCNS(C)(=O)=O)cc1
InChIInChI=1S/C12H17N5O3S2/c1-20-11-5-3-10(4-6-11)9-17-12(14-15-16-17)21-8-7-13-22(2,18)19/h3-6,13H,7-9H2,1-2H3
InChIKeyGTSCALPCIUAQHT-UHFFFAOYSA-N
XLogP0.37
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylpropanenitrile
CID 24522665
2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanyl-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
CID 24519850
N-(4-acetylphenyl)-3-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylpropanamide
CID 55482188
2-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylmethyl]-5-methyl-1,3,4-oxadiazole
CID 18098906
2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanyl-1-pyrrolidin-1-ylethanone
CID 51244716
1-[(4-methoxyphenyl)methyl]-5-[(4-nitrophenyl)methylsulfanyl]tetrazole
CID 27091817
N-[(4-fluorophenyl)methyl]-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylacetamide
CID 27091861
5-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-1-[(4-methoxyphenyl)methyl]tetrazole
CID 55431609
4-chloro-N'-[2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylacetyl]benzohydrazide
CID 26387767
1-benzyl-5-(2-methylsulfonylethylsulfanyl)tetrazole
CID 47124187
N-(2,5-dichlorophenyl)-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylacetamide
CID 55432186
2-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylmethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole
CID 38841871

Frequently Asked Questions

What is the IUPAC name of N-[2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylethyl]methanesulfonamide?
The IUPAC name of N-[2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylethyl]methanesulfonamide (CID 56803433) is N-[2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylethyl]methanesulfonamide.
What is the SMILES notation for N-[2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylethyl]methanesulfonamide?
The canonical SMILES for N-[2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylethyl]methanesulfonamide is COc1ccc(Cn2nnnc2SCCNS(C)(=O)=O)cc1.
What is the InChIKey of N-[2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylethyl]methanesulfonamide?
The InChIKey is GTSCALPCIUAQHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O3S2/c1-20-11-5-3-10(4-6-11)9-17-12(14-15-16-17)21-8-7-13-22(2,18)19/h3-6,13H,7-9H2,1-2H3.
What are the key properties of N-[2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylethyl]methanesulfonamide?
N-[2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylethyl]methanesulfonamide has a molecular weight of 343.43 g/mol, XLogP of 0.37, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylethyl]methanesulfonamide is sourced from PubChem (CID 56803433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).