[3-(tetrazol-1-yl)phenyl] 4-(methylcarbamoyl)benzenesulfonate

C15H13N5O4S — CID 24525725

IUPAC[3-(tetrazol-1-yl)phenyl] 4-(methylcarbamoyl)benzenesulfonate
SMILESCNC(=O)c1ccc(S(=O)(=O)Oc2cccc(-n3cnnn3)c2)cc1
InChIInChI=1S/C15H13N5O4S/c1-16-15(21)11-5-7-14(8-6-11)25(22,23)24-13-4-2-3-12(9-13)20-10-17-18-19-20/h2-10H,1H3,(H,16,21)
InChIKeyXPNXSHVUHAPBGU-UHFFFAOYSA-N
MW359.37 g/mol
LogP0.79
Rot. Bonds5

About [3-(tetrazol-1-yl)phenyl] 4-(methylcarbamoyl)benzenesulfonate

[3-(tetrazol-1-yl)phenyl] 4-(methylcarbamoyl)benzenesulfonate (PubChem CID 24525725) has the molecular formula C15H13N5O4S and a molecular weight of 359.37 g/mol. Its IUPAC name is [3-(tetrazol-1-yl)phenyl] 4-(methylcarbamoyl)benzenesulfonate.

Molecular Properties

Compound Name[3-(tetrazol-1-yl)phenyl] 4-(methylcarbamoyl)benzenesulfonate
PubChem CID24525725
Molecular FormulaC15H13N5O4S
Molecular Weight359.37 g/mol
Exact Mass359.07
IUPAC Name[3-(tetrazol-1-yl)phenyl] 4-(methylcarbamoyl)benzenesulfonate
SMILESCNC(=O)c1ccc(S(=O)(=O)Oc2cccc(-n3cnnn3)c2)cc1
InChIInChI=1S/C15H13N5O4S/c1-16-15(21)11-5-7-14(8-6-11)25(22,23)24-13-4-2-3-12(9-13)20-10-17-18-19-20/h2-10H,1H3,(H,16,21)
InChIKeyXPNXSHVUHAPBGU-UHFFFAOYSA-N
XLogP0.79
TPSA116.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.37
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[3-(tetrazol-1-yl)phenyl] 4-tert-butylbenzenesulfonate
CID 26942777
[3-(tetrazol-1-yl)phenyl] 4-ethoxybenzenesulfonate
CID 18083077
(3-acetylphenyl) 4-(methylcarbamoyl)benzenesulfonate
CID 24525642
[3-(tetrazol-1-yl)phenyl] 3-(trifluoromethoxy)benzenesulfonate
CID 31774395
4-(dimethylsulfamoyl)-N-[3-(tetrazol-1-yl)phenyl]benzamide
CID 8753105
(2S)-2-[3-(tetrazol-1-yl)phenoxy]propanoic acid
CID 7026167
[3-(tetrazol-1-yl)phenyl] 2,5-dichlorothiophene-3-sulfonate
CID 39793351
[3-(tetrazol-1-yl)phenyl] 4-bromo-2-chlorobenzenesulfonate
CID 26942780
N-[4-(dimethylsulfamoyl)phenyl]-3-(tetrazol-1-yl)benzamide
CID 9494536
2-[3-(tetrazol-1-yl)phenoxy]acetamide
CID 1140135
[3-(tetrazol-1-yl)phenyl] 4-bromobenzoate
CID 26897094
[3-(tetrazol-1-yl)phenyl] 3,5-dimethylbenzoate
CID 4822212

Frequently Asked Questions

What is the IUPAC name of [3-(tetrazol-1-yl)phenyl] 4-(methylcarbamoyl)benzenesulfonate?
The IUPAC name of [3-(tetrazol-1-yl)phenyl] 4-(methylcarbamoyl)benzenesulfonate (CID 24525725) is [3-(tetrazol-1-yl)phenyl] 4-(methylcarbamoyl)benzenesulfonate.
What is the SMILES notation for [3-(tetrazol-1-yl)phenyl] 4-(methylcarbamoyl)benzenesulfonate?
The canonical SMILES for [3-(tetrazol-1-yl)phenyl] 4-(methylcarbamoyl)benzenesulfonate is CNC(=O)c1ccc(S(=O)(=O)Oc2cccc(-n3cnnn3)c2)cc1.
What is the InChIKey of [3-(tetrazol-1-yl)phenyl] 4-(methylcarbamoyl)benzenesulfonate?
The InChIKey is XPNXSHVUHAPBGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N5O4S/c1-16-15(21)11-5-7-14(8-6-11)25(22,23)24-13-4-2-3-12(9-13)20-10-17-18-19-20/h2-10H,1H3,(H,16,21).
What are the key properties of [3-(tetrazol-1-yl)phenyl] 4-(methylcarbamoyl)benzenesulfonate?
[3-(tetrazol-1-yl)phenyl] 4-(methylcarbamoyl)benzenesulfonate has a molecular weight of 359.37 g/mol, XLogP of 0.79, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(tetrazol-1-yl)phenyl] 4-(methylcarbamoyl)benzenesulfonate is sourced from PubChem (CID 24525725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).