[4-[[1-[3-(benzenesulfonamido)phenyl]tetrazol-5-yl]sulfanylmethyl]phenyl] acetate

C22H19N5O4S2 — CID 54097335

IUPAC[4-[[1-[3-(benzenesulfonamido)phenyl]tetrazol-5-yl]sulfanylmethyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(CSc2nnnn2-c2cccc(NS(=O)(=O)c3ccccc3)c2)cc1
InChIInChI=1S/C22H19N5O4S2/c1-16(28)31-20-12-10-17(11-13-20)15-32-22-23-25-26-27(22)19-7-5-6-18(14-19)24-33(29,30)21-8-3-2-4-9-21/h2-14,24H,15H2,1H3
InChIKeyMYAWBOXRGZJYED-UHFFFAOYSA-N
MW481.56 g/mol
LogP3.68
Rot. Bonds8

About [4-[[1-[3-(benzenesulfonamido)phenyl]tetrazol-5-yl]sulfanylmethyl]phenyl] acetate

[4-[[1-[3-(benzenesulfonamido)phenyl]tetrazol-5-yl]sulfanylmethyl]phenyl] acetate (PubChem CID 54097335) has the molecular formula C22H19N5O4S2 and a molecular weight of 481.56 g/mol. Its IUPAC name is [4-[[1-[3-(benzenesulfonamido)phenyl]tetrazol-5-yl]sulfanylmethyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[[1-[3-(benzenesulfonamido)phenyl]tetrazol-5-yl]sulfanylmethyl]phenyl] acetate
PubChem CID54097335
Molecular FormulaC22H19N5O4S2
Molecular Weight481.56 g/mol
Exact Mass481.09
IUPAC Name[4-[[1-[3-(benzenesulfonamido)phenyl]tetrazol-5-yl]sulfanylmethyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(CSc2nnnn2-c2cccc(NS(=O)(=O)c3ccccc3)c2)cc1
InChIInChI=1S/C22H19N5O4S2/c1-16(28)31-20-12-10-17(11-13-20)15-32-22-23-25-26-27(22)19-7-5-6-18(14-19)24-33(29,30)21-8-3-2-4-9-21/h2-14,24H,15H2,1H3
InChIKeyMYAWBOXRGZJYED-UHFFFAOYSA-N
XLogP3.68
TPSA116.07 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.56
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[[1-[3-(benzenesulfonamido)phenyl]tetrazol-5-yl]sulfanylmethyl]phenyl] acetate?
The IUPAC name of [4-[[1-[3-(benzenesulfonamido)phenyl]tetrazol-5-yl]sulfanylmethyl]phenyl] acetate (CID 54097335) is [4-[[1-[3-(benzenesulfonamido)phenyl]tetrazol-5-yl]sulfanylmethyl]phenyl] acetate.
What is the SMILES notation for [4-[[1-[3-(benzenesulfonamido)phenyl]tetrazol-5-yl]sulfanylmethyl]phenyl] acetate?
The canonical SMILES for [4-[[1-[3-(benzenesulfonamido)phenyl]tetrazol-5-yl]sulfanylmethyl]phenyl] acetate is CC(=O)Oc1ccc(CSc2nnnn2-c2cccc(NS(=O)(=O)c3ccccc3)c2)cc1.
What is the InChIKey of [4-[[1-[3-(benzenesulfonamido)phenyl]tetrazol-5-yl]sulfanylmethyl]phenyl] acetate?
The InChIKey is MYAWBOXRGZJYED-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O4S2/c1-16(28)31-20-12-10-17(11-13-20)15-32-22-23-25-26-27(22)19-7-5-6-18(14-19)24-33(29,30)21-8-3-2-4-9-21/h2-14,24H,15H2,1H3.
What are the key properties of [4-[[1-[3-(benzenesulfonamido)phenyl]tetrazol-5-yl]sulfanylmethyl]phenyl] acetate?
[4-[[1-[3-(benzenesulfonamido)phenyl]tetrazol-5-yl]sulfanylmethyl]phenyl] acetate has a molecular weight of 481.56 g/mol, XLogP of 3.68, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[1-[3-(benzenesulfonamido)phenyl]tetrazol-5-yl]sulfanylmethyl]phenyl] acetate is sourced from PubChem (CID 54097335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).