[4-[benzenesulfonyl(methyl)amino]phenyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetate

C21H22N2O5S2 — CID 24983015

IUPAC[4-[benzenesulfonyl(methyl)amino]phenyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetate
SMILESCc1noc(C)c1CSCC(=O)Oc1ccc(N(C)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C21H22N2O5S2/c1-15-20(16(2)28-22-15)13-29-14-21(24)27-18-11-9-17(10-12-18)23(3)30(25,26)19-7-5-4-6-8-19/h4-12H,13-14H2,1-3H3
InChIKeyZUGZYCGZJPSQDL-UHFFFAOYSA-N
MW446.55 g/mol
LogP3.96
Rot. Bonds8

About [4-[benzenesulfonyl(methyl)amino]phenyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetate

[4-[benzenesulfonyl(methyl)amino]phenyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetate (PubChem CID 24983015) has the molecular formula C21H22N2O5S2 and a molecular weight of 446.55 g/mol. Its IUPAC name is [4-[benzenesulfonyl(methyl)amino]phenyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetate.

Molecular Properties

Compound Name[4-[benzenesulfonyl(methyl)amino]phenyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetate
PubChem CID24983015
Molecular FormulaC21H22N2O5S2
Molecular Weight446.55 g/mol
Exact Mass446.10
IUPAC Name[4-[benzenesulfonyl(methyl)amino]phenyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetate
SMILESCc1noc(C)c1CSCC(=O)Oc1ccc(N(C)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C21H22N2O5S2/c1-15-20(16(2)28-22-15)13-29-14-21(24)27-18-11-9-17(10-12-18)23(3)30(25,26)19-7-5-4-6-8-19/h4-12H,13-14H2,1-3H3
InChIKeyZUGZYCGZJPSQDL-UHFFFAOYSA-N
XLogP3.96
TPSA89.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-[benzenesulfonyl(methyl)amino]phenyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetate?
The IUPAC name of [4-[benzenesulfonyl(methyl)amino]phenyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetate (CID 24983015) is [4-[benzenesulfonyl(methyl)amino]phenyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetate.
What is the SMILES notation for [4-[benzenesulfonyl(methyl)amino]phenyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetate?
The canonical SMILES for [4-[benzenesulfonyl(methyl)amino]phenyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetate is Cc1noc(C)c1CSCC(=O)Oc1ccc(N(C)S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of [4-[benzenesulfonyl(methyl)amino]phenyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetate?
The InChIKey is ZUGZYCGZJPSQDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O5S2/c1-15-20(16(2)28-22-15)13-29-14-21(24)27-18-11-9-17(10-12-18)23(3)30(25,26)19-7-5-4-6-8-19/h4-12H,13-14H2,1-3H3.
What are the key properties of [4-[benzenesulfonyl(methyl)amino]phenyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetate?
[4-[benzenesulfonyl(methyl)amino]phenyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetate has a molecular weight of 446.55 g/mol, XLogP of 3.96, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[benzenesulfonyl(methyl)amino]phenyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetate is sourced from PubChem (CID 24983015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).