methyl 2-[[5-[4-[(2-chlorophenyl)methylsulfamoyl]phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate

C18H16ClN3O5S2 — CID 1155311

IUPACmethyl 2-[[5-[4-[(2-chlorophenyl)methylsulfamoyl]phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
SMILESCOC(=O)CSc1nnc(-c2ccc(S(=O)(=O)NCc3ccccc3Cl)cc2)o1
InChIInChI=1S/C18H16ClN3O5S2/c1-26-16(23)11-28-18-22-21-17(27-18)12-6-8-14(9-7-12)29(24,25)20-10-13-4-2-3-5-15(13)19/h2-9,20H,10-11H2,1H3
InChIKeyGNTWJZLJFZWFCH-UHFFFAOYSA-N
MW453.93 g/mol
LogP3.13
Rot. Bonds8

About methyl 2-[[5-[4-[(2-chlorophenyl)methylsulfamoyl]phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate

methyl 2-[[5-[4-[(2-chlorophenyl)methylsulfamoyl]phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate (PubChem CID 1155311) has the molecular formula C18H16ClN3O5S2 and a molecular weight of 453.93 g/mol. Its IUPAC name is methyl 2-[[5-[4-[(2-chlorophenyl)methylsulfamoyl]phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[[5-[4-[(2-chlorophenyl)methylsulfamoyl]phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
PubChem CID1155311
Molecular FormulaC18H16ClN3O5S2
Molecular Weight453.93 g/mol
Exact Mass453.02
IUPAC Namemethyl 2-[[5-[4-[(2-chlorophenyl)methylsulfamoyl]phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
SMILESCOC(=O)CSc1nnc(-c2ccc(S(=O)(=O)NCc3ccccc3Cl)cc2)o1
InChIInChI=1S/C18H16ClN3O5S2/c1-26-16(23)11-28-18-22-21-17(27-18)12-6-8-14(9-7-12)29(24,25)20-10-13-4-2-3-5-15(13)19/h2-9,20H,10-11H2,1H3
InChIKeyGNTWJZLJFZWFCH-UHFFFAOYSA-N
XLogP3.13
TPSA111.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.93
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 2-[[5-[4-[(2-chlorophenyl)methylsulfamoyl]phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate with MolForge

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Related Compounds

4-[5-(2-Chlorophenyl)-1,3,4-oxadiazol-2-yl]benzenesulfonamide
CID 153526878
4-[5-(3-Chlorophenyl)-1,3,4-oxadiazol-2-yl]benzenesulfonamide
CID 153526882
{5-[4-(Piperidine-1-sulfonyl)-phenyl]-[1,3,4]oxadiazol-2-ylsulfanyl}-acetic acid methyl ester
CID 648859
(5-{4-[(Thiophen-2-ylmethyl)-sulfamoyl]-phenyl}-[1,3,4]oxadiazol-2-ylsulfanyl)-acetic acid methyl ester
CID 654710
2-[(4-Chlorophenyl)methylthio]-5-[3-(1-piperidinylsulfonyl)phenyl]-1,3,4-oxadiazole
CID 2366220
3-[[5-(2-Chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-benzothiophene 1,1-dioxide
CID 145991406
N-benzyl-2-(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)benzenesulfonamide
CID 155516199
4-[5-(4-Chlorophenyl)-1,3,4-oxadiazol-2-yl]benzenesulfonamide
CID 155522741
N-benzyl-2-(5-ethylsulfanyl-1,3,4-oxadiazol-2-yl)benzenesulfonamide
CID 155563588
4-(5-Phenacylsulfanyl-1,3,4-oxadiazol-2-yl)benzenesulfonamide
CID 162649059
4-[5-[2-(3-Chlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]benzenesulfonamide
CID 162661815
4-[5-[2-(4-Chlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]benzenesulfonamide
CID 162674667

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-[4-[(2-chlorophenyl)methylsulfamoyl]phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
The IUPAC name of methyl 2-[[5-[4-[(2-chlorophenyl)methylsulfamoyl]phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate (CID 1155311) is methyl 2-[[5-[4-[(2-chlorophenyl)methylsulfamoyl]phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate.
What is the SMILES notation for methyl 2-[[5-[4-[(2-chlorophenyl)methylsulfamoyl]phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
The canonical SMILES for methyl 2-[[5-[4-[(2-chlorophenyl)methylsulfamoyl]phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate is COC(=O)CSc1nnc(-c2ccc(S(=O)(=O)NCc3ccccc3Cl)cc2)o1.
What is the InChIKey of methyl 2-[[5-[4-[(2-chlorophenyl)methylsulfamoyl]phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
The InChIKey is GNTWJZLJFZWFCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3O5S2/c1-26-16(23)11-28-18-22-21-17(27-18)12-6-8-14(9-7-12)29(24,25)20-10-13-4-2-3-5-15(13)19/h2-9,20H,10-11H2,1H3.
What are the key properties of methyl 2-[[5-[4-[(2-chlorophenyl)methylsulfamoyl]phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
methyl 2-[[5-[4-[(2-chlorophenyl)methylsulfamoyl]phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate has a molecular weight of 453.93 g/mol, XLogP of 3.13, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-[4-[(2-chlorophenyl)methylsulfamoyl]phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate is sourced from PubChem (CID 1155311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).