2,4-dichloro-5-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]benzenesulfonyl chloride

C14H6Cl3N3O5S — CID 19330764

IUPAC2,4-dichloro-5-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]benzenesulfonyl chloride
SMILESO=[N+]([O-])c1ccc(-c2noc(-c3cc(S(=O)(=O)Cl)c(Cl)cc3Cl)n2)cc1
InChIInChI=1S/C14H6Cl3N3O5S/c15-10-6-11(16)12(26(17,23)24)5-9(10)14-18-13(19-25-14)7-1-3-8(4-2-7)20(21)22/h1-6H
InChIKeyBPZJMZFAQXMREW-UHFFFAOYSA-N
MW434.64 g/mol
LogP4.55
Rot. Bonds4

About 2,4-dichloro-5-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]benzenesulfonyl chloride

2,4-dichloro-5-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]benzenesulfonyl chloride (PubChem CID 19330764) has the molecular formula C14H6Cl3N3O5S and a molecular weight of 434.64 g/mol. Its IUPAC name is 2,4-dichloro-5-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]benzenesulfonyl chloride.

Molecular Properties

Compound Name2,4-dichloro-5-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]benzenesulfonyl chloride
PubChem CID19330764
Molecular FormulaC14H6Cl3N3O5S
Molecular Weight434.64 g/mol
Exact Mass432.91
IUPAC Name2,4-dichloro-5-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]benzenesulfonyl chloride
SMILESO=[N+]([O-])c1ccc(-c2noc(-c3cc(S(=O)(=O)Cl)c(Cl)cc3Cl)n2)cc1
InChIInChI=1S/C14H6Cl3N3O5S/c15-10-6-11(16)12(26(17,23)24)5-9(10)14-18-13(19-25-14)7-1-3-8(4-2-7)20(21)22/h1-6H
InChIKeyBPZJMZFAQXMREW-UHFFFAOYSA-N
XLogP4.55
TPSA116.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.64
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2,4-dichloro-5-(3-phenyl-1,2,4-oxadiazol-5-yl)benzenesulfonyl chloride
CID 19324393
5-(2-chloro-4-methylphenyl)-3-(4-nitrophenyl)-1,2,4-oxadiazole
CID 886062
3,5-bis(4-nitrophenyl)-1,2,4-oxadiazole
CID 596524
3-(4-chlorophenyl)-5-(2,4-dinitrophenyl)-1,2,4-oxadiazole
CID 8895316
5-(2-chloro-5-nitrophenyl)-3-[4-(difluoromethoxy)phenyl]-1,2,4-oxadiazole
CID 97057851
5-(4-methylphenyl)-3-(4-nitrophenyl)-1,2,4-oxadiazole
CID 702917
3-(4-bromophenyl)-5-(2,4-dinitrophenyl)-1,2,4-oxadiazole
CID 8895320
5-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]-1H-pyrimidine-2,4-dione
CID 136912325
5-(2,4-dinitrophenyl)-3-phenyl-1,2,4-oxadiazole
CID 8895310
5-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile
CID 136683189
5-(2-chloro-5-nitrophenyl)-3-(2-fluorophenyl)-1,2,4-oxadiazole
CID 30028780
3-(4-chlorophenyl)-5-(2-nitrophenyl)-1,2,4-oxadiazole
CID 3482072

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-5-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]benzenesulfonyl chloride?
The IUPAC name of 2,4-dichloro-5-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]benzenesulfonyl chloride (CID 19330764) is 2,4-dichloro-5-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]benzenesulfonyl chloride.
What is the SMILES notation for 2,4-dichloro-5-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]benzenesulfonyl chloride?
The canonical SMILES for 2,4-dichloro-5-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]benzenesulfonyl chloride is O=[N+]([O-])c1ccc(-c2noc(-c3cc(S(=O)(=O)Cl)c(Cl)cc3Cl)n2)cc1.
What is the InChIKey of 2,4-dichloro-5-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]benzenesulfonyl chloride?
The InChIKey is BPZJMZFAQXMREW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H6Cl3N3O5S/c15-10-6-11(16)12(26(17,23)24)5-9(10)14-18-13(19-25-14)7-1-3-8(4-2-7)20(21)22/h1-6H.
What are the key properties of 2,4-dichloro-5-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]benzenesulfonyl chloride?
2,4-dichloro-5-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]benzenesulfonyl chloride has a molecular weight of 434.64 g/mol, XLogP of 4.55, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-5-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]benzenesulfonyl chloride is sourced from PubChem (CID 19330764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).