N-(4-chloro-2-nitrophenyl)-4-(5-phenyl-1,3-oxazol-2-yl)benzenesulfonamide

C21H14ClN3O5S — CID 19258756

IUPACN-(4-chloro-2-nitrophenyl)-4-(5-phenyl-1,3-oxazol-2-yl)benzenesulfonamide
SMILESO=[N+]([O-])c1cc(Cl)ccc1NS(=O)(=O)c1ccc(-c2ncc(-c3ccccc3)o2)cc1
InChIInChI=1S/C21H14ClN3O5S/c22-16-8-11-18(19(12-16)25(26)27)24-31(28,29)17-9-6-15(7-10-17)21-23-13-20(30-21)14-4-2-1-3-5-14/h1-13,24H
InChIKeyKVQJADBTIAJGRE-UHFFFAOYSA-N
MW455.88 g/mol
LogP5.37
Rot. Bonds6

About N-(4-chloro-2-nitrophenyl)-4-(5-phenyl-1,3-oxazol-2-yl)benzenesulfonamide

N-(4-chloro-2-nitrophenyl)-4-(5-phenyl-1,3-oxazol-2-yl)benzenesulfonamide (PubChem CID 19258756) has the molecular formula C21H14ClN3O5S and a molecular weight of 455.88 g/mol. Its IUPAC name is N-(4-chloro-2-nitrophenyl)-4-(5-phenyl-1,3-oxazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-(4-chloro-2-nitrophenyl)-4-(5-phenyl-1,3-oxazol-2-yl)benzenesulfonamide
PubChem CID19258756
Molecular FormulaC21H14ClN3O5S
Molecular Weight455.88 g/mol
Exact Mass455.03
IUPAC NameN-(4-chloro-2-nitrophenyl)-4-(5-phenyl-1,3-oxazol-2-yl)benzenesulfonamide
SMILESO=[N+]([O-])c1cc(Cl)ccc1NS(=O)(=O)c1ccc(-c2ncc(-c3ccccc3)o2)cc1
InChIInChI=1S/C21H14ClN3O5S/c22-16-8-11-18(19(12-16)25(26)27)24-31(28,29)17-9-6-15(7-10-17)21-23-13-20(30-21)14-4-2-1-3-5-14/h1-13,24H
InChIKeyKVQJADBTIAJGRE-UHFFFAOYSA-N
XLogP5.37
TPSA115.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.88
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-nitrophenyl)-4-(5-phenyl-1,3-oxazol-2-yl)benzenesulfonamide?
The IUPAC name of N-(4-chloro-2-nitrophenyl)-4-(5-phenyl-1,3-oxazol-2-yl)benzenesulfonamide (CID 19258756) is N-(4-chloro-2-nitrophenyl)-4-(5-phenyl-1,3-oxazol-2-yl)benzenesulfonamide.
What is the SMILES notation for N-(4-chloro-2-nitrophenyl)-4-(5-phenyl-1,3-oxazol-2-yl)benzenesulfonamide?
The canonical SMILES for N-(4-chloro-2-nitrophenyl)-4-(5-phenyl-1,3-oxazol-2-yl)benzenesulfonamide is O=[N+]([O-])c1cc(Cl)ccc1NS(=O)(=O)c1ccc(-c2ncc(-c3ccccc3)o2)cc1.
What is the InChIKey of N-(4-chloro-2-nitrophenyl)-4-(5-phenyl-1,3-oxazol-2-yl)benzenesulfonamide?
The InChIKey is KVQJADBTIAJGRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClN3O5S/c22-16-8-11-18(19(12-16)25(26)27)24-31(28,29)17-9-6-15(7-10-17)21-23-13-20(30-21)14-4-2-1-3-5-14/h1-13,24H.
What are the key properties of N-(4-chloro-2-nitrophenyl)-4-(5-phenyl-1,3-oxazol-2-yl)benzenesulfonamide?
N-(4-chloro-2-nitrophenyl)-4-(5-phenyl-1,3-oxazol-2-yl)benzenesulfonamide has a molecular weight of 455.88 g/mol, XLogP of 5.37, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-nitrophenyl)-4-(5-phenyl-1,3-oxazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 19258756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).