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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Related Compounds

N-(4-hydroxy-2-methylphenyl)-4-(5-phenyl-1,3-oxazol-2-yl)benzenesulfonamide
CID 19258754
N-(5-iodo-2-pyridinyl)-4-(5-phenyl-1,3-oxazol-2-yl)benzenesulfonamide
CID 19258782
4-[[4-(5-phenyl-1,3-oxazol-2-yl)phenyl]sulfonylamino]benzamide
CID 19258755
N-[2-(benzenesulfonamido)-4,5-dinitrophenyl]benzenesulfonamide
CID 142740286
N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-4-(5-phenyl-1,3-oxazol-2-yl)benzenesulfonamide
CID 19258689
N-butan-2-yl-4-(5-phenyl-1,3-oxazol-2-yl)benzenesulfonamide
CID 19258693
N-(4-chloro-2-nitrophenyl)-2-phenylethenesulfonamide
CID 73447777
N-(5-chloro-2-fluorophenyl)-4-fluoro-3-nitrobenzenesulfonamide
CID 4793013
N-(4-amino-2-chloro-5-nitrophenyl)benzenesulfonamide
CID 18413394
N-(4-chloro-2-nitrophenyl)ethanesulfonamide
CID 60642818
2-chloro-N-(2-nitrophenyl)pyridine-4-sulfonamide
CID 61051817
N-(2-chlorophenyl)-4-(2-cyclopropyl-1,3-oxazol-5-yl)benzenesulfonamide
CID 20959107

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).