(2R)-2-(3,4-dichlorophenyl)-3-(2-nitrophenyl)sulfonyl-2H-1,3-benzoxazole

C19H12Cl2N2O5S — CID 6975498

IUPAC(2R)-2-(3,4-dichlorophenyl)-3-(2-nitrophenyl)sulfonyl-2H-1,3-benzoxazole
SMILESO=[N+]([O-])c1ccccc1S(=O)(=O)N1c2ccccc2O[C@@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H12Cl2N2O5S/c20-13-10-9-12(11-14(13)21)19-22(15-5-1-3-7-17(15)28-19)29(26,27)18-8-4-2-6-16(18)23(24)25/h1-11,19H/t19-/m1/s1
InChIKeyWIYQHEXMFBUELJ-LJQANCHMSA-N
MW451.29 g/mol
LogP5.19
Rot. Bonds4

About (2R)-2-(3,4-dichlorophenyl)-3-(2-nitrophenyl)sulfonyl-2H-1,3-benzoxazole

(2R)-2-(3,4-dichlorophenyl)-3-(2-nitrophenyl)sulfonyl-2H-1,3-benzoxazole (PubChem CID 6975498) has the molecular formula C19H12Cl2N2O5S and a molecular weight of 451.29 g/mol. Its IUPAC name is (2R)-2-(3,4-dichlorophenyl)-3-(2-nitrophenyl)sulfonyl-2H-1,3-benzoxazole.

Molecular Properties

Compound Name(2R)-2-(3,4-dichlorophenyl)-3-(2-nitrophenyl)sulfonyl-2H-1,3-benzoxazole
PubChem CID6975498
Molecular FormulaC19H12Cl2N2O5S
Molecular Weight451.29 g/mol
Exact Mass449.98
IUPAC Name(2R)-2-(3,4-dichlorophenyl)-3-(2-nitrophenyl)sulfonyl-2H-1,3-benzoxazole
SMILESO=[N+]([O-])c1ccccc1S(=O)(=O)N1c2ccccc2O[C@@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H12Cl2N2O5S/c20-13-10-9-12(11-14(13)21)19-22(15-5-1-3-7-17(15)28-19)29(26,27)18-8-4-2-6-16(18)23(24)25/h1-11,19H/t19-/m1/s1
InChIKeyWIYQHEXMFBUELJ-LJQANCHMSA-N
XLogP5.19
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.29
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

1-(4-chlorophenyl)sulfonyl-4-(2-nitrophenyl)sulfonylpiperazine
CID 1342939
(4R)-1-(2-nitrophenyl)sulfonyl-4-(4-phenylphenyl)azetidin-2-one
CID 16725127
4-(2-nitrophenyl)sulfonylmorpholine
CID 796972
N-(3,4-dichlorophenyl)-1-(2-nitrophenyl)sulfonylpiperidine-2-carboxamide
CID 60539560
5,6-dichloro-2-[2-(1,3-dihydroisoindol-2-yl)ethyl]-1-(2-nitrophenyl)sulfonylbenzimidazole
CID 141108207
N-[3-(3,4-dichlorophenyl)prop-2-ynyl]-2-nitrobenzenesulfonamide
CID 51031411
1-(2-chloroprop-2-enyl)-4-(2-nitrophenyl)sulfonylpiperazin-1-ium
CID 8687773
1-nitro-2-(2-nitrophenyl)sulfonylsulfonylbenzene
CID 54533031
5-(4-chloro-3-nitrophenyl)sulfonyl-3,4-dihydro-2H-1,5-benzoxazepine
CID 23120009
2-(3,4-dichlorophenyl)-4-(3-methylsulfonyl-2-nitrophenyl)morpholine
CID 133432590
N-(4-chloro-3-hydroxyphenyl)-2-nitrobenzenesulfonamide
CID 64787891
1-(2-nitrophenyl)sulfonyl-4-thiophen-3-ylpiperidine
CID 90522461

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(3,4-dichlorophenyl)-3-(2-nitrophenyl)sulfonyl-2H-1,3-benzoxazole?
The IUPAC name of (2R)-2-(3,4-dichlorophenyl)-3-(2-nitrophenyl)sulfonyl-2H-1,3-benzoxazole (CID 6975498) is (2R)-2-(3,4-dichlorophenyl)-3-(2-nitrophenyl)sulfonyl-2H-1,3-benzoxazole.
What is the SMILES notation for (2R)-2-(3,4-dichlorophenyl)-3-(2-nitrophenyl)sulfonyl-2H-1,3-benzoxazole?
The canonical SMILES for (2R)-2-(3,4-dichlorophenyl)-3-(2-nitrophenyl)sulfonyl-2H-1,3-benzoxazole is O=[N+]([O-])c1ccccc1S(=O)(=O)N1c2ccccc2O[C@@H]1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of (2R)-2-(3,4-dichlorophenyl)-3-(2-nitrophenyl)sulfonyl-2H-1,3-benzoxazole?
The InChIKey is WIYQHEXMFBUELJ-LJQANCHMSA-N. The full InChI is InChI=1S/C19H12Cl2N2O5S/c20-13-10-9-12(11-14(13)21)19-22(15-5-1-3-7-17(15)28-19)29(26,27)18-8-4-2-6-16(18)23(24)25/h1-11,19H/t19-/m1/s1.
What are the key properties of (2R)-2-(3,4-dichlorophenyl)-3-(2-nitrophenyl)sulfonyl-2H-1,3-benzoxazole?
(2R)-2-(3,4-dichlorophenyl)-3-(2-nitrophenyl)sulfonyl-2H-1,3-benzoxazole has a molecular weight of 451.29 g/mol, XLogP of 5.19, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(3,4-dichlorophenyl)-3-(2-nitrophenyl)sulfonyl-2H-1,3-benzoxazole is sourced from PubChem (CID 6975498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).