3-tert-butyl-N-(2-chloro-4-nitrophenyl)-2-hydroxy-5-phenylbenzenesulfonamide

C22H21ClN2O5S — CID 11712321

IUPAC3-tert-butyl-N-(2-chloro-4-nitrophenyl)-2-hydroxy-5-phenylbenzenesulfonamide
SMILESCC(C)(C)c1cc(-c2ccccc2)cc(S(=O)(=O)Nc2ccc([N+](=O)[O-])cc2Cl)c1O
InChIInChI=1S/C22H21ClN2O5S/c1-22(2,3)17-11-15(14-7-5-4-6-8-14)12-20(21(17)26)31(29,30)24-19-10-9-16(25(27)28)13-18(19)23/h4-13,24,26H,1-3H3
InChIKeyZZQIYNZAIZQSEB-UHFFFAOYSA-N
MW460.94 g/mol
LogP5.72
Rot. Bonds5

About 3-tert-butyl-N-(2-chloro-4-nitrophenyl)-2-hydroxy-5-phenylbenzenesulfonamide

3-tert-butyl-N-(2-chloro-4-nitrophenyl)-2-hydroxy-5-phenylbenzenesulfonamide (PubChem CID 11712321) has the molecular formula C22H21ClN2O5S and a molecular weight of 460.94 g/mol. Its IUPAC name is 3-tert-butyl-N-(2-chloro-4-nitrophenyl)-2-hydroxy-5-phenylbenzenesulfonamide.

Molecular Properties

Compound Name3-tert-butyl-N-(2-chloro-4-nitrophenyl)-2-hydroxy-5-phenylbenzenesulfonamide
PubChem CID11712321
Molecular FormulaC22H21ClN2O5S
Molecular Weight460.94 g/mol
Exact Mass460.09
IUPAC Name3-tert-butyl-N-(2-chloro-4-nitrophenyl)-2-hydroxy-5-phenylbenzenesulfonamide
SMILESCC(C)(C)c1cc(-c2ccccc2)cc(S(=O)(=O)Nc2ccc([N+](=O)[O-])cc2Cl)c1O
InChIInChI=1S/C22H21ClN2O5S/c1-22(2,3)17-11-15(14-7-5-4-6-8-14)12-20(21(17)26)31(29,30)24-19-10-9-16(25(27)28)13-18(19)23/h4-13,24,26H,1-3H3
InChIKeyZZQIYNZAIZQSEB-UHFFFAOYSA-N
XLogP5.72
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.94
LogP ≤ 55.72
H-Bond Donors ≤ 52
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

2-chloro-1-(dimethylsulfamoylamino)-4-nitrobenzene
CID 3515544
4-chloro-N-(2-chloro-4-nitrophenyl)benzenesulfonamide
CID 2796797
5-bromo-3-tert-butyl-N-(2-chloro-4-methylsulfonylphenyl)-2-hydroxybenzenesulfonamide
CID 11641791
N-(2-chloro-4-nitrophenyl)-4-fluorobenzenesulfonamide
CID 60631764
benzene;2,6-ditert-butyl-4-phenylphenol
CID 175516792
3,5-dichloro-2-hydroxy-N-(2-methoxy-4-phenylphenyl)benzenesulfonamide
CID 146545964
N-(2-chloro-4-nitrophenyl)propane-1-sulfonamide
CID 60641413
2-methyl-5-nitro-N-(2-phenylphenyl)benzenesulfonamide
CID 2961153
2-(2-butan-2-ylidenehydrazinyl)-N-(2-chlorophenyl)-5-nitrobenzenesulfonamide
CID 3893128
5-bromo-N-(2-fluoro-4-phenylphenyl)-2-hydroxy-3-nitrobenzenesulfonamide
CID 146545716
N-(2-chlorophenyl)-2-(3-methyl-5-phenylpyrazol-1-yl)-5-nitrobenzenesulfonamide
CID 24987401
N-tert-butyl-3-chloro-2-hydroxy-5-nitrobenzenesulfonamide
CID 19966612

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-N-(2-chloro-4-nitrophenyl)-2-hydroxy-5-phenylbenzenesulfonamide?
The IUPAC name of 3-tert-butyl-N-(2-chloro-4-nitrophenyl)-2-hydroxy-5-phenylbenzenesulfonamide (CID 11712321) is 3-tert-butyl-N-(2-chloro-4-nitrophenyl)-2-hydroxy-5-phenylbenzenesulfonamide.
What is the SMILES notation for 3-tert-butyl-N-(2-chloro-4-nitrophenyl)-2-hydroxy-5-phenylbenzenesulfonamide?
The canonical SMILES for 3-tert-butyl-N-(2-chloro-4-nitrophenyl)-2-hydroxy-5-phenylbenzenesulfonamide is CC(C)(C)c1cc(-c2ccccc2)cc(S(=O)(=O)Nc2ccc([N+](=O)[O-])cc2Cl)c1O.
What is the InChIKey of 3-tert-butyl-N-(2-chloro-4-nitrophenyl)-2-hydroxy-5-phenylbenzenesulfonamide?
The InChIKey is ZZQIYNZAIZQSEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN2O5S/c1-22(2,3)17-11-15(14-7-5-4-6-8-14)12-20(21(17)26)31(29,30)24-19-10-9-16(25(27)28)13-18(19)23/h4-13,24,26H,1-3H3.
What are the key properties of 3-tert-butyl-N-(2-chloro-4-nitrophenyl)-2-hydroxy-5-phenylbenzenesulfonamide?
3-tert-butyl-N-(2-chloro-4-nitrophenyl)-2-hydroxy-5-phenylbenzenesulfonamide has a molecular weight of 460.94 g/mol, XLogP of 5.72, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-N-(2-chloro-4-nitrophenyl)-2-hydroxy-5-phenylbenzenesulfonamide is sourced from PubChem (CID 11712321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).