4-chloro-N-[2-(difluoromethoxy)phenyl]-3-nitrobenzenesulfonamide

C13H9ClF2N2O5S — CID 5212031

IUPAC4-chloro-N-[2-(difluoromethoxy)phenyl]-3-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1cc(S(=O)(=O)Nc2ccccc2OC(F)F)ccc1Cl
InChIInChI=1S/C13H9ClF2N2O5S/c14-9-6-5-8(7-11(9)18(19)20)24(21,22)17-10-3-1-2-4-12(10)23-13(15)16/h1-7,13,17H
InChIKeyCSDUXAMNOKDOCT-UHFFFAOYSA-N
MW378.74 g/mol
LogP3.65
Rot. Bonds6

About 4-chloro-N-[2-(difluoromethoxy)phenyl]-3-nitrobenzenesulfonamide

4-chloro-N-[2-(difluoromethoxy)phenyl]-3-nitrobenzenesulfonamide (PubChem CID 5212031) has the molecular formula C13H9ClF2N2O5S and a molecular weight of 378.74 g/mol. Its IUPAC name is 4-chloro-N-[2-(difluoromethoxy)phenyl]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[2-(difluoromethoxy)phenyl]-3-nitrobenzenesulfonamide
PubChem CID5212031
Molecular FormulaC13H9ClF2N2O5S
Molecular Weight378.74 g/mol
Exact Mass377.99
IUPAC Name4-chloro-N-[2-(difluoromethoxy)phenyl]-3-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1cc(S(=O)(=O)Nc2ccccc2OC(F)F)ccc1Cl
InChIInChI=1S/C13H9ClF2N2O5S/c14-9-6-5-8(7-11(9)18(19)20)24(21,22)17-10-3-1-2-4-12(10)23-13(15)16/h1-7,13,17H
InChIKeyCSDUXAMNOKDOCT-UHFFFAOYSA-N
XLogP3.65
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.74
LogP ≤ 53.65
H-Bond Donors ≤ 51
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

4-chloro-N-(2-methylphenyl)-3-nitrobenzenesulfonamide
CID 7593889
N-[2-(difluoromethoxy)phenyl]-4-fluorobenzenesulfonamide
CID 7950025
N-[2-(difluoromethoxy)phenyl]benzenesulfonamide
CID 8504766
4-[(2Z)-2-[[2-(difluoromethoxy)phenyl]methylidene]hydrazinyl]-N-(2-methoxyphenyl)-3-nitrobenzenesulfonamide
CID 6279235
N-(2-acetylphenyl)-4-chloro-3-nitrobenzenesulfonamide
CID 4270377
N-(4-bromo-2-fluorophenyl)-4-chloro-3-nitrobenzenesulfonamide
CID 26969862
4-bromo-N-[2-(difluoromethoxy)phenyl]-3-methylbenzenesulfonamide
CID 8504785
N-(2-chlorophenyl)-4-methoxy-3-nitrobenzenesulfonamide
CID 3964142
4-[2-[(3,4-dichlorophenyl)methylidene]hydrazinyl]-N-(2-methoxyphenyl)-3-nitrobenzenesulfonamide
CID 3502448
N-[2-(difluoromethoxy)phenyl]-2-methoxy-5-nitrobenzenesulfonamide
CID 8822909
4-chloro-N-[2-(difluoromethoxy)phenyl]-2,5-dimethylbenzenesulfonamide
CID 22206102
4-chloro-N-(2-hydroxy-4-methylphenyl)-3-nitrobenzenesulfonamide
CID 75401780

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-(difluoromethoxy)phenyl]-3-nitrobenzenesulfonamide?
The IUPAC name of 4-chloro-N-[2-(difluoromethoxy)phenyl]-3-nitrobenzenesulfonamide (CID 5212031) is 4-chloro-N-[2-(difluoromethoxy)phenyl]-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[2-(difluoromethoxy)phenyl]-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-chloro-N-[2-(difluoromethoxy)phenyl]-3-nitrobenzenesulfonamide is O=[N+]([O-])c1cc(S(=O)(=O)Nc2ccccc2OC(F)F)ccc1Cl.
What is the InChIKey of 4-chloro-N-[2-(difluoromethoxy)phenyl]-3-nitrobenzenesulfonamide?
The InChIKey is CSDUXAMNOKDOCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClF2N2O5S/c14-9-6-5-8(7-11(9)18(19)20)24(21,22)17-10-3-1-2-4-12(10)23-13(15)16/h1-7,13,17H.
What are the key properties of 4-chloro-N-[2-(difluoromethoxy)phenyl]-3-nitrobenzenesulfonamide?
4-chloro-N-[2-(difluoromethoxy)phenyl]-3-nitrobenzenesulfonamide has a molecular weight of 378.74 g/mol, XLogP of 3.65, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-(difluoromethoxy)phenyl]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 5212031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).