4-[(3,4-dichlorophenyl)methoxy]-3-nitrobenzenesulfonamide

C13H10Cl2N2O5S — CID 52554320

IUPAC4-[(3,4-dichlorophenyl)methoxy]-3-nitrobenzenesulfonamide
SMILESNS(=O)(=O)c1ccc(OCc2ccc(Cl)c(Cl)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H10Cl2N2O5S/c14-10-3-1-8(5-11(10)15)7-22-13-4-2-9(23(16,20)21)6-12(13)17(18)19/h1-6H,7H2,(H2,16,20,21)
InChIKeyCTEAKPBOJHEBQN-UHFFFAOYSA-N
MW377.21 g/mol
LogP3.13
Rot. Bonds5

About 4-[(3,4-dichlorophenyl)methoxy]-3-nitrobenzenesulfonamide

4-[(3,4-dichlorophenyl)methoxy]-3-nitrobenzenesulfonamide (PubChem CID 52554320) has the molecular formula C13H10Cl2N2O5S and a molecular weight of 377.21 g/mol. Its IUPAC name is 4-[(3,4-dichlorophenyl)methoxy]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-[(3,4-dichlorophenyl)methoxy]-3-nitrobenzenesulfonamide
PubChem CID52554320
Molecular FormulaC13H10Cl2N2O5S
Molecular Weight377.21 g/mol
Exact Mass375.97
IUPAC Name4-[(3,4-dichlorophenyl)methoxy]-3-nitrobenzenesulfonamide
SMILESNS(=O)(=O)c1ccc(OCc2ccc(Cl)c(Cl)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H10Cl2N2O5S/c14-10-3-1-8(5-11(10)15)7-22-13-4-2-9(23(16,20)21)6-12(13)17(18)19/h1-6H,7H2,(H2,16,20,21)
InChIKeyCTEAKPBOJHEBQN-UHFFFAOYSA-N
XLogP3.13
TPSA112.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.21
LogP ≤ 53.13
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-(2,6-dichlorophenoxy)-3-nitrobenzenesulfonamide
CID 2798123
4-(2-aminoethoxy)-3-nitrobenzenesulfonamide
CID 62347424
1,2,4-trichloro-5-[(4-chloro-3-nitrophenyl)methoxy]benzene
CID 43350426
5-bromo-2-[(3,4-dichlorophenyl)methoxy]benzenesulfonamide
CID 62103693
1-chloro-4-[[4-(chloromethyl)-2-nitrophenoxy]methyl]-2-fluorobenzene
CID 107882569
2-chloro-4-[[4-(chloromethyl)-2-nitrophenoxy]methyl]-1-fluorobenzene
CID 103038450
1-chloro-4-[(2,4-dibromophenoxy)methyl]-2-nitrobenzene
CID 64719307
4-(3-methylsulfanylpropoxy)-3-nitrobenzenesulfonamide
CID 67227511
4-[4-[(3-chlorophenyl)methoxy]-3-nitrophenyl]sulfonylmorpholine
CID 4804834
3-bromo-4-[(3-chlorophenyl)methoxy]benzenesulfonamide
CID 43342289
4-(bromomethyl)-1-[(4-chlorophenyl)methoxy]-2-nitrobenzene
CID 43141653
4-[(4-bromo-2-nitrophenoxy)methyl]-2-chloropyridine
CID 65429777

Frequently Asked Questions

What is the IUPAC name of 4-[(3,4-dichlorophenyl)methoxy]-3-nitrobenzenesulfonamide?
The IUPAC name of 4-[(3,4-dichlorophenyl)methoxy]-3-nitrobenzenesulfonamide (CID 52554320) is 4-[(3,4-dichlorophenyl)methoxy]-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-[(3,4-dichlorophenyl)methoxy]-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-[(3,4-dichlorophenyl)methoxy]-3-nitrobenzenesulfonamide is NS(=O)(=O)c1ccc(OCc2ccc(Cl)c(Cl)c2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[(3,4-dichlorophenyl)methoxy]-3-nitrobenzenesulfonamide?
The InChIKey is CTEAKPBOJHEBQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Cl2N2O5S/c14-10-3-1-8(5-11(10)15)7-22-13-4-2-9(23(16,20)21)6-12(13)17(18)19/h1-6H,7H2,(H2,16,20,21).
What are the key properties of 4-[(3,4-dichlorophenyl)methoxy]-3-nitrobenzenesulfonamide?
4-[(3,4-dichlorophenyl)methoxy]-3-nitrobenzenesulfonamide has a molecular weight of 377.21 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,4-dichlorophenyl)methoxy]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 52554320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).