4-(3,4-dichlorophenoxy)-N-methyl-3-nitrobenzenesulfonamide

C13H10Cl2N2O5S — CID 9281906

IUPAC4-(3,4-dichlorophenoxy)-N-methyl-3-nitrobenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(Oc2ccc(Cl)c(Cl)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H10Cl2N2O5S/c1-16-23(20,21)9-3-5-13(12(7-9)17(18)19)22-8-2-4-10(14)11(15)6-8/h2-7,16H,1H3
InChIKeyLGIGYLAYOZMTNI-UHFFFAOYSA-N
MW377.21 g/mol
LogP3.60
Rot. Bonds5

About 4-(3,4-dichlorophenoxy)-N-methyl-3-nitrobenzenesulfonamide

4-(3,4-dichlorophenoxy)-N-methyl-3-nitrobenzenesulfonamide (PubChem CID 9281906) has the molecular formula C13H10Cl2N2O5S and a molecular weight of 377.21 g/mol. Its IUPAC name is 4-(3,4-dichlorophenoxy)-N-methyl-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-(3,4-dichlorophenoxy)-N-methyl-3-nitrobenzenesulfonamide
PubChem CID9281906
Molecular FormulaC13H10Cl2N2O5S
Molecular Weight377.21 g/mol
Exact Mass375.97
IUPAC Name4-(3,4-dichlorophenoxy)-N-methyl-3-nitrobenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(Oc2ccc(Cl)c(Cl)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H10Cl2N2O5S/c1-16-23(20,21)9-3-5-13(12(7-9)17(18)19)22-8-2-4-10(14)11(15)6-8/h2-7,16H,1H3
InChIKeyLGIGYLAYOZMTNI-UHFFFAOYSA-N
XLogP3.60
TPSA98.54 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 ≤ 53.60
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

1,2-dichloro-4-(4-methylsulfonyl-2-nitrophenoxy)benzene
CID 514866
1-[4-(4-chloro-3-methylphenoxy)-3-nitrophenyl]sulfonylpyrrolidine
CID 4811299
2-chloro-5-(4-methylsulfonyl-2-nitrophenoxy)pyridine
CID 133384127
N-tert-butyl-4-(3,4-difluorophenoxy)-3-nitrobenzenesulfonamide
CID 9195995
4-[(3,4-dichlorophenyl)methyl-methylamino]-N-methyl-3-nitrobenzenesulfonamide
CID 9183682
4-butan-2-yloxy-N-methyl-3-nitrobenzenesulfonamide
CID 70649088
2-(3,4-dichlorophenoxy)-5-methylsulfonyl-3-nitrothiophene
CID 133451171
N-(4-chloro-3-nitrophenyl)-4-methoxy-3-nitrobenzenesulfonamide
CID 18278938
4-(4-methylsulfonyl-2-nitrophenoxy)aniline
CID 61027295
1-[4-(4-chloro-2-nitrophenoxy)-2-methylphenyl]-N-methylmethanamine
CID 62130681
1-methyl-4-[4-(4-methylphenoxy)-3-nitrophenyl]sulfonylpiperazin-1-ium
CID 7860496
N-methyl-3-nitro-4-(pyrrolidin-3-ylmethoxy)benzenesulfonamide
CID 62372465

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dichlorophenoxy)-N-methyl-3-nitrobenzenesulfonamide?
The IUPAC name of 4-(3,4-dichlorophenoxy)-N-methyl-3-nitrobenzenesulfonamide (CID 9281906) is 4-(3,4-dichlorophenoxy)-N-methyl-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-(3,4-dichlorophenoxy)-N-methyl-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-(3,4-dichlorophenoxy)-N-methyl-3-nitrobenzenesulfonamide is CNS(=O)(=O)c1ccc(Oc2ccc(Cl)c(Cl)c2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(3,4-dichlorophenoxy)-N-methyl-3-nitrobenzenesulfonamide?
The InChIKey is LGIGYLAYOZMTNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Cl2N2O5S/c1-16-23(20,21)9-3-5-13(12(7-9)17(18)19)22-8-2-4-10(14)11(15)6-8/h2-7,16H,1H3.
What are the key properties of 4-(3,4-dichlorophenoxy)-N-methyl-3-nitrobenzenesulfonamide?
4-(3,4-dichlorophenoxy)-N-methyl-3-nitrobenzenesulfonamide has a molecular weight of 377.21 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dichlorophenoxy)-N-methyl-3-nitrobenzenesulfonamide is sourced from PubChem (CID 9281906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).