N-(3-bromophenyl)-4-methoxy-2-nitrobenzenesulfonamide

C13H11BrN2O5S — CID 18147940

IUPACN-(3-bromophenyl)-4-methoxy-2-nitrobenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2cccc(Br)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H11BrN2O5S/c1-21-11-5-6-13(12(8-11)16(17)18)22(19,20)15-10-4-2-3-9(14)7-10/h2-8,15H,1H3
InChIKeyPMYVPEAAGIQIEX-UHFFFAOYSA-N
MW387.21 g/mol
LogP3.17
Rot. Bonds5

About N-(3-bromophenyl)-4-methoxy-2-nitrobenzenesulfonamide

N-(3-bromophenyl)-4-methoxy-2-nitrobenzenesulfonamide (PubChem CID 18147940) has the molecular formula C13H11BrN2O5S and a molecular weight of 387.21 g/mol. Its IUPAC name is N-(3-bromophenyl)-4-methoxy-2-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(3-bromophenyl)-4-methoxy-2-nitrobenzenesulfonamide
PubChem CID18147940
Molecular FormulaC13H11BrN2O5S
Molecular Weight387.21 g/mol
Exact Mass385.96
IUPAC NameN-(3-bromophenyl)-4-methoxy-2-nitrobenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2cccc(Br)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H11BrN2O5S/c1-21-11-5-6-13(12(8-11)16(17)18)22(19,20)15-10-4-2-3-9(14)7-10/h2-8,15H,1H3
InChIKeyPMYVPEAAGIQIEX-UHFFFAOYSA-N
XLogP3.17
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.21
LogP ≤ 53.17
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

N-(3-fluorophenyl)-4-methoxy-2-nitrobenzenesulfonamide
CID 18147954
N-[3-(dimethylsulfamoyl)phenyl]-4-methoxy-2-nitrobenzenesulfonamide
CID 18274871
N-(3,4-dimethoxyphenyl)-4-methoxy-2-nitrobenzenesulfonamide
CID 18148017
N-(3,4-difluorophenyl)-4-methoxy-2-nitrobenzenesulfonamide
CID 18148015
N-(2,6-difluorophenyl)-4-methoxy-2-nitrobenzenesulfonamide
CID 18148013
4-methoxy-N-(2-methylsulfanylphenyl)-2-nitrobenzenesulfonamide
CID 18148049
N-(2-ethyl-6-methylphenyl)-4-methoxy-2-nitrobenzenesulfonamide
CID 18151538
4-methoxy-2-nitro-N-(2,3,4-trifluorophenyl)benzenesulfonamide
CID 18148007
N-(2,4-dichlorophenyl)-4-methoxy-2-nitrobenzenesulfonamide
CID 18147971
4-methoxy-N-(2-methylquinolin-8-yl)-2-nitrobenzenesulfonamide
CID 23631949
N-(4-chloro-2-fluorophenyl)-4-methoxy-2-nitrobenzenesulfonamide
CID 18148025
N-(3-bromophenyl)-2-chloro-4-nitrobenzenesulfonamide
CID 29054211

Frequently Asked Questions

What is the IUPAC name of N-(3-bromophenyl)-4-methoxy-2-nitrobenzenesulfonamide?
The IUPAC name of N-(3-bromophenyl)-4-methoxy-2-nitrobenzenesulfonamide (CID 18147940) is N-(3-bromophenyl)-4-methoxy-2-nitrobenzenesulfonamide.
What is the SMILES notation for N-(3-bromophenyl)-4-methoxy-2-nitrobenzenesulfonamide?
The canonical SMILES for N-(3-bromophenyl)-4-methoxy-2-nitrobenzenesulfonamide is COc1ccc(S(=O)(=O)Nc2cccc(Br)c2)c([N+](=O)[O-])c1.
What is the InChIKey of N-(3-bromophenyl)-4-methoxy-2-nitrobenzenesulfonamide?
The InChIKey is PMYVPEAAGIQIEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN2O5S/c1-21-11-5-6-13(12(8-11)16(17)18)22(19,20)15-10-4-2-3-9(14)7-10/h2-8,15H,1H3.
What are the key properties of N-(3-bromophenyl)-4-methoxy-2-nitrobenzenesulfonamide?
N-(3-bromophenyl)-4-methoxy-2-nitrobenzenesulfonamide has a molecular weight of 387.21 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromophenyl)-4-methoxy-2-nitrobenzenesulfonamide is sourced from PubChem (CID 18147940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).