N-[1-(3-bromo-4-methoxyphenyl)ethyl]-3-nitrobenzenesulfonamide

C15H15BrN2O5S — CID 112799254

IUPACN-[1-(3-bromo-4-methoxyphenyl)ethyl]-3-nitrobenzenesulfonamide
SMILESCOc1ccc(C(C)NS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1Br
InChIInChI=1S/C15H15BrN2O5S/c1-10(11-6-7-15(23-2)14(16)8-11)17-24(21,22)13-5-3-4-12(9-13)18(19)20/h3-10,17H,1-2H3
InChIKeyCQIKPKNYFKYWFN-UHFFFAOYSA-N
MW415.27 g/mol
LogP3.41
Rot. Bonds6

About N-[1-(3-bromo-4-methoxyphenyl)ethyl]-3-nitrobenzenesulfonamide

N-[1-(3-bromo-4-methoxyphenyl)ethyl]-3-nitrobenzenesulfonamide (PubChem CID 112799254) has the molecular formula C15H15BrN2O5S and a molecular weight of 415.27 g/mol. Its IUPAC name is N-[1-(3-bromo-4-methoxyphenyl)ethyl]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[1-(3-bromo-4-methoxyphenyl)ethyl]-3-nitrobenzenesulfonamide
PubChem CID112799254
Molecular FormulaC15H15BrN2O5S
Molecular Weight415.27 g/mol
Exact Mass413.99
IUPAC NameN-[1-(3-bromo-4-methoxyphenyl)ethyl]-3-nitrobenzenesulfonamide
SMILESCOc1ccc(C(C)NS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1Br
InChIInChI=1S/C15H15BrN2O5S/c1-10(11-6-7-15(23-2)14(16)8-11)17-24(21,22)13-5-3-4-12(9-13)18(19)20/h3-10,17H,1-2H3
InChIKeyCQIKPKNYFKYWFN-UHFFFAOYSA-N
XLogP3.41
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.27
LogP ≤ 53.41
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-[1-(2,5-dimethoxyphenyl)ethyl]-3-nitrobenzenesulfonamide
CID 22206255
3-bromo-4-methoxy-N-[1-(4-methylsulfonylphenyl)ethyl]benzenesulfonamide
CID 133165455
N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]-3-nitrobenzenesulfonamide
CID 133186442
N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4-nitrobenzenesulfonamide
CID 18097036
N-[1-(3-bromo-4-methoxyphenyl)ethyl]-4-(2-methoxyethoxy)benzenesulfonamide
CID 55598938
methyl (2R)-3-methyl-2-[(3-nitrophenyl)sulfonylamino]butanoate
CID 10914072
N-[1-(3-bromophenyl)ethyl]-4-methoxy-3-methylbenzenesulfonamide
CID 43874223
2-methoxy-4-nitro-N-(1-phenylethyl)benzenesulfonamide
CID 42960706
2-methoxy-5-nitro-N-[1-(4-propan-2-ylphenyl)ethyl]benzenesulfonamide
CID 55434492
N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-chlorobenzenesulfonamide
CID 46445215
N-[(1R)-1-(3-bromophenyl)ethyl]-3-chloro-4-methoxybenzenesulfonamide
CID 28560380
N-(2-methoxyphenyl)-3-nitrobenzenesulfonamide
CID 2834884

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-bromo-4-methoxyphenyl)ethyl]-3-nitrobenzenesulfonamide?
The IUPAC name of N-[1-(3-bromo-4-methoxyphenyl)ethyl]-3-nitrobenzenesulfonamide (CID 112799254) is N-[1-(3-bromo-4-methoxyphenyl)ethyl]-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-[1-(3-bromo-4-methoxyphenyl)ethyl]-3-nitrobenzenesulfonamide?
The canonical SMILES for N-[1-(3-bromo-4-methoxyphenyl)ethyl]-3-nitrobenzenesulfonamide is COc1ccc(C(C)NS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1Br.
What is the InChIKey of N-[1-(3-bromo-4-methoxyphenyl)ethyl]-3-nitrobenzenesulfonamide?
The InChIKey is CQIKPKNYFKYWFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN2O5S/c1-10(11-6-7-15(23-2)14(16)8-11)17-24(21,22)13-5-3-4-12(9-13)18(19)20/h3-10,17H,1-2H3.
What are the key properties of N-[1-(3-bromo-4-methoxyphenyl)ethyl]-3-nitrobenzenesulfonamide?
N-[1-(3-bromo-4-methoxyphenyl)ethyl]-3-nitrobenzenesulfonamide has a molecular weight of 415.27 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-bromo-4-methoxyphenyl)ethyl]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 112799254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).