N-[2-(4-bromophenyl)-2-[(4-bromophenyl)methoxy]ethyl]-N-methyl-2-nitrobenzenesulfonamide

C22H20Br2N2O5S — CID 171828790

IUPACN-[2-(4-bromophenyl)-2-[(4-bromophenyl)methoxy]ethyl]-N-methyl-2-nitrobenzenesulfonamide
SMILESCN(CC(OCc1ccc(Br)cc1)c1ccc(Br)cc1)S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C22H20Br2N2O5S/c1-25(32(29,30)22-5-3-2-4-20(22)26(27)28)14-21(17-8-12-19(24)13-9-17)31-15-16-6-10-18(23)11-7-16/h2-13,21H,14-15H2,1H3
InChIKeyALVLBROTAGBYMW-UHFFFAOYSA-N
MW584.29 g/mol
LogP5.70
Rot. Bonds9

About N-[2-(4-bromophenyl)-2-[(4-bromophenyl)methoxy]ethyl]-N-methyl-2-nitrobenzenesulfonamide

N-[2-(4-bromophenyl)-2-[(4-bromophenyl)methoxy]ethyl]-N-methyl-2-nitrobenzenesulfonamide (PubChem CID 171828790) has the molecular formula C22H20Br2N2O5S and a molecular weight of 584.29 g/mol. Its IUPAC name is N-[2-(4-bromophenyl)-2-[(4-bromophenyl)methoxy]ethyl]-N-methyl-2-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(4-bromophenyl)-2-[(4-bromophenyl)methoxy]ethyl]-N-methyl-2-nitrobenzenesulfonamide
PubChem CID171828790
Molecular FormulaC22H20Br2N2O5S
Molecular Weight584.29 g/mol
Exact Mass581.95
IUPAC NameN-[2-(4-bromophenyl)-2-[(4-bromophenyl)methoxy]ethyl]-N-methyl-2-nitrobenzenesulfonamide
SMILESCN(CC(OCc1ccc(Br)cc1)c1ccc(Br)cc1)S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C22H20Br2N2O5S/c1-25(32(29,30)22-5-3-2-4-20(22)26(27)28)14-21(17-8-12-19(24)13-9-17)31-15-16-6-10-18(23)11-7-16/h2-13,21H,14-15H2,1H3
InChIKeyALVLBROTAGBYMW-UHFFFAOYSA-N
XLogP5.70
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.29
LogP ≤ 55.70
H-Bond Donors ≤ 50
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

[(1R)-1-(4-bromophenyl)-2-[methyl-(2-nitrophenyl)sulfonylamino]ethyl] N-tert-butylcarbamate
CID 172846274
N-[(2S)-2-(3-bromo-5-fluorophenyl)propyl]-N-methyl-2-nitrobenzenesulfonamide
CID 118056020
N-methyl-2-nitro-N-propylbenzenesulfonamide
CID 86867161
dilithium bis(3-methoxy-4-[methyl-(2-nitrophenyl)sulfonylamino]butanoate)
CID 143840755
3-methoxy-4-[methyl-(2-nitrophenyl)sulfonylamino]butanoic acid
CID 59620493
N-(2-methoxyethyl)-N-methyl-2-nitrobenzenesulfonamide
CID 47306069
N-[(2S)-2-amino-2-(3-bromo-2-fluorophenyl)ethyl]-N-methyl-2-nitrobenzenesulfonamide
CID 172807754
N-methyl-N-[(4-methylsulfanylphenyl)methyl]-2-nitrobenzenesulfonamide
CID 26941888
N-[(2S)-2-amino-2-(3-chlorophenyl)ethyl]-N-methyl-2-nitrobenzenesulfonamide
CID 118045765
N-[[4-(dimethylamino)phenyl]methyl]-2-nitro-N-propan-2-ylbenzenesulfonamide
CID 2796754
N-[(2R)-butan-2-yl]-N-methyl-2-nitrobenzenesulfonamide
CID 11022024
N,N-di(butan-2-yl)-2-nitrobenzenesulfonamide
CID 2933512

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-bromophenyl)-2-[(4-bromophenyl)methoxy]ethyl]-N-methyl-2-nitrobenzenesulfonamide?
The IUPAC name of N-[2-(4-bromophenyl)-2-[(4-bromophenyl)methoxy]ethyl]-N-methyl-2-nitrobenzenesulfonamide (CID 171828790) is N-[2-(4-bromophenyl)-2-[(4-bromophenyl)methoxy]ethyl]-N-methyl-2-nitrobenzenesulfonamide.
What is the SMILES notation for N-[2-(4-bromophenyl)-2-[(4-bromophenyl)methoxy]ethyl]-N-methyl-2-nitrobenzenesulfonamide?
The canonical SMILES for N-[2-(4-bromophenyl)-2-[(4-bromophenyl)methoxy]ethyl]-N-methyl-2-nitrobenzenesulfonamide is CN(CC(OCc1ccc(Br)cc1)c1ccc(Br)cc1)S(=O)(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of N-[2-(4-bromophenyl)-2-[(4-bromophenyl)methoxy]ethyl]-N-methyl-2-nitrobenzenesulfonamide?
The InChIKey is ALVLBROTAGBYMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Br2N2O5S/c1-25(32(29,30)22-5-3-2-4-20(22)26(27)28)14-21(17-8-12-19(24)13-9-17)31-15-16-6-10-18(23)11-7-16/h2-13,21H,14-15H2,1H3.
What are the key properties of N-[2-(4-bromophenyl)-2-[(4-bromophenyl)methoxy]ethyl]-N-methyl-2-nitrobenzenesulfonamide?
N-[2-(4-bromophenyl)-2-[(4-bromophenyl)methoxy]ethyl]-N-methyl-2-nitrobenzenesulfonamide has a molecular weight of 584.29 g/mol, XLogP of 5.70, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-bromophenyl)-2-[(4-bromophenyl)methoxy]ethyl]-N-methyl-2-nitrobenzenesulfonamide is sourced from PubChem (CID 171828790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).