N-[2-(4-bromophenoxy)ethyl]-3-methylsulfonyl-2-nitroaniline

C15H15BrN2O5S — CID 133393784

IUPACN-[2-(4-bromophenoxy)ethyl]-3-methylsulfonyl-2-nitroaniline
SMILESCS(=O)(=O)c1cccc(NCCOc2ccc(Br)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C15H15BrN2O5S/c1-24(21,22)14-4-2-3-13(15(14)18(19)20)17-9-10-23-12-7-5-11(16)6-8-12/h2-8,17H,9-10H2,1H3
InChIKeyJWGMMHQFXHLZAK-UHFFFAOYSA-N
MW415.27 g/mol
LogP3.25
Rot. Bonds7

About N-[2-(4-bromophenoxy)ethyl]-3-methylsulfonyl-2-nitroaniline

N-[2-(4-bromophenoxy)ethyl]-3-methylsulfonyl-2-nitroaniline (PubChem CID 133393784) has the molecular formula C15H15BrN2O5S and a molecular weight of 415.27 g/mol. Its IUPAC name is N-[2-(4-bromophenoxy)ethyl]-3-methylsulfonyl-2-nitroaniline.

Molecular Properties

Compound NameN-[2-(4-bromophenoxy)ethyl]-3-methylsulfonyl-2-nitroaniline
PubChem CID133393784
Molecular FormulaC15H15BrN2O5S
Molecular Weight415.27 g/mol
Exact Mass413.99
IUPAC NameN-[2-(4-bromophenoxy)ethyl]-3-methylsulfonyl-2-nitroaniline
SMILESCS(=O)(=O)c1cccc(NCCOc2ccc(Br)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C15H15BrN2O5S/c1-24(21,22)14-4-2-3-13(15(14)18(19)20)17-9-10-23-12-7-5-11(16)6-8-12/h2-8,17H,9-10H2,1H3
InChIKeyJWGMMHQFXHLZAK-UHFFFAOYSA-N
XLogP3.25
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.27
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-(4-methylphenoxy)ethyl]-3-methylsulfonyl-2-nitroaniline
CID 133393045
3-methylsulfonyl-2-nitro-N-(2-propan-2-yloxyethyl)aniline
CID 104577123
N-[2-(2-methylprop-2-enoxy)ethyl]-3-methylsulfonyl-2-nitroaniline
CID 115870352
3-methyl-2-nitro-N-(2-phenoxyethyl)aniline
CID 102604997
N'-(3-methylsulfonyl-2-nitrophenyl)-N-(4-nitrophenyl)ethane-1,2-diamine
CID 133393185
N-methyl-3-methylsulfonyl-2-nitroaniline
CID 71377132
N-(2-bromoprop-2-enyl)-3-methylsulfonyl-2-nitroaniline
CID 113343363
N-(2-methoxy-3,3-dimethylbutyl)-3-methylsulfonyl-2-nitroaniline
CID 133414263
N-[2-(4-bromophenoxy)ethyl]-3-fluoro-2-methylaniline
CID 63490686
N-(2,2-dimethylbutyl)-3-methylsulfonyl-2-nitroaniline
CID 103462398
N-[2-(2-chlorophenyl)ethyl]-3-methylsulfonyl-2-nitroaniline
CID 133393771
N-(3-cyclopentylpropyl)-3-methylsulfonyl-2-nitroaniline
CID 133393340

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-bromophenoxy)ethyl]-3-methylsulfonyl-2-nitroaniline?
The IUPAC name of N-[2-(4-bromophenoxy)ethyl]-3-methylsulfonyl-2-nitroaniline (CID 133393784) is N-[2-(4-bromophenoxy)ethyl]-3-methylsulfonyl-2-nitroaniline.
What is the SMILES notation for N-[2-(4-bromophenoxy)ethyl]-3-methylsulfonyl-2-nitroaniline?
The canonical SMILES for N-[2-(4-bromophenoxy)ethyl]-3-methylsulfonyl-2-nitroaniline is CS(=O)(=O)c1cccc(NCCOc2ccc(Br)cc2)c1[N+](=O)[O-].
What is the InChIKey of N-[2-(4-bromophenoxy)ethyl]-3-methylsulfonyl-2-nitroaniline?
The InChIKey is JWGMMHQFXHLZAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN2O5S/c1-24(21,22)14-4-2-3-13(15(14)18(19)20)17-9-10-23-12-7-5-11(16)6-8-12/h2-8,17H,9-10H2,1H3.
What are the key properties of N-[2-(4-bromophenoxy)ethyl]-3-methylsulfonyl-2-nitroaniline?
N-[2-(4-bromophenoxy)ethyl]-3-methylsulfonyl-2-nitroaniline has a molecular weight of 415.27 g/mol, XLogP of 3.25, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-bromophenoxy)ethyl]-3-methylsulfonyl-2-nitroaniline is sourced from PubChem (CID 133393784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).