2-bromo-N-(2-ethylsulfonylethyl)-4-nitroaniline

C10H13BrN2O4S — CID 114111392

IUPAC2-bromo-N-(2-ethylsulfonylethyl)-4-nitroaniline
SMILESCCS(=O)(=O)CCNc1ccc([N+](=O)[O-])cc1Br
InChIInChI=1S/C10H13BrN2O4S/c1-2-18(16,17)6-5-12-10-4-3-8(13(14)15)7-9(10)11/h3-4,7,12H,2,5-6H2,1H3
InChIKeyMDSOJQRZHOBJHR-UHFFFAOYSA-N
MW337.20 g/mol
LogP2.20
Rot. Bonds6

About 2-bromo-N-(2-ethylsulfonylethyl)-4-nitroaniline

2-bromo-N-(2-ethylsulfonylethyl)-4-nitroaniline (PubChem CID 114111392) has the molecular formula C10H13BrN2O4S and a molecular weight of 337.20 g/mol. Its IUPAC name is 2-bromo-N-(2-ethylsulfonylethyl)-4-nitroaniline.

Molecular Properties

Compound Name2-bromo-N-(2-ethylsulfonylethyl)-4-nitroaniline
PubChem CID114111392
Molecular FormulaC10H13BrN2O4S
Molecular Weight337.20 g/mol
Exact Mass335.98
IUPAC Name2-bromo-N-(2-ethylsulfonylethyl)-4-nitroaniline
SMILESCCS(=O)(=O)CCNc1ccc([N+](=O)[O-])cc1Br
InChIInChI=1S/C10H13BrN2O4S/c1-2-18(16,17)6-5-12-10-4-3-8(13(14)15)7-9(10)11/h3-4,7,12H,2,5-6H2,1H3
InChIKeyMDSOJQRZHOBJHR-UHFFFAOYSA-N
XLogP2.20
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.20
LogP ≤ 52.20
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-(2-bromo-4-nitrophenyl)ethanesulfonamide
CID 60642817
2-bromo-N-(2-ethylbutyl)-4-nitroaniline
CID 43742267
N-[2-(2-bromo-4-nitroanilino)ethyl]-4-methylbenzenesulfonamide
CID 133329975
N-(2-bromo-4-nitrophenyl)-2-(methylamino)ethanesulfonamide
CID 114003680
2-bromo-N-[(4-ethylphenyl)methyl]-4-nitroaniline
CID 43742237
2-bromo-4-nitro-N-(2-phenylethyl)aniline
CID 2767749
N'-(2-bromo-4-nitrophenyl)-N-(2-methoxyethyl)ethane-1,2-diamine
CID 83030287
2-bromo-N-(2,3-dimethylbutyl)-4-nitroaniline
CID 64598369
2-bromo-N-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-4-nitroaniline
CID 133459089
4-[(2-bromo-4-nitroanilino)methyl]-N-methylbenzenesulfonamide
CID 133310257
ethyl 4-(2-bromo-4-nitroanilino)butanoate
CID 64579336
N-(2-ethylsulfonylethyl)-4-methyl-2-nitroaniline
CID 103846631

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(2-ethylsulfonylethyl)-4-nitroaniline?
The IUPAC name of 2-bromo-N-(2-ethylsulfonylethyl)-4-nitroaniline (CID 114111392) is 2-bromo-N-(2-ethylsulfonylethyl)-4-nitroaniline.
What is the SMILES notation for 2-bromo-N-(2-ethylsulfonylethyl)-4-nitroaniline?
The canonical SMILES for 2-bromo-N-(2-ethylsulfonylethyl)-4-nitroaniline is CCS(=O)(=O)CCNc1ccc([N+](=O)[O-])cc1Br.
What is the InChIKey of 2-bromo-N-(2-ethylsulfonylethyl)-4-nitroaniline?
The InChIKey is MDSOJQRZHOBJHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrN2O4S/c1-2-18(16,17)6-5-12-10-4-3-8(13(14)15)7-9(10)11/h3-4,7,12H,2,5-6H2,1H3.
What are the key properties of 2-bromo-N-(2-ethylsulfonylethyl)-4-nitroaniline?
2-bromo-N-(2-ethylsulfonylethyl)-4-nitroaniline has a molecular weight of 337.20 g/mol, XLogP of 2.20, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(2-ethylsulfonylethyl)-4-nitroaniline is sourced from PubChem (CID 114111392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).