N-(2-bromo-4-nitrophenyl)-2-(methylamino)ethanesulfonamide

C9H12BrN3O4S — CID 114003680

IUPACN-(2-bromo-4-nitrophenyl)-2-(methylamino)ethanesulfonamide
SMILESCNCCS(=O)(=O)Nc1ccc([N+](=O)[O-])cc1Br
InChIInChI=1S/C9H12BrN3O4S/c1-11-4-5-18(16,17)12-9-3-2-7(13(14)15)6-8(9)10/h2-3,6,11-12H,4-5H2,1H3
InChIKeyIUVVTCKSIRKHGD-UHFFFAOYSA-N
MW338.18 g/mol
LogP1.32
Rot. Bonds6

About N-(2-bromo-4-nitrophenyl)-2-(methylamino)ethanesulfonamide

N-(2-bromo-4-nitrophenyl)-2-(methylamino)ethanesulfonamide (PubChem CID 114003680) has the molecular formula C9H12BrN3O4S and a molecular weight of 338.18 g/mol. Its IUPAC name is N-(2-bromo-4-nitrophenyl)-2-(methylamino)ethanesulfonamide.

Molecular Properties

Compound NameN-(2-bromo-4-nitrophenyl)-2-(methylamino)ethanesulfonamide
PubChem CID114003680
Molecular FormulaC9H12BrN3O4S
Molecular Weight338.18 g/mol
Exact Mass336.97
IUPAC NameN-(2-bromo-4-nitrophenyl)-2-(methylamino)ethanesulfonamide
SMILESCNCCS(=O)(=O)Nc1ccc([N+](=O)[O-])cc1Br
InChIInChI=1S/C9H12BrN3O4S/c1-11-4-5-18(16,17)12-9-3-2-7(13(14)15)6-8(9)10/h2-3,6,11-12H,4-5H2,1H3
InChIKeyIUVVTCKSIRKHGD-UHFFFAOYSA-N
XLogP1.32
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.18
LogP ≤ 51.32
H-Bond Donors ≤ 52
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
N-(2-bromo-4-nitrophenyl)-1-cyanomethanesulfonamide
CID 107810838
2-bromo-4-nitro-1-(sulfamoylamino)benzene
CID 112573617
2-bromo-N-(2-ethylsulfonylethyl)-4-nitroaniline
CID 114111392
N-(2-chloro-4-nitrophenyl)propane-1-sulfonamide
CID 60641413
1-(2-bromo-5-nitrophenyl)-N-methylmethanamine
CID 59315032
4-[(2-bromo-4-nitroanilino)methyl]-N-methylbenzenesulfonamide
CID 133310257
2-bromo-N-(2-ethylbutyl)-4-nitroaniline
CID 43742267
N-[2-(2-bromo-4-nitroanilino)ethyl]-4-methylbenzenesulfonamide
CID 133329975
2-bromo-N-[2-(methylsulfamoyl)ethyl]-5-nitrobenzamide
CID 106336080
2-bromo-N-(2,3-dimethylbutyl)-4-nitroaniline
CID 64598369
4-[(2-methyl-4-nitrophenyl)sulfamoyl]butanoic acid
CID 43712843

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-4-nitrophenyl)-2-(methylamino)ethanesulfonamide?
The IUPAC name of N-(2-bromo-4-nitrophenyl)-2-(methylamino)ethanesulfonamide (CID 114003680) is N-(2-bromo-4-nitrophenyl)-2-(methylamino)ethanesulfonamide.
What is the SMILES notation for N-(2-bromo-4-nitrophenyl)-2-(methylamino)ethanesulfonamide?
The canonical SMILES for N-(2-bromo-4-nitrophenyl)-2-(methylamino)ethanesulfonamide is CNCCS(=O)(=O)Nc1ccc([N+](=O)[O-])cc1Br.
What is the InChIKey of N-(2-bromo-4-nitrophenyl)-2-(methylamino)ethanesulfonamide?
The InChIKey is IUVVTCKSIRKHGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrN3O4S/c1-11-4-5-18(16,17)12-9-3-2-7(13(14)15)6-8(9)10/h2-3,6,11-12H,4-5H2,1H3.
What are the key properties of N-(2-bromo-4-nitrophenyl)-2-(methylamino)ethanesulfonamide?
N-(2-bromo-4-nitrophenyl)-2-(methylamino)ethanesulfonamide has a molecular weight of 338.18 g/mol, XLogP of 1.32, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-4-nitrophenyl)-2-(methylamino)ethanesulfonamide is sourced from PubChem (CID 114003680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).