4-bromo-N-(1-ethylsulfonylpropan-2-yl)-2-nitroaniline

C11H15BrN2O4S — CID 115625334

IUPAC4-bromo-N-(1-ethylsulfonylpropan-2-yl)-2-nitroaniline
SMILESCCS(=O)(=O)CC(C)Nc1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C11H15BrN2O4S/c1-3-19(17,18)7-8(2)13-10-5-4-9(12)6-11(10)14(15)16/h4-6,8,13H,3,7H2,1-2H3
InChIKeyGZHMBPUFPJNISY-UHFFFAOYSA-N
MW351.22 g/mol
LogP2.59
Rot. Bonds6

About 4-bromo-N-(1-ethylsulfonylpropan-2-yl)-2-nitroaniline

4-bromo-N-(1-ethylsulfonylpropan-2-yl)-2-nitroaniline (PubChem CID 115625334) has the molecular formula C11H15BrN2O4S and a molecular weight of 351.22 g/mol. Its IUPAC name is 4-bromo-N-(1-ethylsulfonylpropan-2-yl)-2-nitroaniline.

Molecular Properties

Compound Name4-bromo-N-(1-ethylsulfonylpropan-2-yl)-2-nitroaniline
PubChem CID115625334
Molecular FormulaC11H15BrN2O4S
Molecular Weight351.22 g/mol
Exact Mass349.99
IUPAC Name4-bromo-N-(1-ethylsulfonylpropan-2-yl)-2-nitroaniline
SMILESCCS(=O)(=O)CC(C)Nc1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C11H15BrN2O4S/c1-3-19(17,18)7-8(2)13-10-5-4-9(12)6-11(10)14(15)16/h4-6,8,13H,3,7H2,1-2H3
InChIKeyGZHMBPUFPJNISY-UHFFFAOYSA-N
XLogP2.59
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.22
LogP ≤ 52.59
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

4-N-(4-bromo-2-nitrophenyl)-1-N,1-N-diethylpentane-1,4-diamine
CID 43082229
4-bromo-N-(2,6-dimethylheptan-4-yl)-2-nitroaniline
CID 43746544
2-N-(4-bromo-2-nitrophenyl)-3-methylbutane-1,2-diamine
CID 65192181
(2S)-2-(4-bromo-2-nitroanilino)-3-methylbutanoic acid
CID 93310217
4-bromo-N-(1-morpholin-4-ylpropan-2-yl)-2-nitroaniline
CID 60964780
4-bromo-N-[1-(4-methylphenyl)ethyl]-2-nitroaniline
CID 43746616
5-[1-(4-bromo-2-nitroanilino)ethyl]benzene-1,3-diol
CID 107705938
4-bromo-2-nitro-N-(1-piperidin-2-ylpropan-2-yl)aniline
CID 79538410
N-(1-ethylsulfonylpropan-2-yl)-3-methyl-4-nitroaniline
CID 56789851
3-[1-(4-bromo-2-nitroanilino)ethyl]benzenesulfonamide
CID 55767208
N-butan-2-yl-4-chloro-2-nitroaniline
CID 43080388
4-bromo-N-[1-(5-methylthiophen-2-yl)ethyl]-2-nitroaniline
CID 43746610

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(1-ethylsulfonylpropan-2-yl)-2-nitroaniline?
The IUPAC name of 4-bromo-N-(1-ethylsulfonylpropan-2-yl)-2-nitroaniline (CID 115625334) is 4-bromo-N-(1-ethylsulfonylpropan-2-yl)-2-nitroaniline.
What is the SMILES notation for 4-bromo-N-(1-ethylsulfonylpropan-2-yl)-2-nitroaniline?
The canonical SMILES for 4-bromo-N-(1-ethylsulfonylpropan-2-yl)-2-nitroaniline is CCS(=O)(=O)CC(C)Nc1ccc(Br)cc1[N+](=O)[O-].
What is the InChIKey of 4-bromo-N-(1-ethylsulfonylpropan-2-yl)-2-nitroaniline?
The InChIKey is GZHMBPUFPJNISY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrN2O4S/c1-3-19(17,18)7-8(2)13-10-5-4-9(12)6-11(10)14(15)16/h4-6,8,13H,3,7H2,1-2H3.
What are the key properties of 4-bromo-N-(1-ethylsulfonylpropan-2-yl)-2-nitroaniline?
4-bromo-N-(1-ethylsulfonylpropan-2-yl)-2-nitroaniline has a molecular weight of 351.22 g/mol, XLogP of 2.59, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(1-ethylsulfonylpropan-2-yl)-2-nitroaniline is sourced from PubChem (CID 115625334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).