3-(4-bromo-2-methyl-6-nitrophenoxy)propane-1-sulfonamide

C10H13BrN2O5S — CID 79843683

IUPAC3-(4-bromo-2-methyl-6-nitrophenoxy)propane-1-sulfonamide
SMILESCc1cc(Br)cc([N+](=O)[O-])c1OCCCS(N)(=O)=O
InChIInChI=1S/C10H13BrN2O5S/c1-7-5-8(11)6-9(13(14)15)10(7)18-3-2-4-19(12,16)17/h5-6H,2-4H2,1H3,(H2,12,16,17)
InChIKeySSWNFWAVOSINLI-UHFFFAOYSA-N
MW353.19 g/mol
LogP1.72
Rot. Bonds6

About 3-(4-bromo-2-methyl-6-nitrophenoxy)propane-1-sulfonamide

3-(4-bromo-2-methyl-6-nitrophenoxy)propane-1-sulfonamide (PubChem CID 79843683) has the molecular formula C10H13BrN2O5S and a molecular weight of 353.19 g/mol. Its IUPAC name is 3-(4-bromo-2-methyl-6-nitrophenoxy)propane-1-sulfonamide.

Molecular Properties

Compound Name3-(4-bromo-2-methyl-6-nitrophenoxy)propane-1-sulfonamide
PubChem CID79843683
Molecular FormulaC10H13BrN2O5S
Molecular Weight353.19 g/mol
Exact Mass351.97
IUPAC Name3-(4-bromo-2-methyl-6-nitrophenoxy)propane-1-sulfonamide
SMILESCc1cc(Br)cc([N+](=O)[O-])c1OCCCS(N)(=O)=O
InChIInChI=1S/C10H13BrN2O5S/c1-7-5-8(11)6-9(13(14)15)10(7)18-3-2-4-19(12,16)17/h5-6H,2-4H2,1H3,(H2,12,16,17)
InChIKeySSWNFWAVOSINLI-UHFFFAOYSA-N
XLogP1.72
TPSA112.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.19
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

3-(4-bromo-2-methyl-6-nitrophenoxy)propane-1-sulfonyl chloride
CID 79842594
5-(4-bromo-2-methyl-6-nitrophenoxy)pentan-2-one
CID 79844964
1-(4-bromo-2-methyl-6-nitrophenoxy)propan-2-amine
CID 102689396
1-[5-bromo-2-(3-methylsulfonylpropoxy)-3-nitrophenyl]ethanone
CID 116541744
4-(4-bromo-2-methyl-6-nitrophenoxy)-2-methyl-2-(methylamino)butanoic acid
CID 79843180
2-amino-3-(4-bromo-2-methyl-6-nitrophenoxy)propanoic acid
CID 79844114
5-bromo-2-[2-(bromomethyl)-3,3-dimethylbutoxy]-1-methyl-3-nitrobenzene
CID 79844931
1-(4-bromo-2-methyl-6-nitrophenoxy)-3-methylbutan-2-one
CID 79841915
5-bromo-2-(2,2-diethoxyethoxy)-1-methyl-3-nitrobenzene
CID 79842583
6-[(4-bromo-2-methyl-6-nitrophenoxy)methyl]pyridin-2-amine
CID 79841922
1-[(4-bromo-2-methyl-6-nitrophenoxy)methyl]cyclohexan-1-ol
CID 79844974
ethyl 4-(4-bromo-2-methyl-6-nitrophenoxy)-3-oxobutanoate
CID 79843836

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-2-methyl-6-nitrophenoxy)propane-1-sulfonamide?
The IUPAC name of 3-(4-bromo-2-methyl-6-nitrophenoxy)propane-1-sulfonamide (CID 79843683) is 3-(4-bromo-2-methyl-6-nitrophenoxy)propane-1-sulfonamide.
What is the SMILES notation for 3-(4-bromo-2-methyl-6-nitrophenoxy)propane-1-sulfonamide?
The canonical SMILES for 3-(4-bromo-2-methyl-6-nitrophenoxy)propane-1-sulfonamide is Cc1cc(Br)cc([N+](=O)[O-])c1OCCCS(N)(=O)=O.
What is the InChIKey of 3-(4-bromo-2-methyl-6-nitrophenoxy)propane-1-sulfonamide?
The InChIKey is SSWNFWAVOSINLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrN2O5S/c1-7-5-8(11)6-9(13(14)15)10(7)18-3-2-4-19(12,16)17/h5-6H,2-4H2,1H3,(H2,12,16,17).
What are the key properties of 3-(4-bromo-2-methyl-6-nitrophenoxy)propane-1-sulfonamide?
3-(4-bromo-2-methyl-6-nitrophenoxy)propane-1-sulfonamide has a molecular weight of 353.19 g/mol, XLogP of 1.72, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-2-methyl-6-nitrophenoxy)propane-1-sulfonamide is sourced from PubChem (CID 79843683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).