2-[(2-bromo-5-nitrophenoxy)methyl]-3-methylbutane-1-sulfonamide

C12H17BrN2O5S — CID 103013091

IUPAC2-[(2-bromo-5-nitrophenoxy)methyl]-3-methylbutane-1-sulfonamide
SMILESCC(C)C(COc1cc([N+](=O)[O-])ccc1Br)CS(N)(=O)=O
InChIInChI=1S/C12H17BrN2O5S/c1-8(2)9(7-21(14,18)19)6-20-12-5-10(15(16)17)3-4-11(12)13/h3-5,8-9H,6-7H2,1-2H3,(H2,14,18,19)
InChIKeyRCXTZOIAZYJOPQ-UHFFFAOYSA-N
MW381.25 g/mol
LogP2.30
Rot. Bonds7

About 2-[(2-bromo-5-nitrophenoxy)methyl]-3-methylbutane-1-sulfonamide

2-[(2-bromo-5-nitrophenoxy)methyl]-3-methylbutane-1-sulfonamide (PubChem CID 103013091) has the molecular formula C12H17BrN2O5S and a molecular weight of 381.25 g/mol. Its IUPAC name is 2-[(2-bromo-5-nitrophenoxy)methyl]-3-methylbutane-1-sulfonamide.

Molecular Properties

Compound Name2-[(2-bromo-5-nitrophenoxy)methyl]-3-methylbutane-1-sulfonamide
PubChem CID103013091
Molecular FormulaC12H17BrN2O5S
Molecular Weight381.25 g/mol
Exact Mass380.00
IUPAC Name2-[(2-bromo-5-nitrophenoxy)methyl]-3-methylbutane-1-sulfonamide
SMILESCC(C)C(COc1cc([N+](=O)[O-])ccc1Br)CS(N)(=O)=O
InChIInChI=1S/C12H17BrN2O5S/c1-8(2)9(7-21(14,18)19)6-20-12-5-10(15(16)17)3-4-11(12)13/h3-5,8-9H,6-7H2,1-2H3,(H2,14,18,19)
InChIKeyRCXTZOIAZYJOPQ-UHFFFAOYSA-N
XLogP2.30
TPSA112.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.25
LogP ≤ 52.30
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

1-(2-bromo-5-nitrophenoxy)propan-2-ol
CID 103011922
2-[(2-chloro-4-nitrophenoxy)methyl]-3-methylbutane-1-sulfonyl chloride
CID 65012724
1-(2-bromo-5-nitrophenoxy)butan-2-ol
CID 102977771
4-(2-bromo-5-nitrophenoxy)butane-1-sulfonamide
CID 103013076
2-(2-methylpropoxy)-5-nitrobenzenesulfonamide
CID 43164364
3-(2-bromo-5-nitrophenoxy)-2-phenylpropane-1-thiol
CID 103013220
1-(2-bromo-5-nitrophenoxy)-3-(propylamino)propan-2-ol
CID 103009734
ethyl 3-(2-bromo-5-nitrophenoxy)-2-(ethylamino)propanoate
CID 103012665
3-methyl-2-[(4-nitrophenoxy)methyl]butane-1-sulfonyl chloride
CID 65013180
methyl 3-(2-bromo-5-nitrophenoxy)-2-(cyclopropylamino)propanoate
CID 103012255
ethyl 2-amino-4-(2-bromo-5-nitrophenoxy)butanoate
CID 103012528
(2R)-2-(2-bromo-5-nitrophenoxy)propanoic acid
CID 103338288

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromo-5-nitrophenoxy)methyl]-3-methylbutane-1-sulfonamide?
The IUPAC name of 2-[(2-bromo-5-nitrophenoxy)methyl]-3-methylbutane-1-sulfonamide (CID 103013091) is 2-[(2-bromo-5-nitrophenoxy)methyl]-3-methylbutane-1-sulfonamide.
What is the SMILES notation for 2-[(2-bromo-5-nitrophenoxy)methyl]-3-methylbutane-1-sulfonamide?
The canonical SMILES for 2-[(2-bromo-5-nitrophenoxy)methyl]-3-methylbutane-1-sulfonamide is CC(C)C(COc1cc([N+](=O)[O-])ccc1Br)CS(N)(=O)=O.
What is the InChIKey of 2-[(2-bromo-5-nitrophenoxy)methyl]-3-methylbutane-1-sulfonamide?
The InChIKey is RCXTZOIAZYJOPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O5S/c1-8(2)9(7-21(14,18)19)6-20-12-5-10(15(16)17)3-4-11(12)13/h3-5,8-9H,6-7H2,1-2H3,(H2,14,18,19).
What are the key properties of 2-[(2-bromo-5-nitrophenoxy)methyl]-3-methylbutane-1-sulfonamide?
2-[(2-bromo-5-nitrophenoxy)methyl]-3-methylbutane-1-sulfonamide has a molecular weight of 381.25 g/mol, XLogP of 2.30, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromo-5-nitrophenoxy)methyl]-3-methylbutane-1-sulfonamide is sourced from PubChem (CID 103013091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).