3,3-dimethyl-2-[(2-nitrophenoxy)methyl]butane-1-sulfonamide

C13H20N2O5S — CID 65015232

IUPAC3,3-dimethyl-2-[(2-nitrophenoxy)methyl]butane-1-sulfonamide
SMILESCC(C)(C)C(COc1ccccc1[N+](=O)[O-])CS(N)(=O)=O
InChIInChI=1S/C13H20N2O5S/c1-13(2,3)10(9-21(14,18)19)8-20-12-7-5-4-6-11(12)15(16)17/h4-7,10H,8-9H2,1-3H3,(H2,14,18,19)
InChIKeyZXOLNSDGKNLHNV-UHFFFAOYSA-N
MW316.38 g/mol
LogP1.92
Rot. Bonds6

About 3,3-dimethyl-2-[(2-nitrophenoxy)methyl]butane-1-sulfonamide

3,3-dimethyl-2-[(2-nitrophenoxy)methyl]butane-1-sulfonamide (PubChem CID 65015232) has the molecular formula C13H20N2O5S and a molecular weight of 316.38 g/mol. Its IUPAC name is 3,3-dimethyl-2-[(2-nitrophenoxy)methyl]butane-1-sulfonamide.

Molecular Properties

Compound Name3,3-dimethyl-2-[(2-nitrophenoxy)methyl]butane-1-sulfonamide
PubChem CID65015232
Molecular FormulaC13H20N2O5S
Molecular Weight316.38 g/mol
Exact Mass316.11
IUPAC Name3,3-dimethyl-2-[(2-nitrophenoxy)methyl]butane-1-sulfonamide
SMILESCC(C)(C)C(COc1ccccc1[N+](=O)[O-])CS(N)(=O)=O
InChIInChI=1S/C13H20N2O5S/c1-13(2,3)10(9-21(14,18)19)8-20-12-7-5-4-6-11(12)15(16)17/h4-7,10H,8-9H2,1-3H3,(H2,14,18,19)
InChIKeyZXOLNSDGKNLHNV-UHFFFAOYSA-N
XLogP1.92
TPSA112.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 51.92
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-(bromomethyl)-3,3-dimethylbutoxy]-2-nitrobenzene
CID 65014363
2-[(2-fluorophenoxy)methyl]-3,3-dimethylbutane-1-sulfonamide
CID 65015618
2-[(4-bromo-2-methylphenoxy)methyl]-3,3-dimethylbutane-1-sulfonamide
CID 65015193
1-(4-bromophenyl)-2-(2-nitrophenoxy)ethanol
CID 110884570
2-[(2-bromo-4-methoxyphenoxy)methyl]-3,3-dimethylbutane-1-sulfonamide
CID 104708677
2-methyl-3-(2-nitrophenoxy)propanimidamide
CID 114995802
1-[2-(bromomethyl)-3,3-dimethylbutoxy]-4-methyl-2-nitrobenzene
CID 65016473
1-(tert-butylamino)-3-(2-nitrophenoxy)propan-2-ol
CID 14689265
1-(3,3-dimethylbutoxy)-2-nitrobenzene
CID 112827923
1-(2-methylbut-3-enoxy)-2-nitrobenzene
CID 57040148
2-[(3-fluorophenoxy)methyl]-3,3-dimethylbutane-1-sulfonamide
CID 65015281
1-(3-methylbutoxy)-2-nitrobenzene
CID 66612844

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-2-[(2-nitrophenoxy)methyl]butane-1-sulfonamide?
The IUPAC name of 3,3-dimethyl-2-[(2-nitrophenoxy)methyl]butane-1-sulfonamide (CID 65015232) is 3,3-dimethyl-2-[(2-nitrophenoxy)methyl]butane-1-sulfonamide.
What is the SMILES notation for 3,3-dimethyl-2-[(2-nitrophenoxy)methyl]butane-1-sulfonamide?
The canonical SMILES for 3,3-dimethyl-2-[(2-nitrophenoxy)methyl]butane-1-sulfonamide is CC(C)(C)C(COc1ccccc1[N+](=O)[O-])CS(N)(=O)=O.
What is the InChIKey of 3,3-dimethyl-2-[(2-nitrophenoxy)methyl]butane-1-sulfonamide?
The InChIKey is ZXOLNSDGKNLHNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O5S/c1-13(2,3)10(9-21(14,18)19)8-20-12-7-5-4-6-11(12)15(16)17/h4-7,10H,8-9H2,1-3H3,(H2,14,18,19).
What are the key properties of 3,3-dimethyl-2-[(2-nitrophenoxy)methyl]butane-1-sulfonamide?
3,3-dimethyl-2-[(2-nitrophenoxy)methyl]butane-1-sulfonamide has a molecular weight of 316.38 g/mol, XLogP of 1.92, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-2-[(2-nitrophenoxy)methyl]butane-1-sulfonamide is sourced from PubChem (CID 65015232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).