2,2-dimethyl-3-(3-nitrophenoxy)propane-1-sulfonamide

C11H16N2O5S — CID 64999478

IUPAC2,2-dimethyl-3-(3-nitrophenoxy)propane-1-sulfonamide
SMILESCC(C)(COc1cccc([N+](=O)[O-])c1)CS(N)(=O)=O
InChIInChI=1S/C11H16N2O5S/c1-11(2,8-19(12,16)17)7-18-10-5-3-4-9(6-10)13(14)15/h3-6H,7-8H2,1-2H3,(H2,12,16,17)
InChIKeySMTBBRPDZJUSKW-UHFFFAOYSA-N
MW288.32 g/mol
LogP1.29
Rot. Bonds6

About 2,2-dimethyl-3-(3-nitrophenoxy)propane-1-sulfonamide

2,2-dimethyl-3-(3-nitrophenoxy)propane-1-sulfonamide (PubChem CID 64999478) has the molecular formula C11H16N2O5S and a molecular weight of 288.32 g/mol. Its IUPAC name is 2,2-dimethyl-3-(3-nitrophenoxy)propane-1-sulfonamide.

Molecular Properties

Compound Name2,2-dimethyl-3-(3-nitrophenoxy)propane-1-sulfonamide
PubChem CID64999478
Molecular FormulaC11H16N2O5S
Molecular Weight288.32 g/mol
Exact Mass288.08
IUPAC Name2,2-dimethyl-3-(3-nitrophenoxy)propane-1-sulfonamide
SMILESCC(C)(COc1cccc([N+](=O)[O-])c1)CS(N)(=O)=O
InChIInChI=1S/C11H16N2O5S/c1-11(2,8-19(12,16)17)7-18-10-5-3-4-9(6-10)13(14)15/h3-6H,7-8H2,1-2H3,(H2,12,16,17)
InChIKeySMTBBRPDZJUSKW-UHFFFAOYSA-N
XLogP1.29
TPSA112.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.32
LogP ≤ 51.29
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

2,2-dimethyl-3-(3-nitrophenoxy)propanamide
CID 82041475
1-(3-nitrophenoxy)-2-phenylpropan-2-ol
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bis(1-nitro-3-[(3-nitrophenoxy)methoxy]benzene);dihydrochloride
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1-nitro-3-[4-(3-nitrophenoxy)butoxy]benzene
CID 606509
[1-[(3-nitrophenoxy)methyl]cyclopentyl]methanesulfonamide
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CID 162317820
CID 162317820
4-nitro-2-[(3-nitrophenoxy)methyl]aniline
CID 62195790
2-methyl-3-(3-nitrophenoxy)propan-1-ol
CID 115870764
1-methoxy-3-nitrobenzene;sulfuryl dichloride
CID 87396674
1-nitro-3-octoxybenzene
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2-methyl-3-(3-nitrophenoxy)propanenitrile
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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-(3-nitrophenoxy)propane-1-sulfonamide?
The IUPAC name of 2,2-dimethyl-3-(3-nitrophenoxy)propane-1-sulfonamide (CID 64999478) is 2,2-dimethyl-3-(3-nitrophenoxy)propane-1-sulfonamide.
What is the SMILES notation for 2,2-dimethyl-3-(3-nitrophenoxy)propane-1-sulfonamide?
The canonical SMILES for 2,2-dimethyl-3-(3-nitrophenoxy)propane-1-sulfonamide is CC(C)(COc1cccc([N+](=O)[O-])c1)CS(N)(=O)=O.
What is the InChIKey of 2,2-dimethyl-3-(3-nitrophenoxy)propane-1-sulfonamide?
The InChIKey is SMTBBRPDZJUSKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O5S/c1-11(2,8-19(12,16)17)7-18-10-5-3-4-9(6-10)13(14)15/h3-6H,7-8H2,1-2H3,(H2,12,16,17).
What are the key properties of 2,2-dimethyl-3-(3-nitrophenoxy)propane-1-sulfonamide?
2,2-dimethyl-3-(3-nitrophenoxy)propane-1-sulfonamide has a molecular weight of 288.32 g/mol, XLogP of 1.29, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-(3-nitrophenoxy)propane-1-sulfonamide is sourced from PubChem (CID 64999478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).