4-butan-2-yloxy-N-methyl-3-nitrobenzenesulfonamide

C11H16N2O5S — CID 70649088

IUPAC4-butan-2-yloxy-N-methyl-3-nitrobenzenesulfonamide
SMILESCCC(C)Oc1ccc(S(=O)(=O)NC)cc1[N+](=O)[O-]
InChIInChI=1S/C11H16N2O5S/c1-4-8(2)18-11-6-5-9(19(16,17)12-3)7-10(11)13(14)15/h5-8,12H,4H2,1-3H3
InChIKeyPDOKBFBOLVURSG-UHFFFAOYSA-N
MW288.32 g/mol
LogP1.68
Rot. Bonds6

About 4-butan-2-yloxy-N-methyl-3-nitrobenzenesulfonamide

4-butan-2-yloxy-N-methyl-3-nitrobenzenesulfonamide (PubChem CID 70649088) has the molecular formula C11H16N2O5S and a molecular weight of 288.32 g/mol. Its IUPAC name is 4-butan-2-yloxy-N-methyl-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-butan-2-yloxy-N-methyl-3-nitrobenzenesulfonamide
PubChem CID70649088
Molecular FormulaC11H16N2O5S
Molecular Weight288.32 g/mol
Exact Mass288.08
IUPAC Name4-butan-2-yloxy-N-methyl-3-nitrobenzenesulfonamide
SMILESCCC(C)Oc1ccc(S(=O)(=O)NC)cc1[N+](=O)[O-]
InChIInChI=1S/C11H16N2O5S/c1-4-8(2)18-11-6-5-9(19(16,17)12-3)7-10(11)13(14)15/h5-8,12H,4H2,1-3H3
InChIKeyPDOKBFBOLVURSG-UHFFFAOYSA-N
XLogP1.68
TPSA98.54 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 ≤ 51.68
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

3-nitro-4-propan-2-yloxy-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 90101060
4-(2-aminobutyl)-N-methyl-3-nitrobenzenesulfonamide
CID 63197153
4-(3,4-dichlorophenoxy)-N-methyl-3-nitrobenzenesulfonamide
CID 9281906
4-(3-hydroxybutan-2-yl)-N-methyl-3-nitrobenzenesulfonamide
CID 63205723
5-amino-2-butan-2-yloxy-N-methylbenzenesulfonamide
CID 103287793
4-(3-aminobutan-2-yl)-N-methyl-3-nitrobenzenesulfonamide
CID 63197939
2-[4-(methylsulfamoyl)-2-nitrophenyl]sulfanylpropanoic acid
CID 43386228
4-[(1S)-1-cyanoethoxy]-N,N-diethyl-3-nitrobenzenesulfonamide
CID 7546658
2-[4-(diethylsulfamoyl)-2-nitrophenoxy]-N-(methylcarbamoyl)propanamide
CID 4815313
4-[4-[ethyl(propan-2-yl)amino]anilino]-N-methyl-3-nitrobenzenesulfonamide
CID 26472281
N-[(2S)-2-hydroxypropyl]-4-methoxy-3-nitrobenzenesulfonamide
CID 83030727
N-methyl-3-nitro-4-(pyrrolidin-3-ylmethoxy)benzenesulfonamide
CID 62372465

Frequently Asked Questions

What is the IUPAC name of 4-butan-2-yloxy-N-methyl-3-nitrobenzenesulfonamide?
The IUPAC name of 4-butan-2-yloxy-N-methyl-3-nitrobenzenesulfonamide (CID 70649088) is 4-butan-2-yloxy-N-methyl-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-butan-2-yloxy-N-methyl-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-butan-2-yloxy-N-methyl-3-nitrobenzenesulfonamide is CCC(C)Oc1ccc(S(=O)(=O)NC)cc1[N+](=O)[O-].
What is the InChIKey of 4-butan-2-yloxy-N-methyl-3-nitrobenzenesulfonamide?
The InChIKey is PDOKBFBOLVURSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O5S/c1-4-8(2)18-11-6-5-9(19(16,17)12-3)7-10(11)13(14)15/h5-8,12H,4H2,1-3H3.
What are the key properties of 4-butan-2-yloxy-N-methyl-3-nitrobenzenesulfonamide?
4-butan-2-yloxy-N-methyl-3-nitrobenzenesulfonamide has a molecular weight of 288.32 g/mol, XLogP of 1.68, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butan-2-yloxy-N-methyl-3-nitrobenzenesulfonamide is sourced from PubChem (CID 70649088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).