4-(3-hydroxybutan-2-yl)-N-methyl-3-nitrobenzenesulfonamide

C11H16N2O5S — CID 63205723

IUPAC4-(3-hydroxybutan-2-yl)-N-methyl-3-nitrobenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(C(C)C(C)O)c([N+](=O)[O-])c1
InChIInChI=1S/C11H16N2O5S/c1-7(8(2)14)10-5-4-9(19(17,18)12-3)6-11(10)13(15)16/h4-8,12,14H,1-3H3
InChIKeyUFYMTHPWICZRDD-UHFFFAOYSA-N
MW288.33 g/mol
LogP0.99
Rot. Bonds5

About 4-(3-hydroxybutan-2-yl)-N-methyl-3-nitrobenzenesulfonamide

4-(3-hydroxybutan-2-yl)-N-methyl-3-nitrobenzenesulfonamide (PubChem CID 63205723) has the molecular formula C11H16N2O5S and a molecular weight of 288.33 g/mol. Its IUPAC name is 4-(3-hydroxybutan-2-yl)-N-methyl-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-(3-hydroxybutan-2-yl)-N-methyl-3-nitrobenzenesulfonamide
PubChem CID63205723
Molecular FormulaC11H16N2O5S
Molecular Weight288.33 g/mol
Exact Mass288.08
IUPAC Name4-(3-hydroxybutan-2-yl)-N-methyl-3-nitrobenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(C(C)C(C)O)c([N+](=O)[O-])c1
InChIInChI=1S/C11H16N2O5S/c1-7(8(2)14)10-5-4-9(19(17,18)12-3)6-11(10)13(15)16/h4-8,12,14H,1-3H3
InChIKeyUFYMTHPWICZRDD-UHFFFAOYSA-N
XLogP0.99
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.33
LogP ≤ 50.99
H-Bond Donors ≤ 52
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

4-(3-aminobutan-2-yl)-N-methyl-3-nitrobenzenesulfonamide
CID 63197939
2-[4-(methylsulfamoyl)-2-nitrophenyl]sulfanylpropanoic acid
CID 43386228
(2R)-2-[4-(methylsulfamoyl)-2-nitroanilino]propanoic acid
CID 120964478
3-(5-chloro-2-nitrophenyl)butan-2-ol
CID 115472092
2-(4-methylsulfonyl-2-nitrophenyl)pentan-3-ol
CID 55222310
3-nitro-4-propan-2-ylbenzenesulfonate
CID 58734670
N-hydroxy-3-nitro-4-pentan-3-ylbenzenesulfonamide
CID 126536411
4-butan-2-yloxy-N-methyl-3-nitrobenzenesulfonamide
CID 70649088
4-(3-chlorobutan-2-yl)-3-nitrobenzenesulfonamide
CID 63203202
N-methyl-4-[(3-methyl-3-phenylbutan-2-yl)amino]-3-nitrobenzenesulfonamide
CID 133349973
N-methyl-3-nitro-4-[[(2S)-2-phenylpropyl]amino]benzenesulfonamide
CID 9110074
4-(1-hydroxybut-3-yn-2-ylamino)-N-methyl-3-nitrobenzenesulfonamide
CID 126827356

Frequently Asked Questions

What is the IUPAC name of 4-(3-hydroxybutan-2-yl)-N-methyl-3-nitrobenzenesulfonamide?
The IUPAC name of 4-(3-hydroxybutan-2-yl)-N-methyl-3-nitrobenzenesulfonamide (CID 63205723) is 4-(3-hydroxybutan-2-yl)-N-methyl-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-(3-hydroxybutan-2-yl)-N-methyl-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-(3-hydroxybutan-2-yl)-N-methyl-3-nitrobenzenesulfonamide is CNS(=O)(=O)c1ccc(C(C)C(C)O)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(3-hydroxybutan-2-yl)-N-methyl-3-nitrobenzenesulfonamide?
The InChIKey is UFYMTHPWICZRDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O5S/c1-7(8(2)14)10-5-4-9(19(17,18)12-3)6-11(10)13(15)16/h4-8,12,14H,1-3H3.
What are the key properties of 4-(3-hydroxybutan-2-yl)-N-methyl-3-nitrobenzenesulfonamide?
4-(3-hydroxybutan-2-yl)-N-methyl-3-nitrobenzenesulfonamide has a molecular weight of 288.33 g/mol, XLogP of 0.99, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-hydroxybutan-2-yl)-N-methyl-3-nitrobenzenesulfonamide is sourced from PubChem (CID 63205723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).