N-(4-hydroxybutan-2-yl)-2-methyl-5-nitrobenzenesulfonamide

C11H16N2O5S — CID 115477896

IUPACN-(4-hydroxybutan-2-yl)-2-methyl-5-nitrobenzenesulfonamide
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)NC(C)CCO
InChIInChI=1S/C11H16N2O5S/c1-8-3-4-10(13(15)16)7-11(8)19(17,18)12-9(2)5-6-14/h3-4,7,9,12,14H,5-6H2,1-2H3
InChIKeyBCZCCPBPFOSYOW-UHFFFAOYSA-N
MW288.32 g/mol
LogP0.95
Rot. Bonds6

About N-(4-hydroxybutan-2-yl)-2-methyl-5-nitrobenzenesulfonamide

N-(4-hydroxybutan-2-yl)-2-methyl-5-nitrobenzenesulfonamide (PubChem CID 115477896) has the molecular formula C11H16N2O5S and a molecular weight of 288.32 g/mol. Its IUPAC name is N-(4-hydroxybutan-2-yl)-2-methyl-5-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(4-hydroxybutan-2-yl)-2-methyl-5-nitrobenzenesulfonamide
PubChem CID115477896
Molecular FormulaC11H16N2O5S
Molecular Weight288.32 g/mol
Exact Mass288.08
IUPAC NameN-(4-hydroxybutan-2-yl)-2-methyl-5-nitrobenzenesulfonamide
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)NC(C)CCO
InChIInChI=1S/C11H16N2O5S/c1-8-3-4-10(13(15)16)7-11(8)19(17,18)12-9(2)5-6-14/h3-4,7,9,12,14H,5-6H2,1-2H3
InChIKeyBCZCCPBPFOSYOW-UHFFFAOYSA-N
XLogP0.95
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.32
LogP ≤ 50.95
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

N-(4-hydroxybutan-2-yl)-2,3-dimethyl-5-nitrobenzenesulfonamide
CID 115477818
N-(4-hydroxy-3-methylbutan-2-yl)-2-methyl-5-nitrobenzenesulfonamide
CID 115754825
N-[1-(4-bromophenyl)ethyl]-2-methyl-5-nitrobenzenesulfonamide
CID 2920405
N-(2-hydroxy-2-methylpropyl)-2-methyl-5-nitrobenzenesulfonamide
CID 65113257
N-[1-(2-chlorophenyl)ethyl]-2-methyl-5-nitrobenzenesulfonamide
CID 55352429
N-hexan-2-yl-2-(methylamino)-5-nitrobenzenesulfonamide
CID 62199906
2-amino-N-(1-methylsulfonylpropan-2-yl)-5-nitrobenzenesulfonamide
CID 64644430
2-hydroxy-3-[(2-methyl-5-nitrophenyl)sulfonylamino]propanoic acid
CID 66166278
N-(1-cyanopropan-2-yl)-2-fluoro-5-nitrobenzenesulfonamide
CID 62092809
N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]-2-methyl-5-nitrobenzenesulfonamide
CID 114749790
N-(1,3-dihydroxypropan-2-yl)-2-fluoro-5-nitrobenzenesulfonamide
CID 65314454
4-amino-N-(4-hydroxybutan-2-yl)-2-methylbenzenesulfonamide
CID 83177341

Frequently Asked Questions

What is the IUPAC name of N-(4-hydroxybutan-2-yl)-2-methyl-5-nitrobenzenesulfonamide?
The IUPAC name of N-(4-hydroxybutan-2-yl)-2-methyl-5-nitrobenzenesulfonamide (CID 115477896) is N-(4-hydroxybutan-2-yl)-2-methyl-5-nitrobenzenesulfonamide.
What is the SMILES notation for N-(4-hydroxybutan-2-yl)-2-methyl-5-nitrobenzenesulfonamide?
The canonical SMILES for N-(4-hydroxybutan-2-yl)-2-methyl-5-nitrobenzenesulfonamide is Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)NC(C)CCO.
What is the InChIKey of N-(4-hydroxybutan-2-yl)-2-methyl-5-nitrobenzenesulfonamide?
The InChIKey is BCZCCPBPFOSYOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O5S/c1-8-3-4-10(13(15)16)7-11(8)19(17,18)12-9(2)5-6-14/h3-4,7,9,12,14H,5-6H2,1-2H3.
What are the key properties of N-(4-hydroxybutan-2-yl)-2-methyl-5-nitrobenzenesulfonamide?
N-(4-hydroxybutan-2-yl)-2-methyl-5-nitrobenzenesulfonamide has a molecular weight of 288.32 g/mol, XLogP of 0.95, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-hydroxybutan-2-yl)-2-methyl-5-nitrobenzenesulfonamide is sourced from PubChem (CID 115477896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).