N-(cyclobutylmethyl)-4-hydroxy-N-methyl-3-nitrobenzenesulfonamide

C12H16N2O5S — CID 62855121

IUPACN-(cyclobutylmethyl)-4-hydroxy-N-methyl-3-nitrobenzenesulfonamide
SMILESCN(CC1CCC1)S(=O)(=O)c1ccc(O)c([N+](=O)[O-])c1
InChIInChI=1S/C12H16N2O5S/c1-13(8-9-3-2-4-9)20(18,19)10-5-6-12(15)11(7-10)14(16)17/h5-7,9,15H,2-4,8H2,1H3
InChIKeyXAFXDPZMUDOFTJ-UHFFFAOYSA-N
MW300.34 g/mol
LogP1.72
Rot. Bonds5

About N-(cyclobutylmethyl)-4-hydroxy-N-methyl-3-nitrobenzenesulfonamide

N-(cyclobutylmethyl)-4-hydroxy-N-methyl-3-nitrobenzenesulfonamide (PubChem CID 62855121) has the molecular formula C12H16N2O5S and a molecular weight of 300.34 g/mol. Its IUPAC name is N-(cyclobutylmethyl)-4-hydroxy-N-methyl-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(cyclobutylmethyl)-4-hydroxy-N-methyl-3-nitrobenzenesulfonamide
PubChem CID62855121
Molecular FormulaC12H16N2O5S
Molecular Weight300.34 g/mol
Exact Mass300.08
IUPAC NameN-(cyclobutylmethyl)-4-hydroxy-N-methyl-3-nitrobenzenesulfonamide
SMILESCN(CC1CCC1)S(=O)(=O)c1ccc(O)c([N+](=O)[O-])c1
InChIInChI=1S/C12H16N2O5S/c1-13(8-9-3-2-4-9)20(18,19)10-5-6-12(15)11(7-10)14(16)17/h5-7,9,15H,2-4,8H2,1H3
InChIKeyXAFXDPZMUDOFTJ-UHFFFAOYSA-N
XLogP1.72
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 51.72
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

4-hydroxy-N-methyl-3-nitro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide
CID 106607126
N-cyclopentyl-4-hydroxy-N-methyl-3-nitrobenzenesulfonamide
CID 43213246
3-amino-N-(cyclopentylmethyl)-N-methyl-4-nitrobenzenesulfonamide
CID 82846072
4-hydroxy-N-(2-hydroxyethyl)-N-methyl-3-nitrobenzenesulfonamide
CID 60961659
4-hydroxy-N-methyl-3-nitro-N-pentylbenzenesulfonamide
CID 43295273
4-hydroxy-N-methyl-N-(3-methylbutyl)-3-nitrobenzenesulfonamide
CID 61067946
5-[cyclopropylmethyl(methyl)sulfamoyl]-2-hydroxybenzoic acid
CID 54876183
N-(cyclohexylmethyl)-3-hydroxy-N-methylbenzenesulfonamide
CID 81259352
4-hydroxy-N-methyl-N-(2-methylbutan-2-yl)-3-nitrobenzenesulfonamide
CID 63958971
3-amino-N-(cyclobutylmethyl)-4-ethyl-N-methylbenzenesulfonamide
CID 62860940
4-hydroxy-N-methyl-3-nitro-N-pentan-2-ylbenzenesulfonamide
CID 43430440
N-(azetidin-3-yl)-N-ethyl-4-hydroxy-3-nitrobenzenesulfonamide
CID 66184709

Frequently Asked Questions

What is the IUPAC name of N-(cyclobutylmethyl)-4-hydroxy-N-methyl-3-nitrobenzenesulfonamide?
The IUPAC name of N-(cyclobutylmethyl)-4-hydroxy-N-methyl-3-nitrobenzenesulfonamide (CID 62855121) is N-(cyclobutylmethyl)-4-hydroxy-N-methyl-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-(cyclobutylmethyl)-4-hydroxy-N-methyl-3-nitrobenzenesulfonamide?
The canonical SMILES for N-(cyclobutylmethyl)-4-hydroxy-N-methyl-3-nitrobenzenesulfonamide is CN(CC1CCC1)S(=O)(=O)c1ccc(O)c([N+](=O)[O-])c1.
What is the InChIKey of N-(cyclobutylmethyl)-4-hydroxy-N-methyl-3-nitrobenzenesulfonamide?
The InChIKey is XAFXDPZMUDOFTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O5S/c1-13(8-9-3-2-4-9)20(18,19)10-5-6-12(15)11(7-10)14(16)17/h5-7,9,15H,2-4,8H2,1H3.
What are the key properties of N-(cyclobutylmethyl)-4-hydroxy-N-methyl-3-nitrobenzenesulfonamide?
N-(cyclobutylmethyl)-4-hydroxy-N-methyl-3-nitrobenzenesulfonamide has a molecular weight of 300.34 g/mol, XLogP of 1.72, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclobutylmethyl)-4-hydroxy-N-methyl-3-nitrobenzenesulfonamide is sourced from PubChem (CID 62855121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).