N-[(3-hydroxycyclobutyl)methyl]-4-methoxy-2-nitrobenzenesulfonamide

C12H16N2O6S — CID 66007171

IUPACN-[(3-hydroxycyclobutyl)methyl]-4-methoxy-2-nitrobenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCC2CC(O)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H16N2O6S/c1-20-10-2-3-12(11(6-10)14(16)17)21(18,19)13-7-8-4-9(15)5-8/h2-3,6,8-9,13,15H,4-5,7H2,1H3
InChIKeyFLLZGPIAMPELIA-UHFFFAOYSA-N
MW316.34 g/mol
LogP0.65
Rot. Bonds6

About N-[(3-hydroxycyclobutyl)methyl]-4-methoxy-2-nitrobenzenesulfonamide

N-[(3-hydroxycyclobutyl)methyl]-4-methoxy-2-nitrobenzenesulfonamide (PubChem CID 66007171) has the molecular formula C12H16N2O6S and a molecular weight of 316.34 g/mol. Its IUPAC name is N-[(3-hydroxycyclobutyl)methyl]-4-methoxy-2-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[(3-hydroxycyclobutyl)methyl]-4-methoxy-2-nitrobenzenesulfonamide
PubChem CID66007171
Molecular FormulaC12H16N2O6S
Molecular Weight316.34 g/mol
Exact Mass316.07
IUPAC NameN-[(3-hydroxycyclobutyl)methyl]-4-methoxy-2-nitrobenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCC2CC(O)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H16N2O6S/c1-20-10-2-3-12(11(6-10)14(16)17)21(18,19)13-7-8-4-9(15)5-8/h2-3,6,8-9,13,15H,4-5,7H2,1H3
InChIKeyFLLZGPIAMPELIA-UHFFFAOYSA-N
XLogP0.65
TPSA118.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.34
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(2-aminoethyl)-4-methoxy-2-nitrobenzenesulfonamide;hydrochloride
CID 119960005
N-[(4-chlorophenyl)methyl]-4-methoxy-2-nitrobenzenesulfonamide
CID 19872494
N-(1-hydroxypropan-2-yl)-4-methoxy-2-nitrobenzenesulfonamide
CID 43502283
N-(2,2-difluoro-3-hydroxypropyl)-4-methoxy-2-nitrobenzenesulfonamide
CID 104858875
2-amino-N-[(3-hydroxycyclopentyl)methyl]-4-methoxybenzenesulfonamide
CID 106119187
N-(2-hydroxypentyl)-4-methoxy-2-nitrobenzenesulfonamide
CID 115754543
N-(1-hydroxy-2-methylpropan-2-yl)-4-methoxy-2-nitrobenzenesulfonamide
CID 43501926
N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-methoxy-2-nitrobenzenesulfonamide
CID 79245918
2-[(4-methoxy-2-nitrophenyl)sulfonylamino]oxyacetic acid
CID 60713550
N-[(3-hydroxycyclopentyl)methyl]-2-nitrobenzenesulfonamide
CID 103270198
4-methoxy-2-nitro-N-(3-oxopentan-2-yl)benzenesulfonamide
CID 64994519
N-(4-cyanobutyl)-4-methoxy-2-nitrobenzenesulfonamide
CID 63297229

Frequently Asked Questions

What is the IUPAC name of N-[(3-hydroxycyclobutyl)methyl]-4-methoxy-2-nitrobenzenesulfonamide?
The IUPAC name of N-[(3-hydroxycyclobutyl)methyl]-4-methoxy-2-nitrobenzenesulfonamide (CID 66007171) is N-[(3-hydroxycyclobutyl)methyl]-4-methoxy-2-nitrobenzenesulfonamide.
What is the SMILES notation for N-[(3-hydroxycyclobutyl)methyl]-4-methoxy-2-nitrobenzenesulfonamide?
The canonical SMILES for N-[(3-hydroxycyclobutyl)methyl]-4-methoxy-2-nitrobenzenesulfonamide is COc1ccc(S(=O)(=O)NCC2CC(O)C2)c([N+](=O)[O-])c1.
What is the InChIKey of N-[(3-hydroxycyclobutyl)methyl]-4-methoxy-2-nitrobenzenesulfonamide?
The InChIKey is FLLZGPIAMPELIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O6S/c1-20-10-2-3-12(11(6-10)14(16)17)21(18,19)13-7-8-4-9(15)5-8/h2-3,6,8-9,13,15H,4-5,7H2,1H3.
What are the key properties of N-[(3-hydroxycyclobutyl)methyl]-4-methoxy-2-nitrobenzenesulfonamide?
N-[(3-hydroxycyclobutyl)methyl]-4-methoxy-2-nitrobenzenesulfonamide has a molecular weight of 316.34 g/mol, XLogP of 0.65, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-hydroxycyclobutyl)methyl]-4-methoxy-2-nitrobenzenesulfonamide is sourced from PubChem (CID 66007171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).