N-(3-aminocyclobutyl)-2-methoxy-4-nitrobenzenesulfonamide

C11H15N3O5S — CID 43597874

IUPACN-(3-aminocyclobutyl)-2-methoxy-4-nitrobenzenesulfonamide
SMILESCOc1cc([N+](=O)[O-])ccc1S(=O)(=O)NC1CC(N)C1
InChIInChI=1S/C11H15N3O5S/c1-19-10-6-9(14(15)16)2-3-11(10)20(17,18)13-8-4-7(12)5-8/h2-3,6-8,13H,4-5,12H2,1H3
InChIKeyQIIBTFNKAXCQPR-UHFFFAOYSA-N
MW301.32 g/mol
LogP0.37
Rot. Bonds5

About N-(3-aminocyclobutyl)-2-methoxy-4-nitrobenzenesulfonamide

N-(3-aminocyclobutyl)-2-methoxy-4-nitrobenzenesulfonamide (PubChem CID 43597874) has the molecular formula C11H15N3O5S and a molecular weight of 301.32 g/mol. Its IUPAC name is N-(3-aminocyclobutyl)-2-methoxy-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(3-aminocyclobutyl)-2-methoxy-4-nitrobenzenesulfonamide
PubChem CID43597874
Molecular FormulaC11H15N3O5S
Molecular Weight301.32 g/mol
Exact Mass301.07
IUPAC NameN-(3-aminocyclobutyl)-2-methoxy-4-nitrobenzenesulfonamide
SMILESCOc1cc([N+](=O)[O-])ccc1S(=O)(=O)NC1CC(N)C1
InChIInChI=1S/C11H15N3O5S/c1-19-10-6-9(14(15)16)2-3-11(10)20(17,18)13-8-4-7(12)5-8/h2-3,6-8,13H,4-5,12H2,1H3
InChIKeyQIIBTFNKAXCQPR-UHFFFAOYSA-N
XLogP0.37
TPSA124.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.32
LogP ≤ 50.37
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-amino-2-methylpropyl)-2-methoxy-4-nitrobenzenesulfonamide;hydrochloride
CID 119988044
N-[1-(1-adamantyl)ethyl]-2-methoxy-4-nitrobenzenesulfonamide
CID 55689590
N-(3-aminocyclobutyl)-2-bromo-4,5-dimethoxybenzenesulfonamide
CID 43597871
N-(3-aminocyclobutyl)-4-chloro-2-nitrobenzenesulfonamide
CID 43597678
N-(3-aminocyclobutyl)-4-fluoro-2-nitrobenzenesulfonamide
CID 43597679
2-methoxy-N-[(4-methylphenyl)methyl]-4-nitrobenzenesulfonamide
CID 39619479
N-(2-chloroprop-2-enyl)-2-methoxy-4-nitrobenzenesulfonamide
CID 113238992
N-[1-(aminomethyl)cyclopentyl]-2-methoxy-4-nitrobenzenesulfonamide
CID 119980674
N-(1-hydroxy-2-methylpropan-2-yl)-2-methoxy-4-nitrobenzenesulfonamide
CID 43501815
(3R,5R)-1-(2-methoxy-4-nitrophenyl)sulfonyl-3,5-dimethylpiperidine
CID 39618064
(2S)-2-[(2-methoxy-4-nitrophenyl)sulfonylamino]propanoic acid
CID 61132115
N-(3-aminocyclobutyl)-2-methyl-3-nitrobenzenesulfonamide
CID 43597771

Frequently Asked Questions

What is the IUPAC name of N-(3-aminocyclobutyl)-2-methoxy-4-nitrobenzenesulfonamide?
The IUPAC name of N-(3-aminocyclobutyl)-2-methoxy-4-nitrobenzenesulfonamide (CID 43597874) is N-(3-aminocyclobutyl)-2-methoxy-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-(3-aminocyclobutyl)-2-methoxy-4-nitrobenzenesulfonamide?
The canonical SMILES for N-(3-aminocyclobutyl)-2-methoxy-4-nitrobenzenesulfonamide is COc1cc([N+](=O)[O-])ccc1S(=O)(=O)NC1CC(N)C1.
What is the InChIKey of N-(3-aminocyclobutyl)-2-methoxy-4-nitrobenzenesulfonamide?
The InChIKey is QIIBTFNKAXCQPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O5S/c1-19-10-6-9(14(15)16)2-3-11(10)20(17,18)13-8-4-7(12)5-8/h2-3,6-8,13H,4-5,12H2,1H3.
What are the key properties of N-(3-aminocyclobutyl)-2-methoxy-4-nitrobenzenesulfonamide?
N-(3-aminocyclobutyl)-2-methoxy-4-nitrobenzenesulfonamide has a molecular weight of 301.32 g/mol, XLogP of 0.37, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminocyclobutyl)-2-methoxy-4-nitrobenzenesulfonamide is sourced from PubChem (CID 43597874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).