N-(3-aminocyclobutyl)-2-methyl-3-nitrobenzenesulfonamide

C11H15N3O4S — CID 43597771

IUPACN-(3-aminocyclobutyl)-2-methyl-3-nitrobenzenesulfonamide
SMILESCc1c([N+](=O)[O-])cccc1S(=O)(=O)NC1CC(N)C1
InChIInChI=1S/C11H15N3O4S/c1-7-10(14(15)16)3-2-4-11(7)19(17,18)13-9-5-8(12)6-9/h2-4,8-9,13H,5-6,12H2,1H3
InChIKeyDKASVGLXKMLPMU-UHFFFAOYSA-N
MW285.32 g/mol
LogP0.67
Rot. Bonds4

About N-(3-aminocyclobutyl)-2-methyl-3-nitrobenzenesulfonamide

N-(3-aminocyclobutyl)-2-methyl-3-nitrobenzenesulfonamide (PubChem CID 43597771) has the molecular formula C11H15N3O4S and a molecular weight of 285.32 g/mol. Its IUPAC name is N-(3-aminocyclobutyl)-2-methyl-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(3-aminocyclobutyl)-2-methyl-3-nitrobenzenesulfonamide
PubChem CID43597771
Molecular FormulaC11H15N3O4S
Molecular Weight285.32 g/mol
Exact Mass285.08
IUPAC NameN-(3-aminocyclobutyl)-2-methyl-3-nitrobenzenesulfonamide
SMILESCc1c([N+](=O)[O-])cccc1S(=O)(=O)NC1CC(N)C1
InChIInChI=1S/C11H15N3O4S/c1-7-10(14(15)16)3-2-4-11(7)19(17,18)13-9-5-8(12)6-9/h2-4,8-9,13H,5-6,12H2,1H3
InChIKeyDKASVGLXKMLPMU-UHFFFAOYSA-N
XLogP0.67
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.32
LogP ≤ 50.67
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

2-methyl-3-nitro-N-piperidin-4-ylbenzenesulfonamide;hydrochloride
CID 119960629
2-methyl-N-(2-methylpiperidin-4-yl)-3-nitrobenzenesulfonamide
CID 106995714
2-methyl-3-nitro-N-[(3S)-piperidin-3-yl]benzenesulfonamide;hydrochloride
CID 120716604
N-(2-bromocyclohexyl)-2-methyl-3-nitrobenzenesulfonamide
CID 106441017
2-methyl-3-nitro-N-(1-pyrimidin-2-ylpiperidin-4-yl)benzenesulfonamide
CID 47064853
N-(3-aminocyclobutyl)-4-chloro-2-nitrobenzenesulfonamide
CID 43597678
N-(3-aminocyclobutyl)-4-fluoro-2-nitrobenzenesulfonamide
CID 43597679
N-[2-(cyclopropylamino)ethyl]-2-methyl-3-nitrobenzenesulfonamide
CID 62664979
2-methyl-1-methylsulfonyl-3-nitrobenzene
CID 11746002
N-(2-aminoethyl)-2-methyl-3-nitrobenzenesulfonamide;hydrochloride
CID 119960164
N-(3-aminocyclobutyl)-2,3-dichlorobenzenesulfonamide
CID 43597819
2-methyl-N-(4-methylphenyl)-3-nitrobenzenesulfonamide
CID 38771912

Frequently Asked Questions

What is the IUPAC name of N-(3-aminocyclobutyl)-2-methyl-3-nitrobenzenesulfonamide?
The IUPAC name of N-(3-aminocyclobutyl)-2-methyl-3-nitrobenzenesulfonamide (CID 43597771) is N-(3-aminocyclobutyl)-2-methyl-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-(3-aminocyclobutyl)-2-methyl-3-nitrobenzenesulfonamide?
The canonical SMILES for N-(3-aminocyclobutyl)-2-methyl-3-nitrobenzenesulfonamide is Cc1c([N+](=O)[O-])cccc1S(=O)(=O)NC1CC(N)C1.
What is the InChIKey of N-(3-aminocyclobutyl)-2-methyl-3-nitrobenzenesulfonamide?
The InChIKey is DKASVGLXKMLPMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O4S/c1-7-10(14(15)16)3-2-4-11(7)19(17,18)13-9-5-8(12)6-9/h2-4,8-9,13H,5-6,12H2,1H3.
What are the key properties of N-(3-aminocyclobutyl)-2-methyl-3-nitrobenzenesulfonamide?
N-(3-aminocyclobutyl)-2-methyl-3-nitrobenzenesulfonamide has a molecular weight of 285.32 g/mol, XLogP of 0.67, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminocyclobutyl)-2-methyl-3-nitrobenzenesulfonamide is sourced from PubChem (CID 43597771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).