N-cyclobutyl-2-(ethylamino)-4-nitrobenzenesulfonamide

C12H17N3O4S — CID 62413872

IUPACN-cyclobutyl-2-(ethylamino)-4-nitrobenzenesulfonamide
SMILESCCNc1cc([N+](=O)[O-])ccc1S(=O)(=O)NC1CCC1
InChIInChI=1S/C12H17N3O4S/c1-2-13-11-8-10(15(16)17)6-7-12(11)20(18,19)14-9-4-3-5-9/h6-9,13-14H,2-5H2,1H3
InChIKeyIPXYHFUPKCVYKJ-UHFFFAOYSA-N
MW299.35 g/mol
LogP1.86
Rot. Bonds6

About N-cyclobutyl-2-(ethylamino)-4-nitrobenzenesulfonamide

N-cyclobutyl-2-(ethylamino)-4-nitrobenzenesulfonamide (PubChem CID 62413872) has the molecular formula C12H17N3O4S and a molecular weight of 299.35 g/mol. Its IUPAC name is N-cyclobutyl-2-(ethylamino)-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-cyclobutyl-2-(ethylamino)-4-nitrobenzenesulfonamide
PubChem CID62413872
Molecular FormulaC12H17N3O4S
Molecular Weight299.35 g/mol
Exact Mass299.09
IUPAC NameN-cyclobutyl-2-(ethylamino)-4-nitrobenzenesulfonamide
SMILESCCNc1cc([N+](=O)[O-])ccc1S(=O)(=O)NC1CCC1
InChIInChI=1S/C12H17N3O4S/c1-2-13-11-8-10(15(16)17)6-7-12(11)20(18,19)14-9-4-3-5-9/h6-9,13-14H,2-5H2,1H3
InChIKeyIPXYHFUPKCVYKJ-UHFFFAOYSA-N
XLogP1.86
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 51.86
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'}

Analyze N-cyclobutyl-2-(ethylamino)-4-nitrobenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-cyclobutyl-5-nitro-2-(propylamino)benzenesulfonamide
CID 62415030
N-(cyclopropylmethyl)-2-(ethylamino)-4-nitrobenzenesulfonamide
CID 62149900
N-(1-cyclopropylethyl)-2-(ethylamino)-4-nitrobenzenesulfonamide
CID 62147833
2-(ethylamino)-4-nitrobenzenesulfonic acid
CID 14833051
N-cyclohexyl-2-hydrazinyl-5-nitrobenzenesulfonamide
CID 43142170
N-cyclopropyl-2-fluoro-4-nitrobenzenesulfonamide
CID 61060866
2-chloro-N-cyclohexyl-5-nitrobenzenesulfonamide
CID 4115562
N-cyclobutyl-2-(ethylamino)-5-nitrobenzamide
CID 62414267
2-(ethylamino)-N-methyl-4-nitro-N-propan-2-ylbenzenesulfonamide
CID 62150954
2-amino-N-(3-methylcyclohexyl)-5-nitrobenzenesulfonamide
CID 62146579
2-(ethylamino)-N-(3-methylsulfanylpropyl)-4-nitrobenzenesulfonamide
CID 63963778
4-nitro-N-propyl-2-(propylamino)benzenesulfonamide
CID 62148948

Frequently Asked Questions

What is the IUPAC name of N-cyclobutyl-2-(ethylamino)-4-nitrobenzenesulfonamide?
The IUPAC name of N-cyclobutyl-2-(ethylamino)-4-nitrobenzenesulfonamide (CID 62413872) is N-cyclobutyl-2-(ethylamino)-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-cyclobutyl-2-(ethylamino)-4-nitrobenzenesulfonamide?
The canonical SMILES for N-cyclobutyl-2-(ethylamino)-4-nitrobenzenesulfonamide is CCNc1cc([N+](=O)[O-])ccc1S(=O)(=O)NC1CCC1.
What is the InChIKey of N-cyclobutyl-2-(ethylamino)-4-nitrobenzenesulfonamide?
The InChIKey is IPXYHFUPKCVYKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4S/c1-2-13-11-8-10(15(16)17)6-7-12(11)20(18,19)14-9-4-3-5-9/h6-9,13-14H,2-5H2,1H3.
What are the key properties of N-cyclobutyl-2-(ethylamino)-4-nitrobenzenesulfonamide?
N-cyclobutyl-2-(ethylamino)-4-nitrobenzenesulfonamide has a molecular weight of 299.35 g/mol, XLogP of 1.86, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclobutyl-2-(ethylamino)-4-nitrobenzenesulfonamide is sourced from PubChem (CID 62413872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).