3-amino-4-[(1-ethylcyclobutyl)amino]benzenesulfonamide

C12H19N3O2S — CID 113488592

IUPAC3-amino-4-[(1-ethylcyclobutyl)amino]benzenesulfonamide
SMILESCCC1(Nc2ccc(S(N)(=O)=O)cc2N)CCC1
InChIInChI=1S/C12H19N3O2S/c1-2-12(6-3-7-12)15-11-5-4-9(8-10(11)13)18(14,16)17/h4-5,8,15H,2-3,6-7,13H2,1H3,(H2,14,16,17)
InChIKeyOMQCOTXCWIZVRB-UHFFFAOYSA-N
MW269.37 g/mol
LogP1.66
Rot. Bonds4

About 3-amino-4-[(1-ethylcyclobutyl)amino]benzenesulfonamide

3-amino-4-[(1-ethylcyclobutyl)amino]benzenesulfonamide (PubChem CID 113488592) has the molecular formula C12H19N3O2S and a molecular weight of 269.37 g/mol. Its IUPAC name is 3-amino-4-[(1-ethylcyclobutyl)amino]benzenesulfonamide.

Molecular Properties

Compound Name3-amino-4-[(1-ethylcyclobutyl)amino]benzenesulfonamide
PubChem CID113488592
Molecular FormulaC12H19N3O2S
Molecular Weight269.37 g/mol
Exact Mass269.12
IUPAC Name3-amino-4-[(1-ethylcyclobutyl)amino]benzenesulfonamide
SMILESCCC1(Nc2ccc(S(N)(=O)=O)cc2N)CCC1
InChIInChI=1S/C12H19N3O2S/c1-2-12(6-3-7-12)15-11-5-4-9(8-10(11)13)18(14,16)17/h4-5,8,15H,2-3,6-7,13H2,1H3,(H2,14,16,17)
InChIKeyOMQCOTXCWIZVRB-UHFFFAOYSA-N
XLogP1.66
TPSA98.21 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 51.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-amino-4-(2-methylbutan-2-ylamino)benzenesulfonamide
CID 43153449
3-amino-4-[(1-hydroxycyclopentyl)methylamino]benzenesulfonamide
CID 65103324
3-amino-4-(propan-2-ylamino)benzenesulfonamide
CID 43153415
3-amino-4-[(2-ethyl-2-hydroxybutyl)amino]benzenesulfonamide
CID 65102697
N-(1-ethylcyclobutyl)-4-ethylsulfonylaniline
CID 113488863
3-amino-4-[(1,4-dimethylpiperidin-4-yl)methylamino]benzenesulfonamide
CID 107163046
3-amino-4-(1-cyclohexylpropylamino)benzenesulfonamide
CID 62407684
3-amino-4-(2-methylpentan-3-ylamino)benzenesulfonamide
CID 54954455
3-amino-4-[(2-methoxy-2-methylpropyl)amino]benzenesulfonamide
CID 113449899
3-amino-4-[(2-hydroxy-2-methylpentyl)amino]benzenesulfonamide
CID 106290169
2-amino-4-bromo-5-[(1-ethylcyclobutyl)amino]benzoic acid
CID 114278360
3-amino-4-(4-methylpentan-2-ylamino)benzenesulfonamide
CID 43372059

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[(1-ethylcyclobutyl)amino]benzenesulfonamide?
The IUPAC name of 3-amino-4-[(1-ethylcyclobutyl)amino]benzenesulfonamide (CID 113488592) is 3-amino-4-[(1-ethylcyclobutyl)amino]benzenesulfonamide.
What is the SMILES notation for 3-amino-4-[(1-ethylcyclobutyl)amino]benzenesulfonamide?
The canonical SMILES for 3-amino-4-[(1-ethylcyclobutyl)amino]benzenesulfonamide is CCC1(Nc2ccc(S(N)(=O)=O)cc2N)CCC1.
What is the InChIKey of 3-amino-4-[(1-ethylcyclobutyl)amino]benzenesulfonamide?
The InChIKey is OMQCOTXCWIZVRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2S/c1-2-12(6-3-7-12)15-11-5-4-9(8-10(11)13)18(14,16)17/h4-5,8,15H,2-3,6-7,13H2,1H3,(H2,14,16,17).
What are the key properties of 3-amino-4-[(1-ethylcyclobutyl)amino]benzenesulfonamide?
3-amino-4-[(1-ethylcyclobutyl)amino]benzenesulfonamide has a molecular weight of 269.37 g/mol, XLogP of 1.66, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[(1-ethylcyclobutyl)amino]benzenesulfonamide is sourced from PubChem (CID 113488592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).