4-[N-butan-2-yl-S-(cyclobutylamino)sulfonimidoyl]aniline

C14H23N3OS — CID 165451652

IUPAC4-[N-butan-2-yl-S-(cyclobutylamino)sulfonimidoyl]aniline
SMILESCCC(C)N=S(=O)(NC1CCC1)c1ccc(N)cc1
InChIInChI=1S/C14H23N3OS/c1-3-11(2)16-19(18,17-13-5-4-6-13)14-9-7-12(15)8-10-14/h7-11,13H,3-6,15H2,1-2H3,(H,16,17,18)
InChIKeyDEBJFYRGLASJEE-UHFFFAOYSA-N
MW281.43 g/mol
LogP2.95
Rot. Bonds5

About 4-[N-butan-2-yl-S-(cyclobutylamino)sulfonimidoyl]aniline

4-[N-butan-2-yl-S-(cyclobutylamino)sulfonimidoyl]aniline (PubChem CID 165451652) has the molecular formula C14H23N3OS and a molecular weight of 281.43 g/mol. Its IUPAC name is 4-[N-butan-2-yl-S-(cyclobutylamino)sulfonimidoyl]aniline.

Molecular Properties

Compound Name4-[N-butan-2-yl-S-(cyclobutylamino)sulfonimidoyl]aniline
PubChem CID165451652
Molecular FormulaC14H23N3OS
Molecular Weight281.43 g/mol
Exact Mass281.16
IUPAC Name4-[N-butan-2-yl-S-(cyclobutylamino)sulfonimidoyl]aniline
SMILESCCC(C)N=S(=O)(NC1CCC1)c1ccc(N)cc1
InChIInChI=1S/C14H23N3OS/c1-3-11(2)16-19(18,17-13-5-4-6-13)14-9-7-12(15)8-10-14/h7-11,13H,3-6,15H2,1-2H3,(H,16,17,18)
InChIKeyDEBJFYRGLASJEE-UHFFFAOYSA-N
XLogP2.95
TPSA67.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.43
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[N-butan-2-yl-S-(cyclobutylamino)sulfonimidoyl]aniline?
The IUPAC name of 4-[N-butan-2-yl-S-(cyclobutylamino)sulfonimidoyl]aniline (CID 165451652) is 4-[N-butan-2-yl-S-(cyclobutylamino)sulfonimidoyl]aniline.
What is the SMILES notation for 4-[N-butan-2-yl-S-(cyclobutylamino)sulfonimidoyl]aniline?
The canonical SMILES for 4-[N-butan-2-yl-S-(cyclobutylamino)sulfonimidoyl]aniline is CCC(C)N=S(=O)(NC1CCC1)c1ccc(N)cc1.
What is the InChIKey of 4-[N-butan-2-yl-S-(cyclobutylamino)sulfonimidoyl]aniline?
The InChIKey is DEBJFYRGLASJEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3OS/c1-3-11(2)16-19(18,17-13-5-4-6-13)14-9-7-12(15)8-10-14/h7-11,13H,3-6,15H2,1-2H3,(H,16,17,18).
What are the key properties of 4-[N-butan-2-yl-S-(cyclobutylamino)sulfonimidoyl]aniline?
4-[N-butan-2-yl-S-(cyclobutylamino)sulfonimidoyl]aniline has a molecular weight of 281.43 g/mol, XLogP of 2.95, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[N-butan-2-yl-S-(cyclobutylamino)sulfonimidoyl]aniline is sourced from PubChem (CID 165451652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).