3-[S-(diethylamino)-N-propan-2-ylsulfonimidoyl]aniline

C13H23N3OS — CID 165458103

IUPAC3-[S-(diethylamino)-N-propan-2-ylsulfonimidoyl]aniline
SMILESCCN(CC)S(=O)(=NC(C)C)c1cccc(N)c1
InChIInChI=1S/C13H23N3OS/c1-5-16(6-2)18(17,15-11(3)4)13-9-7-8-12(14)10-13/h7-11H,5-6,14H2,1-4H3
InChIKeyNDXZGWUEUBXVLN-UHFFFAOYSA-N
MW269.41 g/mol
LogP2.76
Rot. Bonds5

About 3-[S-(diethylamino)-N-propan-2-ylsulfonimidoyl]aniline

3-[S-(diethylamino)-N-propan-2-ylsulfonimidoyl]aniline (PubChem CID 165458103) has the molecular formula C13H23N3OS and a molecular weight of 269.41 g/mol. Its IUPAC name is 3-[S-(diethylamino)-N-propan-2-ylsulfonimidoyl]aniline.

Molecular Properties

Compound Name3-[S-(diethylamino)-N-propan-2-ylsulfonimidoyl]aniline
PubChem CID165458103
Molecular FormulaC13H23N3OS
Molecular Weight269.41 g/mol
Exact Mass269.16
IUPAC Name3-[S-(diethylamino)-N-propan-2-ylsulfonimidoyl]aniline
SMILESCCN(CC)S(=O)(=NC(C)C)c1cccc(N)c1
InChIInChI=1S/C13H23N3OS/c1-5-16(6-2)18(17,15-11(3)4)13-9-7-8-12(14)10-13/h7-11H,5-6,14H2,1-4H3
InChIKeyNDXZGWUEUBXVLN-UHFFFAOYSA-N
XLogP2.76
TPSA58.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.41
LogP ≤ 52.76
H-Bond Donors ≤ 51
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 3-[S-(diethylamino)-N-propan-2-ylsulfonimidoyl]aniline?
The IUPAC name of 3-[S-(diethylamino)-N-propan-2-ylsulfonimidoyl]aniline (CID 165458103) is 3-[S-(diethylamino)-N-propan-2-ylsulfonimidoyl]aniline.
What is the SMILES notation for 3-[S-(diethylamino)-N-propan-2-ylsulfonimidoyl]aniline?
The canonical SMILES for 3-[S-(diethylamino)-N-propan-2-ylsulfonimidoyl]aniline is CCN(CC)S(=O)(=NC(C)C)c1cccc(N)c1.
What is the InChIKey of 3-[S-(diethylamino)-N-propan-2-ylsulfonimidoyl]aniline?
The InChIKey is NDXZGWUEUBXVLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3OS/c1-5-16(6-2)18(17,15-11(3)4)13-9-7-8-12(14)10-13/h7-11H,5-6,14H2,1-4H3.
What are the key properties of 3-[S-(diethylamino)-N-propan-2-ylsulfonimidoyl]aniline?
3-[S-(diethylamino)-N-propan-2-ylsulfonimidoyl]aniline has a molecular weight of 269.41 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[S-(diethylamino)-N-propan-2-ylsulfonimidoyl]aniline is sourced from PubChem (CID 165458103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).