1-N-(1,1-dioxo-1,2-benzothiazol-3-yl)-4-N,4-N-diethyl-2-methylbenzene-1,4-diamine

C18H21N3O2S — CID 2290434

IUPAC1-N-(1,1-dioxo-1,2-benzothiazol-3-yl)-4-N,4-N-diethyl-2-methylbenzene-1,4-diamine
SMILESCCN(CC)c1ccc(NC2=NS(=O)(=O)c3ccccc32)c(C)c1
InChIInChI=1S/C18H21N3O2S/c1-4-21(5-2)14-10-11-16(13(3)12-14)19-18-15-8-6-7-9-17(15)24(22,23)20-18/h6-12H,4-5H2,1-3H3,(H,19,20)
InChIKeyLCFVCVAGNYTAIU-UHFFFAOYSA-N
MW343.45 g/mol
LogP3.40
Rot. Bonds4

About 1-N-(1,1-dioxo-1,2-benzothiazol-3-yl)-4-N,4-N-diethyl-2-methylbenzene-1,4-diamine

1-N-(1,1-dioxo-1,2-benzothiazol-3-yl)-4-N,4-N-diethyl-2-methylbenzene-1,4-diamine (PubChem CID 2290434) has the molecular formula C18H21N3O2S and a molecular weight of 343.45 g/mol. Its IUPAC name is 1-N-(1,1-dioxo-1,2-benzothiazol-3-yl)-4-N,4-N-diethyl-2-methylbenzene-1,4-diamine.

Molecular Properties

Compound Name1-N-(1,1-dioxo-1,2-benzothiazol-3-yl)-4-N,4-N-diethyl-2-methylbenzene-1,4-diamine
PubChem CID2290434
Molecular FormulaC18H21N3O2S
Molecular Weight343.45 g/mol
Exact Mass343.14
IUPAC Name1-N-(1,1-dioxo-1,2-benzothiazol-3-yl)-4-N,4-N-diethyl-2-methylbenzene-1,4-diamine
SMILESCCN(CC)c1ccc(NC2=NS(=O)(=O)c3ccccc32)c(C)c1
InChIInChI=1S/C18H21N3O2S/c1-4-21(5-2)14-10-11-16(13(3)12-14)19-18-15-8-6-7-9-17(15)24(22,23)20-18/h6-12H,4-5H2,1-3H3,(H,19,20)
InChIKeyLCFVCVAGNYTAIU-UHFFFAOYSA-N
XLogP3.40
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-N-(1,1-dioxo-1,2-benzothiazol-3-yl)-4-N,4-N-diethyl-2-methylbenzene-1,4-diamine?
The IUPAC name of 1-N-(1,1-dioxo-1,2-benzothiazol-3-yl)-4-N,4-N-diethyl-2-methylbenzene-1,4-diamine (CID 2290434) is 1-N-(1,1-dioxo-1,2-benzothiazol-3-yl)-4-N,4-N-diethyl-2-methylbenzene-1,4-diamine.
What is the SMILES notation for 1-N-(1,1-dioxo-1,2-benzothiazol-3-yl)-4-N,4-N-diethyl-2-methylbenzene-1,4-diamine?
The canonical SMILES for 1-N-(1,1-dioxo-1,2-benzothiazol-3-yl)-4-N,4-N-diethyl-2-methylbenzene-1,4-diamine is CCN(CC)c1ccc(NC2=NS(=O)(=O)c3ccccc32)c(C)c1.
What is the InChIKey of 1-N-(1,1-dioxo-1,2-benzothiazol-3-yl)-4-N,4-N-diethyl-2-methylbenzene-1,4-diamine?
The InChIKey is LCFVCVAGNYTAIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O2S/c1-4-21(5-2)14-10-11-16(13(3)12-14)19-18-15-8-6-7-9-17(15)24(22,23)20-18/h6-12H,4-5H2,1-3H3,(H,19,20).
What are the key properties of 1-N-(1,1-dioxo-1,2-benzothiazol-3-yl)-4-N,4-N-diethyl-2-methylbenzene-1,4-diamine?
1-N-(1,1-dioxo-1,2-benzothiazol-3-yl)-4-N,4-N-diethyl-2-methylbenzene-1,4-diamine has a molecular weight of 343.45 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(1,1-dioxo-1,2-benzothiazol-3-yl)-4-N,4-N-diethyl-2-methylbenzene-1,4-diamine is sourced from PubChem (CID 2290434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).