N-[3-[(1,1-dioxo-1,2-benzothiazol-3-yl)-propan-2-ylamino]propyl]-4-fluorobenzamide

C20H22FN3O3S — CID 52946334

IUPACN-[3-[(1,1-dioxo-1,2-benzothiazol-3-yl)-propan-2-ylamino]propyl]-4-fluorobenzamide
SMILESCC(C)N(CCCNC(=O)c1ccc(F)cc1)C1=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C20H22FN3O3S/c1-14(2)24(19-17-6-3-4-7-18(17)28(26,27)23-19)13-5-12-22-20(25)15-8-10-16(21)11-9-15/h3-4,6-11,14H,5,12-13H2,1-2H3,(H,22,25)
InChIKeyGGEFENXSNPXALI-UHFFFAOYSA-N
MW403.48 g/mol
LogP2.81
Rot. Bonds6

About N-[3-[(1,1-dioxo-1,2-benzothiazol-3-yl)-propan-2-ylamino]propyl]-4-fluorobenzamide

N-[3-[(1,1-dioxo-1,2-benzothiazol-3-yl)-propan-2-ylamino]propyl]-4-fluorobenzamide (PubChem CID 52946334) has the molecular formula C20H22FN3O3S and a molecular weight of 403.48 g/mol. Its IUPAC name is N-[3-[(1,1-dioxo-1,2-benzothiazol-3-yl)-propan-2-ylamino]propyl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[3-[(1,1-dioxo-1,2-benzothiazol-3-yl)-propan-2-ylamino]propyl]-4-fluorobenzamide
PubChem CID52946334
Molecular FormulaC20H22FN3O3S
Molecular Weight403.48 g/mol
Exact Mass403.14
IUPAC NameN-[3-[(1,1-dioxo-1,2-benzothiazol-3-yl)-propan-2-ylamino]propyl]-4-fluorobenzamide
SMILESCC(C)N(CCCNC(=O)c1ccc(F)cc1)C1=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C20H22FN3O3S/c1-14(2)24(19-17-6-3-4-7-18(17)28(26,27)23-19)13-5-12-22-20(25)15-8-10-16(21)11-9-15/h3-4,6-11,14H,5,12-13H2,1-2H3,(H,22,25)
InChIKeyGGEFENXSNPXALI-UHFFFAOYSA-N
XLogP2.81
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(1,1-dioxo-1,2-benzothiazol-3-yl)-propan-2-ylamino]propyl]-4-fluorobenzamide?
The IUPAC name of N-[3-[(1,1-dioxo-1,2-benzothiazol-3-yl)-propan-2-ylamino]propyl]-4-fluorobenzamide (CID 52946334) is N-[3-[(1,1-dioxo-1,2-benzothiazol-3-yl)-propan-2-ylamino]propyl]-4-fluorobenzamide.
What is the SMILES notation for N-[3-[(1,1-dioxo-1,2-benzothiazol-3-yl)-propan-2-ylamino]propyl]-4-fluorobenzamide?
The canonical SMILES for N-[3-[(1,1-dioxo-1,2-benzothiazol-3-yl)-propan-2-ylamino]propyl]-4-fluorobenzamide is CC(C)N(CCCNC(=O)c1ccc(F)cc1)C1=NS(=O)(=O)c2ccccc21.
What is the InChIKey of N-[3-[(1,1-dioxo-1,2-benzothiazol-3-yl)-propan-2-ylamino]propyl]-4-fluorobenzamide?
The InChIKey is GGEFENXSNPXALI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN3O3S/c1-14(2)24(19-17-6-3-4-7-18(17)28(26,27)23-19)13-5-12-22-20(25)15-8-10-16(21)11-9-15/h3-4,6-11,14H,5,12-13H2,1-2H3,(H,22,25).
What are the key properties of N-[3-[(1,1-dioxo-1,2-benzothiazol-3-yl)-propan-2-ylamino]propyl]-4-fluorobenzamide?
N-[3-[(1,1-dioxo-1,2-benzothiazol-3-yl)-propan-2-ylamino]propyl]-4-fluorobenzamide has a molecular weight of 403.48 g/mol, XLogP of 2.81, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(1,1-dioxo-1,2-benzothiazol-3-yl)-propan-2-ylamino]propyl]-4-fluorobenzamide is sourced from PubChem (CID 52946334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).