N-[3-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)propyl]benzamide

C23H21N3O3S — CID 50908898

IUPACN-[3-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)propyl]benzamide
SMILESO=C(NCCCN(C1=NS(=O)(=O)c2ccccc21)c1ccccc1)c1ccccc1
InChIInChI=1S/C23H21N3O3S/c27-23(18-10-3-1-4-11-18)24-16-9-17-26(19-12-5-2-6-13-19)22-20-14-7-8-15-21(20)30(28,29)25-22/h1-8,10-15H,9,16-17H2,(H,24,27)
InChIKeyRJZYCUVRTHCHAH-UHFFFAOYSA-N
MW419.51 g/mol
LogP3.46
Rot. Bonds6

About N-[3-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)propyl]benzamide

N-[3-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)propyl]benzamide (PubChem CID 50908898) has the molecular formula C23H21N3O3S and a molecular weight of 419.51 g/mol. Its IUPAC name is N-[3-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)propyl]benzamide.

Molecular Properties

Compound NameN-[3-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)propyl]benzamide
PubChem CID50908898
Molecular FormulaC23H21N3O3S
Molecular Weight419.51 g/mol
Exact Mass419.13
IUPAC NameN-[3-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)propyl]benzamide
SMILESO=C(NCCCN(C1=NS(=O)(=O)c2ccccc21)c1ccccc1)c1ccccc1
InChIInChI=1S/C23H21N3O3S/c27-23(18-10-3-1-4-11-18)24-16-9-17-26(19-12-5-2-6-13-19)22-20-14-7-8-15-21(20)30(28,29)25-22/h1-8,10-15H,9,16-17H2,(H,24,27)
InChIKeyRJZYCUVRTHCHAH-UHFFFAOYSA-N
XLogP3.46
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.51
LogP ≤ 53.46
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-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)propyl]benzamide?
The IUPAC name of N-[3-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)propyl]benzamide (CID 50908898) is N-[3-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)propyl]benzamide.
What is the SMILES notation for N-[3-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)propyl]benzamide?
The canonical SMILES for N-[3-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)propyl]benzamide is O=C(NCCCN(C1=NS(=O)(=O)c2ccccc21)c1ccccc1)c1ccccc1.
What is the InChIKey of N-[3-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)propyl]benzamide?
The InChIKey is RJZYCUVRTHCHAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O3S/c27-23(18-10-3-1-4-11-18)24-16-9-17-26(19-12-5-2-6-13-19)22-20-14-7-8-15-21(20)30(28,29)25-22/h1-8,10-15H,9,16-17H2,(H,24,27).
What are the key properties of N-[3-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)propyl]benzamide?
N-[3-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)propyl]benzamide has a molecular weight of 419.51 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)propyl]benzamide is sourced from PubChem (CID 50908898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).