N-[3-(N-(6-fluoro-1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2,2-dimethylpropyl]oxane-2-carboxamide

C24H28FN3O4S — CID 52944792

IUPACN-[3-(N-(6-fluoro-1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2,2-dimethylpropyl]oxane-2-carboxamide
SMILESCC(C)(CNC(=O)C1CCCCO1)CN(C1=NS(=O)(=O)c2cc(F)ccc21)c1ccccc1
InChIInChI=1S/C24H28FN3O4S/c1-24(2,15-26-23(29)20-10-6-7-13-32-20)16-28(18-8-4-3-5-9-18)22-19-12-11-17(25)14-21(19)33(30,31)27-22/h3-5,8-9,11-12,14,20H,6-7,10,13,15-16H2,1-2H3,(H,26,29)
InChIKeyIWAGYADOEPALTO-UHFFFAOYSA-N
MW473.57 g/mol
LogP3.49
Rot. Bonds6

About N-[3-(N-(6-fluoro-1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2,2-dimethylpropyl]oxane-2-carboxamide

N-[3-(N-(6-fluoro-1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2,2-dimethylpropyl]oxane-2-carboxamide (PubChem CID 52944792) has the molecular formula C24H28FN3O4S and a molecular weight of 473.57 g/mol. Its IUPAC name is N-[3-(N-(6-fluoro-1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2,2-dimethylpropyl]oxane-2-carboxamide.

Molecular Properties

Compound NameN-[3-(N-(6-fluoro-1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2,2-dimethylpropyl]oxane-2-carboxamide
PubChem CID52944792
Molecular FormulaC24H28FN3O4S
Molecular Weight473.57 g/mol
Exact Mass473.18
IUPAC NameN-[3-(N-(6-fluoro-1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2,2-dimethylpropyl]oxane-2-carboxamide
SMILESCC(C)(CNC(=O)C1CCCCO1)CN(C1=NS(=O)(=O)c2cc(F)ccc21)c1ccccc1
InChIInChI=1S/C24H28FN3O4S/c1-24(2,15-26-23(29)20-10-6-7-13-32-20)16-28(18-8-4-3-5-9-18)22-19-12-11-17(25)14-21(19)33(30,31)27-22/h3-5,8-9,11-12,14,20H,6-7,10,13,15-16H2,1-2H3,(H,26,29)
InChIKeyIWAGYADOEPALTO-UHFFFAOYSA-N
XLogP3.49
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.57
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-(N-(6-fluoro-1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2,2-dimethylpropyl]oxane-2-carboxamide?
The IUPAC name of N-[3-(N-(6-fluoro-1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2,2-dimethylpropyl]oxane-2-carboxamide (CID 52944792) is N-[3-(N-(6-fluoro-1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2,2-dimethylpropyl]oxane-2-carboxamide.
What is the SMILES notation for N-[3-(N-(6-fluoro-1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2,2-dimethylpropyl]oxane-2-carboxamide?
The canonical SMILES for N-[3-(N-(6-fluoro-1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2,2-dimethylpropyl]oxane-2-carboxamide is CC(C)(CNC(=O)C1CCCCO1)CN(C1=NS(=O)(=O)c2cc(F)ccc21)c1ccccc1.
What is the InChIKey of N-[3-(N-(6-fluoro-1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2,2-dimethylpropyl]oxane-2-carboxamide?
The InChIKey is IWAGYADOEPALTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN3O4S/c1-24(2,15-26-23(29)20-10-6-7-13-32-20)16-28(18-8-4-3-5-9-18)22-19-12-11-17(25)14-21(19)33(30,31)27-22/h3-5,8-9,11-12,14,20H,6-7,10,13,15-16H2,1-2H3,(H,26,29).
What are the key properties of N-[3-(N-(6-fluoro-1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2,2-dimethylpropyl]oxane-2-carboxamide?
N-[3-(N-(6-fluoro-1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2,2-dimethylpropyl]oxane-2-carboxamide has a molecular weight of 473.57 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(N-(6-fluoro-1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2,2-dimethylpropyl]oxane-2-carboxamide is sourced from PubChem (CID 52944792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).