N-[3-(N-(6-fluoro-1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2,2-dimethylpropyl]-3,3-dimethyloxane-4-carboxamide

C26H32FN3O4S — CID 52948489

IUPACN-[3-(N-(6-fluoro-1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2,2-dimethylpropyl]-3,3-dimethyloxane-4-carboxamide
SMILESCC(C)(CNC(=O)C1CCOCC1(C)C)CN(C1=NS(=O)(=O)c2cc(F)ccc21)c1ccccc1
InChIInChI=1S/C26H32FN3O4S/c1-25(2,15-28-24(31)21-12-13-34-17-26(21,3)4)16-30(19-8-6-5-7-9-19)23-20-11-10-18(27)14-22(20)35(32,33)29-23/h5-11,14,21H,12-13,15-17H2,1-4H3,(H,28,31)
InChIKeyQAEOUQFGAJVUDB-UHFFFAOYSA-N
MW501.62 g/mol
LogP3.99
Rot. Bonds6

About N-[3-(N-(6-fluoro-1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2,2-dimethylpropyl]-3,3-dimethyloxane-4-carboxamide

N-[3-(N-(6-fluoro-1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2,2-dimethylpropyl]-3,3-dimethyloxane-4-carboxamide (PubChem CID 52948489) has the molecular formula C26H32FN3O4S and a molecular weight of 501.62 g/mol. Its IUPAC name is N-[3-(N-(6-fluoro-1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2,2-dimethylpropyl]-3,3-dimethyloxane-4-carboxamide.

Molecular Properties

Compound NameN-[3-(N-(6-fluoro-1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2,2-dimethylpropyl]-3,3-dimethyloxane-4-carboxamide
PubChem CID52948489
Molecular FormulaC26H32FN3O4S
Molecular Weight501.62 g/mol
Exact Mass501.21
IUPAC NameN-[3-(N-(6-fluoro-1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2,2-dimethylpropyl]-3,3-dimethyloxane-4-carboxamide
SMILESCC(C)(CNC(=O)C1CCOCC1(C)C)CN(C1=NS(=O)(=O)c2cc(F)ccc21)c1ccccc1
InChIInChI=1S/C26H32FN3O4S/c1-25(2,15-28-24(31)21-12-13-34-17-26(21,3)4)16-30(19-8-6-5-7-9-19)23-20-11-10-18(27)14-22(20)35(32,33)29-23/h5-11,14,21H,12-13,15-17H2,1-4H3,(H,28,31)
InChIKeyQAEOUQFGAJVUDB-UHFFFAOYSA-N
XLogP3.99
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.62
LogP ≤ 53.99
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]-3,3-dimethyloxane-4-carboxamide?
The IUPAC name of N-[3-(N-(6-fluoro-1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2,2-dimethylpropyl]-3,3-dimethyloxane-4-carboxamide (CID 52948489) is N-[3-(N-(6-fluoro-1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2,2-dimethylpropyl]-3,3-dimethyloxane-4-carboxamide.
What is the SMILES notation for N-[3-(N-(6-fluoro-1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2,2-dimethylpropyl]-3,3-dimethyloxane-4-carboxamide?
The canonical SMILES for N-[3-(N-(6-fluoro-1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2,2-dimethylpropyl]-3,3-dimethyloxane-4-carboxamide is CC(C)(CNC(=O)C1CCOCC1(C)C)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]-3,3-dimethyloxane-4-carboxamide?
The InChIKey is QAEOUQFGAJVUDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32FN3O4S/c1-25(2,15-28-24(31)21-12-13-34-17-26(21,3)4)16-30(19-8-6-5-7-9-19)23-20-11-10-18(27)14-22(20)35(32,33)29-23/h5-11,14,21H,12-13,15-17H2,1-4H3,(H,28,31).
What are the key properties of N-[3-(N-(6-fluoro-1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2,2-dimethylpropyl]-3,3-dimethyloxane-4-carboxamide?
N-[3-(N-(6-fluoro-1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2,2-dimethylpropyl]-3,3-dimethyloxane-4-carboxamide has a molecular weight of 501.62 g/mol, XLogP of 3.99, 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]-3,3-dimethyloxane-4-carboxamide is sourced from PubChem (CID 52948489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).