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

C23H26FN3O3S — CID 52946384

IUPACN-[3-(N-(6-fluoro-1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2,2-dimethylpropyl]-1-methylcyclopropane-1-carboxamide
SMILESCC(C)(CNC(=O)C1(C)CC1)CN(C1=NS(=O)(=O)c2cc(F)ccc21)c1ccccc1
InChIInChI=1S/C23H26FN3O3S/c1-22(2,14-25-21(28)23(3)11-12-23)15-27(17-7-5-4-6-8-17)20-18-10-9-16(24)13-19(18)31(29,30)26-20/h4-10,13H,11-12,14-15H2,1-3H3,(H,25,28)
InChIKeyHVZWHAHDNKMEHJ-UHFFFAOYSA-N
MW443.54 g/mol
LogP3.72
Rot. Bonds6

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

N-[3-(N-(6-fluoro-1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2,2-dimethylpropyl]-1-methylcyclopropane-1-carboxamide (PubChem CID 52946384) has the molecular formula C23H26FN3O3S and a molecular weight of 443.54 g/mol. Its IUPAC name is N-[3-(N-(6-fluoro-1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2,2-dimethylpropyl]-1-methylcyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[3-(N-(6-fluoro-1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2,2-dimethylpropyl]-1-methylcyclopropane-1-carboxamide
PubChem CID52946384
Molecular FormulaC23H26FN3O3S
Molecular Weight443.54 g/mol
Exact Mass443.17
IUPAC NameN-[3-(N-(6-fluoro-1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2,2-dimethylpropyl]-1-methylcyclopropane-1-carboxamide
SMILESCC(C)(CNC(=O)C1(C)CC1)CN(C1=NS(=O)(=O)c2cc(F)ccc21)c1ccccc1
InChIInChI=1S/C23H26FN3O3S/c1-22(2,14-25-21(28)23(3)11-12-23)15-27(17-7-5-4-6-8-17)20-18-10-9-16(24)13-19(18)31(29,30)26-20/h4-10,13H,11-12,14-15H2,1-3H3,(H,25,28)
InChIKeyHVZWHAHDNKMEHJ-UHFFFAOYSA-N
XLogP3.72
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.54
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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]-1-methylcyclopropane-1-carboxamide?
The IUPAC name of N-[3-(N-(6-fluoro-1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2,2-dimethylpropyl]-1-methylcyclopropane-1-carboxamide (CID 52946384) is N-[3-(N-(6-fluoro-1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2,2-dimethylpropyl]-1-methylcyclopropane-1-carboxamide.
What is the SMILES notation for N-[3-(N-(6-fluoro-1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2,2-dimethylpropyl]-1-methylcyclopropane-1-carboxamide?
The canonical SMILES for N-[3-(N-(6-fluoro-1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2,2-dimethylpropyl]-1-methylcyclopropane-1-carboxamide is CC(C)(CNC(=O)C1(C)CC1)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]-1-methylcyclopropane-1-carboxamide?
The InChIKey is HVZWHAHDNKMEHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN3O3S/c1-22(2,14-25-21(28)23(3)11-12-23)15-27(17-7-5-4-6-8-17)20-18-10-9-16(24)13-19(18)31(29,30)26-20/h4-10,13H,11-12,14-15H2,1-3H3,(H,25,28).
What are the key properties of N-[3-(N-(6-fluoro-1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2,2-dimethylpropyl]-1-methylcyclopropane-1-carboxamide?
N-[3-(N-(6-fluoro-1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2,2-dimethylpropyl]-1-methylcyclopropane-1-carboxamide has a molecular weight of 443.54 g/mol, XLogP of 3.72, 6 rotatable bonds, 1 hydrogen bond donors, and 4 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]-1-methylcyclopropane-1-carboxamide is sourced from PubChem (CID 52946384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).