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

C22H24FN3O3S — CID 52948698

IUPACN-[3-(N-(6-fluoro-1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2,2-dimethylpropyl]cyclopropanecarboxamide
SMILESCC(C)(CNC(=O)C1CC1)CN(C1=NS(=O)(=O)c2cc(F)ccc21)c1ccccc1
InChIInChI=1S/C22H24FN3O3S/c1-22(2,13-24-21(27)15-8-9-15)14-26(17-6-4-3-5-7-17)20-18-11-10-16(23)12-19(18)30(28,29)25-20/h3-7,10-12,15H,8-9,13-14H2,1-2H3,(H,24,27)
InChIKeyUSFGZWPSRSTMGP-UHFFFAOYSA-N
MW429.52 g/mol
LogP3.33
Rot. Bonds6

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

N-[3-(N-(6-fluoro-1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2,2-dimethylpropyl]cyclopropanecarboxamide (PubChem CID 52948698) has the molecular formula C22H24FN3O3S and a molecular weight of 429.52 g/mol. Its IUPAC name is N-[3-(N-(6-fluoro-1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2,2-dimethylpropyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[3-(N-(6-fluoro-1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2,2-dimethylpropyl]cyclopropanecarboxamide
PubChem CID52948698
Molecular FormulaC22H24FN3O3S
Molecular Weight429.52 g/mol
Exact Mass429.15
IUPAC NameN-[3-(N-(6-fluoro-1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2,2-dimethylpropyl]cyclopropanecarboxamide
SMILESCC(C)(CNC(=O)C1CC1)CN(C1=NS(=O)(=O)c2cc(F)ccc21)c1ccccc1
InChIInChI=1S/C22H24FN3O3S/c1-22(2,13-24-21(27)15-8-9-15)14-26(17-6-4-3-5-7-17)20-18-11-10-16(23)12-19(18)30(28,29)25-20/h3-7,10-12,15H,8-9,13-14H2,1-2H3,(H,24,27)
InChIKeyUSFGZWPSRSTMGP-UHFFFAOYSA-N
XLogP3.33
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 53.33
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]cyclopropanecarboxamide?
The IUPAC name of N-[3-(N-(6-fluoro-1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2,2-dimethylpropyl]cyclopropanecarboxamide (CID 52948698) is N-[3-(N-(6-fluoro-1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2,2-dimethylpropyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[3-(N-(6-fluoro-1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2,2-dimethylpropyl]cyclopropanecarboxamide?
The canonical SMILES for N-[3-(N-(6-fluoro-1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2,2-dimethylpropyl]cyclopropanecarboxamide is CC(C)(CNC(=O)C1CC1)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]cyclopropanecarboxamide?
The InChIKey is USFGZWPSRSTMGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN3O3S/c1-22(2,13-24-21(27)15-8-9-15)14-26(17-6-4-3-5-7-17)20-18-11-10-16(23)12-19(18)30(28,29)25-20/h3-7,10-12,15H,8-9,13-14H2,1-2H3,(H,24,27).
What are the key properties of N-[3-(N-(6-fluoro-1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2,2-dimethylpropyl]cyclopropanecarboxamide?
N-[3-(N-(6-fluoro-1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2,2-dimethylpropyl]cyclopropanecarboxamide has a molecular weight of 429.52 g/mol, XLogP of 3.33, 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]cyclopropanecarboxamide is sourced from PubChem (CID 52948698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).