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

C22H22F3N3O3S — CID 52945163

IUPAC2,2-difluoro-N-[3-(N-(6-fluoro-1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2,2-dimethylpropyl]cyclopropane-1-carboxamide
SMILESCC(C)(CNC(=O)C1CC1(F)F)CN(C1=NS(=O)(=O)c2cc(F)ccc21)c1ccccc1
InChIInChI=1S/C22H22F3N3O3S/c1-21(2,12-26-20(29)17-11-22(17,24)25)13-28(15-6-4-3-5-7-15)19-16-9-8-14(23)10-18(16)32(30,31)27-19/h3-10,17H,11-13H2,1-2H3,(H,26,29)
InChIKeyBJRMDIIIWVVQSZ-UHFFFAOYSA-N
MW465.50 g/mol
LogP3.58
Rot. Bonds6

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

2,2-difluoro-N-[3-(N-(6-fluoro-1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2,2-dimethylpropyl]cyclopropane-1-carboxamide (PubChem CID 52945163) has the molecular formula C22H22F3N3O3S and a molecular weight of 465.50 g/mol. Its IUPAC name is 2,2-difluoro-N-[3-(N-(6-fluoro-1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2,2-dimethylpropyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name2,2-difluoro-N-[3-(N-(6-fluoro-1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2,2-dimethylpropyl]cyclopropane-1-carboxamide
PubChem CID52945163
Molecular FormulaC22H22F3N3O3S
Molecular Weight465.50 g/mol
Exact Mass465.13
IUPAC Name2,2-difluoro-N-[3-(N-(6-fluoro-1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2,2-dimethylpropyl]cyclopropane-1-carboxamide
SMILESCC(C)(CNC(=O)C1CC1(F)F)CN(C1=NS(=O)(=O)c2cc(F)ccc21)c1ccccc1
InChIInChI=1S/C22H22F3N3O3S/c1-21(2,12-26-20(29)17-11-22(17,24)25)13-28(15-6-4-3-5-7-15)19-16-9-8-14(23)10-18(16)32(30,31)27-19/h3-10,17H,11-13H2,1-2H3,(H,26,29)
InChIKeyBJRMDIIIWVVQSZ-UHFFFAOYSA-N
XLogP3.58
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.50
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-N-[3-(N-(6-fluoro-1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2,2-dimethylpropyl]cyclopropane-1-carboxamide?
The IUPAC name of 2,2-difluoro-N-[3-(N-(6-fluoro-1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2,2-dimethylpropyl]cyclopropane-1-carboxamide (CID 52945163) is 2,2-difluoro-N-[3-(N-(6-fluoro-1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2,2-dimethylpropyl]cyclopropane-1-carboxamide.
What is the SMILES notation for 2,2-difluoro-N-[3-(N-(6-fluoro-1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2,2-dimethylpropyl]cyclopropane-1-carboxamide?
The canonical SMILES for 2,2-difluoro-N-[3-(N-(6-fluoro-1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2,2-dimethylpropyl]cyclopropane-1-carboxamide is CC(C)(CNC(=O)C1CC1(F)F)CN(C1=NS(=O)(=O)c2cc(F)ccc21)c1ccccc1.
What is the InChIKey of 2,2-difluoro-N-[3-(N-(6-fluoro-1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2,2-dimethylpropyl]cyclopropane-1-carboxamide?
The InChIKey is BJRMDIIIWVVQSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N3O3S/c1-21(2,12-26-20(29)17-11-22(17,24)25)13-28(15-6-4-3-5-7-15)19-16-9-8-14(23)10-18(16)32(30,31)27-19/h3-10,17H,11-13H2,1-2H3,(H,26,29).
What are the key properties of 2,2-difluoro-N-[3-(N-(6-fluoro-1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2,2-dimethylpropyl]cyclopropane-1-carboxamide?
2,2-difluoro-N-[3-(N-(6-fluoro-1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2,2-dimethylpropyl]cyclopropane-1-carboxamide has a molecular weight of 465.50 g/mol, XLogP of 3.58, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-N-[3-(N-(6-fluoro-1,1-dioxo-1,2-benzothiazol-3-yl)anilino)-2,2-dimethylpropyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 52945163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).