10,11-difluoro-N-(2-fluoro-4-methylphenyl)-2,2-dioxospiro[4,5,6,7-tetrahydro-1H-8,2λ6,1-benzoxathiazecine-3,1'-cyclopropane]-12-amine

C20H21F3N2O3S — CID 123577354

IUPAC10,11-difluoro-N-(2-fluoro-4-methylphenyl)-2,2-dioxospiro[4,5,6,7-tetrahydro-1H-8,2λ6,1-benzoxathiazecine-3,1'-cyclopropane]-12-amine
SMILESCc1ccc(Nc2c(F)c(F)cc3c2NS(=O)(=O)C2(CCCCO3)CC2)c(F)c1
InChIInChI=1S/C20H21F3N2O3S/c1-12-4-5-15(13(21)10-12)24-19-17(23)14(22)11-16-18(19)25-29(26,27)20(7-8-20)6-2-3-9-28-16/h4-5,10-11,24-25H,2-3,6-9H2,1H3
InChIKeyIUACCUNREFZFEW-UHFFFAOYSA-N
MW426.46 g/mol
LogP4.99
Rot. Bonds2

About 10,11-difluoro-N-(2-fluoro-4-methylphenyl)-2,2-dioxospiro[4,5,6,7-tetrahydro-1H-8,2λ6,1-benzoxathiazecine-3,1'-cyclopropane]-12-amine

10,11-difluoro-N-(2-fluoro-4-methylphenyl)-2,2-dioxospiro[4,5,6,7-tetrahydro-1H-8,2λ6,1-benzoxathiazecine-3,1'-cyclopropane]-12-amine (PubChem CID 123577354) has the molecular formula C20H21F3N2O3S and a molecular weight of 426.46 g/mol. Its IUPAC name is 10,11-difluoro-N-(2-fluoro-4-methylphenyl)-2,2-dioxospiro[4,5,6,7-tetrahydro-1H-8,2λ6,1-benzoxathiazecine-3,1'-cyclopropane]-12-amine.

Molecular Properties

Compound Name10,11-difluoro-N-(2-fluoro-4-methylphenyl)-2,2-dioxospiro[4,5,6,7-tetrahydro-1H-8,2λ6,1-benzoxathiazecine-3,1'-cyclopropane]-12-amine
PubChem CID123577354
Molecular FormulaC20H21F3N2O3S
Molecular Weight426.46 g/mol
Exact Mass426.12
IUPAC Name10,11-difluoro-N-(2-fluoro-4-methylphenyl)-2,2-dioxospiro[4,5,6,7-tetrahydro-1H-8,2λ6,1-benzoxathiazecine-3,1'-cyclopropane]-12-amine
SMILESCc1ccc(Nc2c(F)c(F)cc3c2NS(=O)(=O)C2(CCCCO3)CC2)c(F)c1
InChIInChI=1S/C20H21F3N2O3S/c1-12-4-5-15(13(21)10-12)24-19-17(23)14(22)11-16-18(19)25-29(26,27)20(7-8-20)6-2-3-9-28-16/h4-5,10-11,24-25H,2-3,6-9H2,1H3
InChIKeyIUACCUNREFZFEW-UHFFFAOYSA-N
XLogP4.99
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.46
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 10,11-difluoro-N-(2-fluoro-4-methylphenyl)-2,2-dioxospiro[4,5,6,7-tetrahydro-1H-8,2λ6,1-benzoxathiazecine-3,1'-cyclopropane]-12-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5E)-10,11-difluoro-N-(2-fluoro-4-iodophenyl)-2,2-dioxospiro[4,7-dihydro-1H-8,2λ6,1-benzoxathiazecine-3,1'-cyclopropane]-12-amine
CID 51355931
(5E)-10-fluoro-12-[(2-fluoro-4-methylphenyl)methyl]spiro[4,7-dihydro-1H-8,2λ6,1-benzoxathiazecine-3,1'-cyclopropane] 2,2-dioxide
CID 158323385
3,4,6-trifluoro-2-(2-fluoro-4-methylanilino)-N-methylbenzamide
CID 176938871
3,4,6-trifluoro-2-N-(2-fluoro-4-methylphenyl)-1-N-methylbenzene-1,2-diamine
CID 143758150
ethane;3,4,5-trifluoro-2-(2-fluoro-4-methylanilino)benzoic acid
CID 142108942
1-[3,4,6-trifluoro-2-(2-fluoro-4-methylanilino)phenyl]ethanone
CID 176938927
3,4-difluoro-2-(2-fluoro-4-methylanilino)-N-methylbenzamide
CID 143223174
ethane;6-ethyl-3,4-difluoro-2-N-(2-fluoro-4-methylphenyl)benzene-1,2-diamine
CID 143399809
6-(2-cyclopenta-1,3-dien-1-ylhydrazinyl)-2,3-difluoro-N-(2-fluoro-4-methylphenyl)aniline;ethane
CID 143879920
3-fluoro-4-(2-fluoro-4-methylanilino)-1H-pyridin-2-one
CID 143806454
ethane;6-ethyl-2,3-difluoro-N-(2-fluoro-4-methylphenyl)aniline;methanamine;pentane
CID 143879990
3,4-difluoro-2-(2-fluoro-4-methylanilino)-N-hydroxybenzamide
CID 143223156

Frequently Asked Questions

What is the IUPAC name of 10,11-difluoro-N-(2-fluoro-4-methylphenyl)-2,2-dioxospiro[4,5,6,7-tetrahydro-1H-8,2λ6,1-benzoxathiazecine-3,1'-cyclopropane]-12-amine?
The IUPAC name of 10,11-difluoro-N-(2-fluoro-4-methylphenyl)-2,2-dioxospiro[4,5,6,7-tetrahydro-1H-8,2λ6,1-benzoxathiazecine-3,1'-cyclopropane]-12-amine (CID 123577354) is 10,11-difluoro-N-(2-fluoro-4-methylphenyl)-2,2-dioxospiro[4,5,6,7-tetrahydro-1H-8,2λ6,1-benzoxathiazecine-3,1'-cyclopropane]-12-amine.
What is the SMILES notation for 10,11-difluoro-N-(2-fluoro-4-methylphenyl)-2,2-dioxospiro[4,5,6,7-tetrahydro-1H-8,2λ6,1-benzoxathiazecine-3,1'-cyclopropane]-12-amine?
The canonical SMILES for 10,11-difluoro-N-(2-fluoro-4-methylphenyl)-2,2-dioxospiro[4,5,6,7-tetrahydro-1H-8,2λ6,1-benzoxathiazecine-3,1'-cyclopropane]-12-amine is Cc1ccc(Nc2c(F)c(F)cc3c2NS(=O)(=O)C2(CCCCO3)CC2)c(F)c1.
What is the InChIKey of 10,11-difluoro-N-(2-fluoro-4-methylphenyl)-2,2-dioxospiro[4,5,6,7-tetrahydro-1H-8,2λ6,1-benzoxathiazecine-3,1'-cyclopropane]-12-amine?
The InChIKey is IUACCUNREFZFEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N2O3S/c1-12-4-5-15(13(21)10-12)24-19-17(23)14(22)11-16-18(19)25-29(26,27)20(7-8-20)6-2-3-9-28-16/h4-5,10-11,24-25H,2-3,6-9H2,1H3.
What are the key properties of 10,11-difluoro-N-(2-fluoro-4-methylphenyl)-2,2-dioxospiro[4,5,6,7-tetrahydro-1H-8,2λ6,1-benzoxathiazecine-3,1'-cyclopropane]-12-amine?
10,11-difluoro-N-(2-fluoro-4-methylphenyl)-2,2-dioxospiro[4,5,6,7-tetrahydro-1H-8,2λ6,1-benzoxathiazecine-3,1'-cyclopropane]-12-amine has a molecular weight of 426.46 g/mol, XLogP of 4.99, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10,11-difluoro-N-(2-fluoro-4-methylphenyl)-2,2-dioxospiro[4,5,6,7-tetrahydro-1H-8,2λ6,1-benzoxathiazecine-3,1'-cyclopropane]-12-amine is sourced from PubChem (CID 123577354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).