(5E)-10-fluoro-12-[(2-fluoro-4-methylphenyl)methyl]spiro[4,7-dihydro-1H-8,2λ6,1-benzoxathiazecine-3,1'-cyclopropane] 2,2-dioxide

C21H21F2NO3S — CID 158323385

IUPAC(5E)-10-fluoro-12-[(2-fluoro-4-methylphenyl)methyl]spiro[4,7-dihydro-1H-8,2λ6,1-benzoxathiazecine-3,1'-cyclopropane] 2,2-dioxide
SMILESCc1ccc(Cc2cc(F)cc3c2NS(=O)(=O)C2(C/C=C/CO3)CC2)c(F)c1
InChIInChI=1S/C21H21F2NO3S/c1-14-4-5-15(18(23)10-14)11-16-12-17(22)13-19-20(16)24-28(25,26)21(7-8-21)6-2-3-9-27-19/h2-5,10,12-13,24H,6-9,11H2,1H3/b3-2+
InChIKeyZYKCNGIGTFOCOJ-NSCUHMNNSA-N
MW405.47 g/mol
LogP4.48
Rot. Bonds2

About (5E)-10-fluoro-12-[(2-fluoro-4-methylphenyl)methyl]spiro[4,7-dihydro-1H-8,2λ6,1-benzoxathiazecine-3,1'-cyclopropane] 2,2-dioxide

(5E)-10-fluoro-12-[(2-fluoro-4-methylphenyl)methyl]spiro[4,7-dihydro-1H-8,2λ6,1-benzoxathiazecine-3,1'-cyclopropane] 2,2-dioxide (PubChem CID 158323385) has the molecular formula C21H21F2NO3S and a molecular weight of 405.47 g/mol. Its IUPAC name is (5E)-10-fluoro-12-[(2-fluoro-4-methylphenyl)methyl]spiro[4,7-dihydro-1H-8,2λ6,1-benzoxathiazecine-3,1'-cyclopropane] 2,2-dioxide.

Molecular Properties

Compound Name(5E)-10-fluoro-12-[(2-fluoro-4-methylphenyl)methyl]spiro[4,7-dihydro-1H-8,2λ6,1-benzoxathiazecine-3,1'-cyclopropane] 2,2-dioxide
PubChem CID158323385
Molecular FormulaC21H21F2NO3S
Molecular Weight405.47 g/mol
Exact Mass405.12
IUPAC Name(5E)-10-fluoro-12-[(2-fluoro-4-methylphenyl)methyl]spiro[4,7-dihydro-1H-8,2λ6,1-benzoxathiazecine-3,1'-cyclopropane] 2,2-dioxide
SMILESCc1ccc(Cc2cc(F)cc3c2NS(=O)(=O)C2(C/C=C/CO3)CC2)c(F)c1
InChIInChI=1S/C21H21F2NO3S/c1-14-4-5-15(18(23)10-14)11-16-12-17(22)13-19-20(16)24-28(25,26)21(7-8-21)6-2-3-9-27-19/h2-5,10,12-13,24H,6-9,11H2,1H3/b3-2+
InChIKeyZYKCNGIGTFOCOJ-NSCUHMNNSA-N
XLogP4.48
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.47
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (5E)-10-fluoro-12-[(2-fluoro-4-methylphenyl)methyl]spiro[4,7-dihydro-1H-8,2λ6,1-benzoxathiazecine-3,1'-cyclopropane] 2,2-dioxide with MolForge

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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
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
N-[(5Z)-10,11-difluoro-2-oxospiro[4,7-dihydro-1H-8,2λ4,1-benzoxathiazecine-3,1'-cyclopropane]-12-yl]oxy-2-fluoro-4-methylaniline
CID 177172300
2-fluoro-1-[[3-fluoro-4-[(4-methylphenyl)methyl]phenyl]methyl]-4-methylbenzene
CID 134273599
1-[(2-fluoro-4-methylphenyl)methyl]-3-methyl-1-piperidin-4-ylurea
CID 142534766
5-[4-[(2-fluoro-4-methylphenyl)methyl]-2-hydroxyphenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol
CID 90884599
2-fluoro-4-methyl-1-[(4-propan-2-ylphenyl)methyl]benzene
CID 165003126
ethane;1-[(2-fluoro-4-methylphenyl)methyl]-4-methylpiperazine
CID 145145193
4-[(2-fluoro-4-methylphenyl)methyl]-6-methoxy-7-propylquinoline
CID 130443606
N-[(2-fluoro-4-methylphenyl)methyl]ethanamine
CID 61033995
1-[(2-fluoro-4-methylphenyl)methyl]-N-methylpyrrolidin-3-amine
CID 118671533
N-[3,4-difluoro-2-[(2-fluoro-4-methylphenyl)methyl]phenyl]methanesulfonamide
CID 160737996

Frequently Asked Questions

What is the IUPAC name of (5E)-10-fluoro-12-[(2-fluoro-4-methylphenyl)methyl]spiro[4,7-dihydro-1H-8,2λ6,1-benzoxathiazecine-3,1'-cyclopropane] 2,2-dioxide?
The IUPAC name of (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) is (5E)-10-fluoro-12-[(2-fluoro-4-methylphenyl)methyl]spiro[4,7-dihydro-1H-8,2λ6,1-benzoxathiazecine-3,1'-cyclopropane] 2,2-dioxide.
What is the SMILES notation for (5E)-10-fluoro-12-[(2-fluoro-4-methylphenyl)methyl]spiro[4,7-dihydro-1H-8,2λ6,1-benzoxathiazecine-3,1'-cyclopropane] 2,2-dioxide?
The canonical SMILES for (5E)-10-fluoro-12-[(2-fluoro-4-methylphenyl)methyl]spiro[4,7-dihydro-1H-8,2λ6,1-benzoxathiazecine-3,1'-cyclopropane] 2,2-dioxide is Cc1ccc(Cc2cc(F)cc3c2NS(=O)(=O)C2(C/C=C/CO3)CC2)c(F)c1.
What is the InChIKey of (5E)-10-fluoro-12-[(2-fluoro-4-methylphenyl)methyl]spiro[4,7-dihydro-1H-8,2λ6,1-benzoxathiazecine-3,1'-cyclopropane] 2,2-dioxide?
The InChIKey is ZYKCNGIGTFOCOJ-NSCUHMNNSA-N. The full InChI is InChI=1S/C21H21F2NO3S/c1-14-4-5-15(18(23)10-14)11-16-12-17(22)13-19-20(16)24-28(25,26)21(7-8-21)6-2-3-9-27-19/h2-5,10,12-13,24H,6-9,11H2,1H3/b3-2+.
What are the key properties of (5E)-10-fluoro-12-[(2-fluoro-4-methylphenyl)methyl]spiro[4,7-dihydro-1H-8,2λ6,1-benzoxathiazecine-3,1'-cyclopropane] 2,2-dioxide?
(5E)-10-fluoro-12-[(2-fluoro-4-methylphenyl)methyl]spiro[4,7-dihydro-1H-8,2λ6,1-benzoxathiazecine-3,1'-cyclopropane] 2,2-dioxide has a molecular weight of 405.47 g/mol, XLogP of 4.48, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-10-fluoro-12-[(2-fluoro-4-methylphenyl)methyl]spiro[4,7-dihydro-1H-8,2λ6,1-benzoxathiazecine-3,1'-cyclopropane] 2,2-dioxide is sourced from PubChem (CID 158323385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).