4-[2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxo-3-phenylmethoxyazetidin-1-yl]-N-(5-methoxypyrimidin-2-yl)benzenesulfonamide

C26H28N4O7S — CID 102240736

IUPAC4-[2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxo-3-phenylmethoxyazetidin-1-yl]-N-(5-methoxypyrimidin-2-yl)benzenesulfonamide
SMILESCOc1cnc(NS(=O)(=O)c2ccc(N3C(=O)C(OCc4ccccc4)C3[C@H]3COC(C)(C)O3)cc2)nc1
InChIInChI=1S/C26H28N4O7S/c1-26(2)36-16-21(37-26)22-23(35-15-17-7-5-4-6-8-17)24(31)30(22)18-9-11-20(12-10-18)38(32,33)29-25-27-13-19(34-3)14-28-25/h4-14,21-23H,15-16H2,1-3H3,(H,27,28,29)/t21-,22?,23?/m1/s1
InChIKeyMDVTULIOYLQXLY-DDRJZQQSSA-N
MW540.60 g/mol
LogP2.74
Rot. Bonds9

About 4-[2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxo-3-phenylmethoxyazetidin-1-yl]-N-(5-methoxypyrimidin-2-yl)benzenesulfonamide

4-[2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxo-3-phenylmethoxyazetidin-1-yl]-N-(5-methoxypyrimidin-2-yl)benzenesulfonamide (PubChem CID 102240736) has the molecular formula C26H28N4O7S and a molecular weight of 540.60 g/mol. Its IUPAC name is 4-[2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxo-3-phenylmethoxyazetidin-1-yl]-N-(5-methoxypyrimidin-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxo-3-phenylmethoxyazetidin-1-yl]-N-(5-methoxypyrimidin-2-yl)benzenesulfonamide
PubChem CID102240736
Molecular FormulaC26H28N4O7S
Molecular Weight540.60 g/mol
Exact Mass540.17
IUPAC Name4-[2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxo-3-phenylmethoxyazetidin-1-yl]-N-(5-methoxypyrimidin-2-yl)benzenesulfonamide
SMILESCOc1cnc(NS(=O)(=O)c2ccc(N3C(=O)C(OCc4ccccc4)C3[C@H]3COC(C)(C)O3)cc2)nc1
InChIInChI=1S/C26H28N4O7S/c1-26(2)36-16-21(37-26)22-23(35-15-17-7-5-4-6-8-17)24(31)30(22)18-9-11-20(12-10-18)38(32,33)29-25-27-13-19(34-3)14-28-25/h4-14,21-23H,15-16H2,1-3H3,(H,27,28,29)/t21-,22?,23?/m1/s1
InChIKeyMDVTULIOYLQXLY-DDRJZQQSSA-N
XLogP2.74
TPSA129.18 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.60
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 4-[2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxo-3-phenylmethoxyazetidin-1-yl]-N-(5-methoxypyrimidin-2-yl)benzenesulfonamide with MolForge

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Related Compounds

(3R,4S)-1-(4-methoxyphenyl)-4-[(4S,5S)-5-[(2S,3R)-1-(4-methoxyphenyl)-4-oxo-3-phenylmethoxyazetidin-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylmethoxyazetidin-2-one
CID 10462050
tert-butyl (2S,3R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxo-3-phenylmethoxyazetidine-1-carboxylate
CID 11025236
(3R,4S)-4-(diethylaminomethyl)-1-(4-methoxyphenyl)-3-phenylmethoxyazetidin-2-one
CID 101388589
methyl (2R,3R)-1-(4-methoxyphenyl)-4-oxo-3-phenylmethoxyazetidine-2-carboxylate
CID 100915474
(3R,4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(4-methoxyphenyl)-3-(2,2,5,5-tetramethyl-1,2,5-azadisilolidin-1-yl)azetidin-2-one
CID 15666421
(2R,3R)-1-(4-methoxyphenyl)-4-oxo-3-phenylmethoxyazetidine-2-carbaldehyde
CID 10403184
(3R,4R)-4-(iodomethyl)-1-(4-methoxyphenyl)-3-phenylmethoxyazetidin-2-one
CID 11452971
[(2R,3S,6R)-3-acetyloxy-6-[(2S,3R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(4-methoxyphenyl)-4-oxoazetidin-3-yl]oxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 10368864
(4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(4-methoxyphenyl)azetidine-2,3-dione
CID 10402014
[(3R,4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxo-4-phenylmethoxyoxolan-3-yl] trifluoromethanesulfonate
CID 10939097
(3R,4R)-1-benzyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxyazetidin-2-one
CID 10912813
(3R,4S)-1-(4-methoxyphenyl)-3-phenylmethoxy-4-(1,3-thiazol-4-yl)azetidin-2-one
CID 10361544

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxo-3-phenylmethoxyazetidin-1-yl]-N-(5-methoxypyrimidin-2-yl)benzenesulfonamide?
The IUPAC name of 4-[2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxo-3-phenylmethoxyazetidin-1-yl]-N-(5-methoxypyrimidin-2-yl)benzenesulfonamide (CID 102240736) is 4-[2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxo-3-phenylmethoxyazetidin-1-yl]-N-(5-methoxypyrimidin-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-[2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxo-3-phenylmethoxyazetidin-1-yl]-N-(5-methoxypyrimidin-2-yl)benzenesulfonamide?
The canonical SMILES for 4-[2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxo-3-phenylmethoxyazetidin-1-yl]-N-(5-methoxypyrimidin-2-yl)benzenesulfonamide is COc1cnc(NS(=O)(=O)c2ccc(N3C(=O)C(OCc4ccccc4)C3[C@H]3COC(C)(C)O3)cc2)nc1.
What is the InChIKey of 4-[2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxo-3-phenylmethoxyazetidin-1-yl]-N-(5-methoxypyrimidin-2-yl)benzenesulfonamide?
The InChIKey is MDVTULIOYLQXLY-DDRJZQQSSA-N. The full InChI is InChI=1S/C26H28N4O7S/c1-26(2)36-16-21(37-26)22-23(35-15-17-7-5-4-6-8-17)24(31)30(22)18-9-11-20(12-10-18)38(32,33)29-25-27-13-19(34-3)14-28-25/h4-14,21-23H,15-16H2,1-3H3,(H,27,28,29)/t21-,22?,23?/m1/s1.
What are the key properties of 4-[2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxo-3-phenylmethoxyazetidin-1-yl]-N-(5-methoxypyrimidin-2-yl)benzenesulfonamide?
4-[2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxo-3-phenylmethoxyazetidin-1-yl]-N-(5-methoxypyrimidin-2-yl)benzenesulfonamide has a molecular weight of 540.60 g/mol, XLogP of 2.74, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxo-3-phenylmethoxyazetidin-1-yl]-N-(5-methoxypyrimidin-2-yl)benzenesulfonamide is sourced from PubChem (CID 102240736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).