dimethyl 2-[[4-[[(4-methylphenyl)sulfonylamino]-(oxolan-2-yl)methyl]phenyl]methylidene]propanedioate

C24H27NO7S — CID 25179532

IUPACdimethyl 2-[[4-[[(4-methylphenyl)sulfonylamino]-(oxolan-2-yl)methyl]phenyl]methylidene]propanedioate
SMILESCOC(=O)C(=Cc1ccc(C(NS(=O)(=O)c2ccc(C)cc2)C2CCCO2)cc1)C(=O)OC
InChIInChI=1S/C24H27NO7S/c1-16-6-12-19(13-7-16)33(28,29)25-22(21-5-4-14-32-21)18-10-8-17(9-11-18)15-20(23(26)30-2)24(27)31-3/h6-13,15,21-22,25H,4-5,14H2,1-3H3
InChIKeySXCVWBRFKUBVSZ-UHFFFAOYSA-N
MW473.55 g/mol
LogP2.92
Rot. Bonds8

About dimethyl 2-[[4-[[(4-methylphenyl)sulfonylamino]-(oxolan-2-yl)methyl]phenyl]methylidene]propanedioate

dimethyl 2-[[4-[[(4-methylphenyl)sulfonylamino]-(oxolan-2-yl)methyl]phenyl]methylidene]propanedioate (PubChem CID 25179532) has the molecular formula C24H27NO7S and a molecular weight of 473.55 g/mol. Its IUPAC name is dimethyl 2-[[4-[[(4-methylphenyl)sulfonylamino]-(oxolan-2-yl)methyl]phenyl]methylidene]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[[4-[[(4-methylphenyl)sulfonylamino]-(oxolan-2-yl)methyl]phenyl]methylidene]propanedioate
PubChem CID25179532
Molecular FormulaC24H27NO7S
Molecular Weight473.55 g/mol
Exact Mass473.15
IUPAC Namedimethyl 2-[[4-[[(4-methylphenyl)sulfonylamino]-(oxolan-2-yl)methyl]phenyl]methylidene]propanedioate
SMILESCOC(=O)C(=Cc1ccc(C(NS(=O)(=O)c2ccc(C)cc2)C2CCCO2)cc1)C(=O)OC
InChIInChI=1S/C24H27NO7S/c1-16-6-12-19(13-7-16)33(28,29)25-22(21-5-4-14-32-21)18-10-8-17(9-11-18)15-20(23(26)30-2)24(27)31-3/h6-13,15,21-22,25H,4-5,14H2,1-3H3
InChIKeySXCVWBRFKUBVSZ-UHFFFAOYSA-N
XLogP2.92
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.55
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

4-methyl-N-[oxan-2-yl(phenyl)methyl]benzenesulfonamide
CID 101180255
methyl 2-[(4-methylphenyl)sulfonylamino]-2-[(2S)-oxolan-2-yl]acetate
CID 101460059
dimethyl 2-[(4-methylphenyl)methylidene]propanedioate
CID 12501489
N-[(R)-(4-fluorophenyl)-[(2S)-oxolan-2-yl]methyl]pyridine-3-sulfonamide
CID 97313525
N-[(E)-1-hydroxy-2-methyl-3-phenylprop-2-enyl]-4-methylbenzenesulfonamide
CID 135033918
1-(4-methoxyphenyl)-N-methyl-1-(oxolan-2-yl)methanamine
CID 43481680
4-chloro-N-[1-(oxolan-2-yl)ethyl]benzenesulfonamide
CID 6465192
N-[cyclohexyl-(4-methylphenyl)methyl]benzenesulfonamide
CID 11393771
ethyl 2-[(4-methylphenyl)sulfonylamino]-2-[(3S)-2-prop-2-enyloxan-3-yl]acetate
CID 90147964
2-[(2S,3S)-2-cyanooxan-3-yl]-2-[(4-methylphenyl)sulfonylamino]acetic acid
CID 66932585
N-[cyclopropyl-(4-methylphenyl)methyl]-4-ethylbenzenesulfonamide
CID 18131238
methyl (E)-2-[(4-chlorophenyl)-[(4-methylphenyl)sulfonylamino]methyl]-3-[(4-methylphenyl)sulfonylamino]prop-2-enoate
CID 24812919

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[[4-[[(4-methylphenyl)sulfonylamino]-(oxolan-2-yl)methyl]phenyl]methylidene]propanedioate?
The IUPAC name of dimethyl 2-[[4-[[(4-methylphenyl)sulfonylamino]-(oxolan-2-yl)methyl]phenyl]methylidene]propanedioate (CID 25179532) is dimethyl 2-[[4-[[(4-methylphenyl)sulfonylamino]-(oxolan-2-yl)methyl]phenyl]methylidene]propanedioate.
What is the SMILES notation for dimethyl 2-[[4-[[(4-methylphenyl)sulfonylamino]-(oxolan-2-yl)methyl]phenyl]methylidene]propanedioate?
The canonical SMILES for dimethyl 2-[[4-[[(4-methylphenyl)sulfonylamino]-(oxolan-2-yl)methyl]phenyl]methylidene]propanedioate is COC(=O)C(=Cc1ccc(C(NS(=O)(=O)c2ccc(C)cc2)C2CCCO2)cc1)C(=O)OC.
What is the InChIKey of dimethyl 2-[[4-[[(4-methylphenyl)sulfonylamino]-(oxolan-2-yl)methyl]phenyl]methylidene]propanedioate?
The InChIKey is SXCVWBRFKUBVSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO7S/c1-16-6-12-19(13-7-16)33(28,29)25-22(21-5-4-14-32-21)18-10-8-17(9-11-18)15-20(23(26)30-2)24(27)31-3/h6-13,15,21-22,25H,4-5,14H2,1-3H3.
What are the key properties of dimethyl 2-[[4-[[(4-methylphenyl)sulfonylamino]-(oxolan-2-yl)methyl]phenyl]methylidene]propanedioate?
dimethyl 2-[[4-[[(4-methylphenyl)sulfonylamino]-(oxolan-2-yl)methyl]phenyl]methylidene]propanedioate has a molecular weight of 473.55 g/mol, XLogP of 2.92, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[[4-[[(4-methylphenyl)sulfonylamino]-(oxolan-2-yl)methyl]phenyl]methylidene]propanedioate is sourced from PubChem (CID 25179532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).