methyl 3-[2-[3,6-dihydro-2H-pyran-4-ylmethyl-(4-methylphenyl)sulfonylamino]phenyl]prop-2-ynoate

C23H23NO5S — CID 11247311

IUPACmethyl 3-[2-[3,6-dihydro-2H-pyran-4-ylmethyl-(4-methylphenyl)sulfonylamino]phenyl]prop-2-ynoate
SMILESCOC(=O)C#Cc1ccccc1N(CC1=CCOCC1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C23H23NO5S/c1-18-7-10-21(11-8-18)30(26,27)24(17-19-13-15-29-16-14-19)22-6-4-3-5-20(22)9-12-23(25)28-2/h3-8,10-11,13H,14-17H2,1-2H3
InChIKeyZZWOAKUTNQMFDA-UHFFFAOYSA-N
MW425.51 g/mol
LogP3.06
Rot. Bonds5

About methyl 3-[2-[3,6-dihydro-2H-pyran-4-ylmethyl-(4-methylphenyl)sulfonylamino]phenyl]prop-2-ynoate

methyl 3-[2-[3,6-dihydro-2H-pyran-4-ylmethyl-(4-methylphenyl)sulfonylamino]phenyl]prop-2-ynoate (PubChem CID 11247311) has the molecular formula C23H23NO5S and a molecular weight of 425.51 g/mol. Its IUPAC name is methyl 3-[2-[3,6-dihydro-2H-pyran-4-ylmethyl-(4-methylphenyl)sulfonylamino]phenyl]prop-2-ynoate.

Molecular Properties

Compound Namemethyl 3-[2-[3,6-dihydro-2H-pyran-4-ylmethyl-(4-methylphenyl)sulfonylamino]phenyl]prop-2-ynoate
PubChem CID11247311
Molecular FormulaC23H23NO5S
Molecular Weight425.51 g/mol
Exact Mass425.13
IUPAC Namemethyl 3-[2-[3,6-dihydro-2H-pyran-4-ylmethyl-(4-methylphenyl)sulfonylamino]phenyl]prop-2-ynoate
SMILESCOC(=O)C#Cc1ccccc1N(CC1=CCOCC1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C23H23NO5S/c1-18-7-10-21(11-8-18)30(26,27)24(17-19-13-15-29-16-14-19)22-6-4-3-5-20(22)9-12-23(25)28-2/h3-8,10-11,13H,14-17H2,1-2H3
InChIKeyZZWOAKUTNQMFDA-UHFFFAOYSA-N
XLogP3.06
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[cyclopenten-1-ylmethyl-(4-methylphenyl)sulfonylamino]but-2-ynoate
CID 11256523
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CID 1163324
4-methyl-N-[2-(2-phenylethynyl)phenyl]-N-[(E)-3-phenylprop-2-enyl]benzenesulfonamide
CID 177481573
N-ethyl-N-(2-hydroxyphenyl)-4-methylbenzenesulfonamide
CID 14196335
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CID 28589335
methyl 2-(N-(4-methylphenyl)sulfonyl-2-propan-2-ylanilino)acetate
CID 50893640
methyl 4-[(4-methylphenyl)sulfonyl-prop-2-enylamino]but-2-ynoate
CID 101353324
2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[2-(cyclohexen-1-yl)ethyl]benzamide
CID 126032040
methyl 2-[(3-methoxyphenyl)methyl-(4-methylphenyl)sulfonylamino]benzoate
CID 5244310
methyl 3-(N-(4-methylphenyl)sulfonyl-2-methylsulfanylanilino)propanoate
CID 165344616
N-(cyclododecylideneamino)-2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 28588840
methyl 2-[[2-[benzyl-(4-methylphenyl)sulfonylamino]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3642427

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[3,6-dihydro-2H-pyran-4-ylmethyl-(4-methylphenyl)sulfonylamino]phenyl]prop-2-ynoate?
The IUPAC name of methyl 3-[2-[3,6-dihydro-2H-pyran-4-ylmethyl-(4-methylphenyl)sulfonylamino]phenyl]prop-2-ynoate (CID 11247311) is methyl 3-[2-[3,6-dihydro-2H-pyran-4-ylmethyl-(4-methylphenyl)sulfonylamino]phenyl]prop-2-ynoate.
What is the SMILES notation for methyl 3-[2-[3,6-dihydro-2H-pyran-4-ylmethyl-(4-methylphenyl)sulfonylamino]phenyl]prop-2-ynoate?
The canonical SMILES for methyl 3-[2-[3,6-dihydro-2H-pyran-4-ylmethyl-(4-methylphenyl)sulfonylamino]phenyl]prop-2-ynoate is COC(=O)C#Cc1ccccc1N(CC1=CCOCC1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl 3-[2-[3,6-dihydro-2H-pyran-4-ylmethyl-(4-methylphenyl)sulfonylamino]phenyl]prop-2-ynoate?
The InChIKey is ZZWOAKUTNQMFDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO5S/c1-18-7-10-21(11-8-18)30(26,27)24(17-19-13-15-29-16-14-19)22-6-4-3-5-20(22)9-12-23(25)28-2/h3-8,10-11,13H,14-17H2,1-2H3.
What are the key properties of methyl 3-[2-[3,6-dihydro-2H-pyran-4-ylmethyl-(4-methylphenyl)sulfonylamino]phenyl]prop-2-ynoate?
methyl 3-[2-[3,6-dihydro-2H-pyran-4-ylmethyl-(4-methylphenyl)sulfonylamino]phenyl]prop-2-ynoate has a molecular weight of 425.51 g/mol, XLogP of 3.06, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[3,6-dihydro-2H-pyran-4-ylmethyl-(4-methylphenyl)sulfonylamino]phenyl]prop-2-ynoate is sourced from PubChem (CID 11247311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).