(4-methylphenyl)methyl 3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate

C23H27NO4S — CID 71954495

IUPAC(4-methylphenyl)methyl 3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate
SMILESCc1ccc(COC(=O)C=Cc2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1
InChIInChI=1S/C23H27NO4S/c1-19-6-8-21(9-7-19)18-28-23(25)15-12-20-10-13-22(14-11-20)29(26,27)24-16-4-2-3-5-17-24/h6-15H,2-5,16-18H2,1H3
InChIKeyQDOSPWYUZQTQTA-UHFFFAOYSA-N
MW413.54 g/mol
LogP4.32
Rot. Bonds6

About (4-methylphenyl)methyl 3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate

(4-methylphenyl)methyl 3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate (PubChem CID 71954495) has the molecular formula C23H27NO4S and a molecular weight of 413.54 g/mol. Its IUPAC name is (4-methylphenyl)methyl 3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Name(4-methylphenyl)methyl 3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate
PubChem CID71954495
Molecular FormulaC23H27NO4S
Molecular Weight413.54 g/mol
Exact Mass413.17
IUPAC Name(4-methylphenyl)methyl 3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate
SMILESCc1ccc(COC(=O)C=Cc2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1
InChIInChI=1S/C23H27NO4S/c1-19-6-8-21(9-7-19)18-28-23(25)15-12-20-10-13-22(14-11-20)29(26,27)24-16-4-2-3-5-17-24/h6-15H,2-5,16-18H2,1H3
InChIKeyQDOSPWYUZQTQTA-UHFFFAOYSA-N
XLogP4.32
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.54
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4-methylphenyl)methyl 4-(azepan-1-ylsulfonyl)benzoate
CID 2557835
(4-methylphenyl)methyl 4-piperidin-1-ylsulfonylbenzoate
CID 2556899
(2,4-dichlorophenyl)methyl 3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate
CID 3642890
[2-(carbamoylamino)-2-oxoethyl] (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate
CID 6165830
[2-(3-methylanilino)-2-oxoethyl] (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate
CID 2364146
phenacyl (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate
CID 2078749
methyl 2-[(E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoyl]oxypropanoate
CID 16568764
1-(4-methylphenyl)sulfonyl-azacycloundecane
CID 12715310
ethyl 3-(3-piperidin-1-ylsulfonylphenyl)prop-2-enoate
CID 77199749
[2-[benzyl(tert-butyl)amino]-2-oxoethyl] 3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate
CID 5078177
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate
CID 39882351
(4-cyanophenyl)methyl 3-(4-methylphenyl)prop-2-enoate
CID 3898761

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)methyl 3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate?
The IUPAC name of (4-methylphenyl)methyl 3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate (CID 71954495) is (4-methylphenyl)methyl 3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate.
What is the SMILES notation for (4-methylphenyl)methyl 3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate?
The canonical SMILES for (4-methylphenyl)methyl 3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate is Cc1ccc(COC(=O)C=Cc2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1.
What is the InChIKey of (4-methylphenyl)methyl 3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate?
The InChIKey is QDOSPWYUZQTQTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO4S/c1-19-6-8-21(9-7-19)18-28-23(25)15-12-20-10-13-22(14-11-20)29(26,27)24-16-4-2-3-5-17-24/h6-15H,2-5,16-18H2,1H3.
What are the key properties of (4-methylphenyl)methyl 3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate?
(4-methylphenyl)methyl 3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate has a molecular weight of 413.54 g/mol, XLogP of 4.32, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl)methyl 3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate is sourced from PubChem (CID 71954495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).