7-(4-methylphenyl)sulfonyl-1-oxa-7-azacyclotridec-8-yn-13-one

C18H23NO4S — CID 11494031

IUPAC7-(4-methylphenyl)sulfonyl-1-oxa-7-azacyclotridec-8-yn-13-one
SMILESCc1ccc(S(=O)(=O)N2C#CCCCC(=O)OCCCCC2)cc1
InChIInChI=1S/C18H23NO4S/c1-16-9-11-17(12-10-16)24(21,22)19-13-5-2-4-8-18(20)23-15-7-3-6-14-19/h9-12H,2-4,6-8,14-15H2,1H3
InChIKeyGWXYCGOBZJSVQI-UHFFFAOYSA-N
MW349.45 g/mol
LogP2.84
Rot. Bonds2

About 7-(4-methylphenyl)sulfonyl-1-oxa-7-azacyclotridec-8-yn-13-one

7-(4-methylphenyl)sulfonyl-1-oxa-7-azacyclotridec-8-yn-13-one (PubChem CID 11494031) has the molecular formula C18H23NO4S and a molecular weight of 349.45 g/mol. Its IUPAC name is 7-(4-methylphenyl)sulfonyl-1-oxa-7-azacyclotridec-8-yn-13-one.

Molecular Properties

Compound Name7-(4-methylphenyl)sulfonyl-1-oxa-7-azacyclotridec-8-yn-13-one
PubChem CID11494031
Molecular FormulaC18H23NO4S
Molecular Weight349.45 g/mol
Exact Mass349.13
IUPAC Name7-(4-methylphenyl)sulfonyl-1-oxa-7-azacyclotridec-8-yn-13-one
SMILESCc1ccc(S(=O)(=O)N2C#CCCCC(=O)OCCCCC2)cc1
InChIInChI=1S/C18H23NO4S/c1-16-9-11-17(12-10-16)24(21,22)19-13-5-2-4-8-18(20)23-15-7-3-6-14-19/h9-12H,2-4,6-8,14-15H2,1H3
InChIKeyGWXYCGOBZJSVQI-UHFFFAOYSA-N
XLogP2.84
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.45
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 1-[(4-methylphenyl)sulfonyl]piperidine-4-carboxylate
CID 818681
Ethyl 1-tosylpiperidine-3-carboxylate
CID 2904514
Ethyl 1-[(4-ethylphenyl)sulfonyl]-4-piperidinecarboxylate
CID 593546
Ethyl 1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxylate
CID 3861154
6-[Methyl-(4-methylphenyl)sulfonylamino]hexanoic acid
CID 236037
Methyl 3-fluoro-6-[methyl-(4-methylphenyl)sulfonylamino]hexanoate
CID 164670399
ethyl 1-(4-methylphenyl)sulfonyl-4-[(Z)-pent-1-enyl]-3,6-dihydro-2H-pyridine-2-carboxylate
CID 11749250
Methyl 2-[[(4-methylphenyl)sulfonyl-prop-2-ynylamino]methyl]cycloprop-2-ene-1-carboxylate
CID 135072709
ethyl 2-[(2S,4R)-5-bromo-2-ethoxy-1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-pyridin-4-yl]acetate
CID 146164007
Ethyl 1-[4-(trifluoromethyl)phenyl]sulfonylpiperidine-3-carboxylate
CID 3457380
ethyl (3R)-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidine-3-carboxylate
CID 51427781
4-Fluoro-1-(toluene-4-sulfonyl)-piperidine-4-carboxylic acid ethyl ester
CID 69810470

Frequently Asked Questions

What is the IUPAC name of 7-(4-methylphenyl)sulfonyl-1-oxa-7-azacyclotridec-8-yn-13-one?
The IUPAC name of 7-(4-methylphenyl)sulfonyl-1-oxa-7-azacyclotridec-8-yn-13-one (CID 11494031) is 7-(4-methylphenyl)sulfonyl-1-oxa-7-azacyclotridec-8-yn-13-one.
What is the SMILES notation for 7-(4-methylphenyl)sulfonyl-1-oxa-7-azacyclotridec-8-yn-13-one?
The canonical SMILES for 7-(4-methylphenyl)sulfonyl-1-oxa-7-azacyclotridec-8-yn-13-one is Cc1ccc(S(=O)(=O)N2C#CCCCC(=O)OCCCCC2)cc1.
What is the InChIKey of 7-(4-methylphenyl)sulfonyl-1-oxa-7-azacyclotridec-8-yn-13-one?
The InChIKey is GWXYCGOBZJSVQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO4S/c1-16-9-11-17(12-10-16)24(21,22)19-13-5-2-4-8-18(20)23-15-7-3-6-14-19/h9-12H,2-4,6-8,14-15H2,1H3.
What are the key properties of 7-(4-methylphenyl)sulfonyl-1-oxa-7-azacyclotridec-8-yn-13-one?
7-(4-methylphenyl)sulfonyl-1-oxa-7-azacyclotridec-8-yn-13-one has a molecular weight of 349.45 g/mol, XLogP of 2.84, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-methylphenyl)sulfonyl-1-oxa-7-azacyclotridec-8-yn-13-one is sourced from PubChem (CID 11494031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).