N-(oxan-2-yloxy)-3-[(4-phenylphenyl)methylsulfonyl]cyclohepta-2,4,6-triene-1-carboxamide

C26H27NO5S — CID 142096123

IUPACN-(oxan-2-yloxy)-3-[(4-phenylphenyl)methylsulfonyl]cyclohepta-2,4,6-triene-1-carboxamide
SMILESO=C(NOC1CCCCO1)C1C=CC=CC(S(=O)(=O)Cc2ccc(-c3ccccc3)cc2)=C1
InChIInChI=1S/C26H27NO5S/c28-26(27-32-25-12-6-7-17-31-25)23-10-4-5-11-24(18-23)33(29,30)19-20-13-15-22(16-14-20)21-8-2-1-3-9-21/h1-5,8-11,13-16,18,23,25H,6-7,12,17,19H2,(H,27,28)
InChIKeyCFKOONJWCNSZOC-UHFFFAOYSA-N
MW465.57 g/mol
LogP4.47
Rot. Bonds7

About N-(oxan-2-yloxy)-3-[(4-phenylphenyl)methylsulfonyl]cyclohepta-2,4,6-triene-1-carboxamide

N-(oxan-2-yloxy)-3-[(4-phenylphenyl)methylsulfonyl]cyclohepta-2,4,6-triene-1-carboxamide (PubChem CID 142096123) has the molecular formula C26H27NO5S and a molecular weight of 465.57 g/mol. Its IUPAC name is N-(oxan-2-yloxy)-3-[(4-phenylphenyl)methylsulfonyl]cyclohepta-2,4,6-triene-1-carboxamide.

Molecular Properties

Compound NameN-(oxan-2-yloxy)-3-[(4-phenylphenyl)methylsulfonyl]cyclohepta-2,4,6-triene-1-carboxamide
PubChem CID142096123
Molecular FormulaC26H27NO5S
Molecular Weight465.57 g/mol
Exact Mass465.16
IUPAC NameN-(oxan-2-yloxy)-3-[(4-phenylphenyl)methylsulfonyl]cyclohepta-2,4,6-triene-1-carboxamide
SMILESO=C(NOC1CCCCO1)C1C=CC=CC(S(=O)(=O)Cc2ccc(-c3ccccc3)cc2)=C1
InChIInChI=1S/C26H27NO5S/c28-26(27-32-25-12-6-7-17-31-25)23-10-4-5-11-24(18-23)33(29,30)19-20-13-15-22(16-14-20)21-8-2-1-3-9-21/h1-5,8-11,13-16,18,23,25H,6-7,12,17,19H2,(H,27,28)
InChIKeyCFKOONJWCNSZOC-UHFFFAOYSA-N
XLogP4.47
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.57
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(oxan-2-yloxy)-3-[(4-phenylphenyl)methylsulfonyl]cyclohepta-2,4,6-triene-1-carboxamide?
The IUPAC name of N-(oxan-2-yloxy)-3-[(4-phenylphenyl)methylsulfonyl]cyclohepta-2,4,6-triene-1-carboxamide (CID 142096123) is N-(oxan-2-yloxy)-3-[(4-phenylphenyl)methylsulfonyl]cyclohepta-2,4,6-triene-1-carboxamide.
What is the SMILES notation for N-(oxan-2-yloxy)-3-[(4-phenylphenyl)methylsulfonyl]cyclohepta-2,4,6-triene-1-carboxamide?
The canonical SMILES for N-(oxan-2-yloxy)-3-[(4-phenylphenyl)methylsulfonyl]cyclohepta-2,4,6-triene-1-carboxamide is O=C(NOC1CCCCO1)C1C=CC=CC(S(=O)(=O)Cc2ccc(-c3ccccc3)cc2)=C1.
What is the InChIKey of N-(oxan-2-yloxy)-3-[(4-phenylphenyl)methylsulfonyl]cyclohepta-2,4,6-triene-1-carboxamide?
The InChIKey is CFKOONJWCNSZOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO5S/c28-26(27-32-25-12-6-7-17-31-25)23-10-4-5-11-24(18-23)33(29,30)19-20-13-15-22(16-14-20)21-8-2-1-3-9-21/h1-5,8-11,13-16,18,23,25H,6-7,12,17,19H2,(H,27,28).
What are the key properties of N-(oxan-2-yloxy)-3-[(4-phenylphenyl)methylsulfonyl]cyclohepta-2,4,6-triene-1-carboxamide?
N-(oxan-2-yloxy)-3-[(4-phenylphenyl)methylsulfonyl]cyclohepta-2,4,6-triene-1-carboxamide has a molecular weight of 465.57 g/mol, XLogP of 4.47, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(oxan-2-yloxy)-3-[(4-phenylphenyl)methylsulfonyl]cyclohepta-2,4,6-triene-1-carboxamide is sourced from PubChem (CID 142096123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).