1-(4-methylphenyl)sulfonyl-5,5-diphenylazepan-4-one

C25H25NO3S — CID 54671601

IUPAC1-(4-methylphenyl)sulfonyl-5,5-diphenylazepan-4-one
SMILESCc1ccc(S(=O)(=O)N2CCC(=O)C(c3ccccc3)(c3ccccc3)CC2)cc1
InChIInChI=1S/C25H25NO3S/c1-20-12-14-23(15-13-20)30(28,29)26-18-16-24(27)25(17-19-26,21-8-4-2-5-9-21)22-10-6-3-7-11-22/h2-15H,16-19H2,1H3
InChIKeyUVOIIFSPUUSKOE-UHFFFAOYSA-N
MW419.55 g/mol
LogP4.33
Rot. Bonds4

About 1-(4-methylphenyl)sulfonyl-5,5-diphenylazepan-4-one

1-(4-methylphenyl)sulfonyl-5,5-diphenylazepan-4-one (PubChem CID 54671601) has the molecular formula C25H25NO3S and a molecular weight of 419.55 g/mol. Its IUPAC name is 1-(4-methylphenyl)sulfonyl-5,5-diphenylazepan-4-one.

Molecular Properties

Compound Name1-(4-methylphenyl)sulfonyl-5,5-diphenylazepan-4-one
PubChem CID54671601
Molecular FormulaC25H25NO3S
Molecular Weight419.55 g/mol
Exact Mass419.16
IUPAC Name1-(4-methylphenyl)sulfonyl-5,5-diphenylazepan-4-one
SMILESCc1ccc(S(=O)(=O)N2CCC(=O)C(c3ccccc3)(c3ccccc3)CC2)cc1
InChIInChI=1S/C25H25NO3S/c1-20-12-14-23(15-13-20)30(28,29)26-18-16-24(27)25(17-19-26,21-8-4-2-5-9-21)22-10-6-3-7-11-22/h2-15H,16-19H2,1H3
InChIKeyUVOIIFSPUUSKOE-UHFFFAOYSA-N
XLogP4.33
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.55
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)sulfonyl-5,5-diphenylazepan-4-one?
The IUPAC name of 1-(4-methylphenyl)sulfonyl-5,5-diphenylazepan-4-one (CID 54671601) is 1-(4-methylphenyl)sulfonyl-5,5-diphenylazepan-4-one.
What is the SMILES notation for 1-(4-methylphenyl)sulfonyl-5,5-diphenylazepan-4-one?
The canonical SMILES for 1-(4-methylphenyl)sulfonyl-5,5-diphenylazepan-4-one is Cc1ccc(S(=O)(=O)N2CCC(=O)C(c3ccccc3)(c3ccccc3)CC2)cc1.
What is the InChIKey of 1-(4-methylphenyl)sulfonyl-5,5-diphenylazepan-4-one?
The InChIKey is UVOIIFSPUUSKOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25NO3S/c1-20-12-14-23(15-13-20)30(28,29)26-18-16-24(27)25(17-19-26,21-8-4-2-5-9-21)22-10-6-3-7-11-22/h2-15H,16-19H2,1H3.
What are the key properties of 1-(4-methylphenyl)sulfonyl-5,5-diphenylazepan-4-one?
1-(4-methylphenyl)sulfonyl-5,5-diphenylazepan-4-one has a molecular weight of 419.55 g/mol, XLogP of 4.33, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)sulfonyl-5,5-diphenylazepan-4-one is sourced from PubChem (CID 54671601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).