[1-(4-methylphenyl)sulfonyl-5,5-diphenylazepan-4-yl] methanesulfonate

C26H29NO5S2 — CID 54671603

IUPAC[1-(4-methylphenyl)sulfonyl-5,5-diphenylazepan-4-yl] methanesulfonate
SMILESCc1ccc(S(=O)(=O)N2CCC(OS(C)(=O)=O)C(c3ccccc3)(c3ccccc3)CC2)cc1
InChIInChI=1S/C26H29NO5S2/c1-21-13-15-24(16-14-21)34(30,31)27-19-17-25(32-33(2,28)29)26(18-20-27,22-9-5-3-6-10-22)23-11-7-4-8-12-23/h3-16,25H,17-20H2,1-2H3
InChIKeyDVAAYKAVUSTDLT-UHFFFAOYSA-N
MW499.65 g/mol
LogP4.11
Rot. Bonds6

About [1-(4-methylphenyl)sulfonyl-5,5-diphenylazepan-4-yl] methanesulfonate

[1-(4-methylphenyl)sulfonyl-5,5-diphenylazepan-4-yl] methanesulfonate (PubChem CID 54671603) has the molecular formula C26H29NO5S2 and a molecular weight of 499.65 g/mol. Its IUPAC name is [1-(4-methylphenyl)sulfonyl-5,5-diphenylazepan-4-yl] methanesulfonate.

Molecular Properties

Compound Name[1-(4-methylphenyl)sulfonyl-5,5-diphenylazepan-4-yl] methanesulfonate
PubChem CID54671603
Molecular FormulaC26H29NO5S2
Molecular Weight499.65 g/mol
Exact Mass499.15
IUPAC Name[1-(4-methylphenyl)sulfonyl-5,5-diphenylazepan-4-yl] methanesulfonate
SMILESCc1ccc(S(=O)(=O)N2CCC(OS(C)(=O)=O)C(c3ccccc3)(c3ccccc3)CC2)cc1
InChIInChI=1S/C26H29NO5S2/c1-21-13-15-24(16-14-21)34(30,31)27-19-17-25(32-33(2,28)29)26(18-20-27,22-9-5-3-6-10-22)23-11-7-4-8-12-23/h3-16,25H,17-20H2,1-2H3
InChIKeyDVAAYKAVUSTDLT-UHFFFAOYSA-N
XLogP4.11
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.65
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-(4-methylphenyl)sulfonyl-5,5-diphenylazepan-4-yl] methanesulfonate?
The IUPAC name of [1-(4-methylphenyl)sulfonyl-5,5-diphenylazepan-4-yl] methanesulfonate (CID 54671603) is [1-(4-methylphenyl)sulfonyl-5,5-diphenylazepan-4-yl] methanesulfonate.
What is the SMILES notation for [1-(4-methylphenyl)sulfonyl-5,5-diphenylazepan-4-yl] methanesulfonate?
The canonical SMILES for [1-(4-methylphenyl)sulfonyl-5,5-diphenylazepan-4-yl] methanesulfonate is Cc1ccc(S(=O)(=O)N2CCC(OS(C)(=O)=O)C(c3ccccc3)(c3ccccc3)CC2)cc1.
What is the InChIKey of [1-(4-methylphenyl)sulfonyl-5,5-diphenylazepan-4-yl] methanesulfonate?
The InChIKey is DVAAYKAVUSTDLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29NO5S2/c1-21-13-15-24(16-14-21)34(30,31)27-19-17-25(32-33(2,28)29)26(18-20-27,22-9-5-3-6-10-22)23-11-7-4-8-12-23/h3-16,25H,17-20H2,1-2H3.
What are the key properties of [1-(4-methylphenyl)sulfonyl-5,5-diphenylazepan-4-yl] methanesulfonate?
[1-(4-methylphenyl)sulfonyl-5,5-diphenylazepan-4-yl] methanesulfonate has a molecular weight of 499.65 g/mol, XLogP of 4.11, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-methylphenyl)sulfonyl-5,5-diphenylazepan-4-yl] methanesulfonate is sourced from PubChem (CID 54671603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).