[2-[3-(azepan-1-ylsulfonyl)anilino]-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate

C22H28N2O5S — CID 3443035

IUPAC[2-[3-(azepan-1-ylsulfonyl)anilino]-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESO=C(COC(=O)C1CC2C=CC1C2)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1
InChIInChI=1S/C22H28N2O5S/c25-21(15-29-22(26)20-13-16-8-9-17(20)12-16)23-18-6-5-7-19(14-18)30(27,28)24-10-3-1-2-4-11-24/h5-9,14,16-17,20H,1-4,10-13,15H2,(H,23,25)
InChIKeyQXNIAWXOIMCJBX-UHFFFAOYSA-N
MW432.54 g/mol
LogP2.95
Rot. Bonds6

About [2-[3-(azepan-1-ylsulfonyl)anilino]-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate

[2-[3-(azepan-1-ylsulfonyl)anilino]-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 3443035) has the molecular formula C22H28N2O5S and a molecular weight of 432.54 g/mol. Its IUPAC name is [2-[3-(azepan-1-ylsulfonyl)anilino]-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name[2-[3-(azepan-1-ylsulfonyl)anilino]-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID3443035
Molecular FormulaC22H28N2O5S
Molecular Weight432.54 g/mol
Exact Mass432.17
IUPAC Name[2-[3-(azepan-1-ylsulfonyl)anilino]-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESO=C(COC(=O)C1CC2C=CC1C2)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1
InChIInChI=1S/C22H28N2O5S/c25-21(15-29-22(26)20-13-16-8-9-17(20)12-16)23-18-6-5-7-19(14-18)30(27,28)24-10-3-1-2-4-11-24/h5-9,14,16-17,20H,1-4,10-13,15H2,(H,23,25)
InChIKeyQXNIAWXOIMCJBX-UHFFFAOYSA-N
XLogP2.95
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.54
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[3-(azepan-1-ylsulfonyl)anilino]-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of [2-[3-(azepan-1-ylsulfonyl)anilino]-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 3443035) is [2-[3-(azepan-1-ylsulfonyl)anilino]-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for [2-[3-(azepan-1-ylsulfonyl)anilino]-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for [2-[3-(azepan-1-ylsulfonyl)anilino]-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate is O=C(COC(=O)C1CC2C=CC1C2)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1.
What is the InChIKey of [2-[3-(azepan-1-ylsulfonyl)anilino]-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is QXNIAWXOIMCJBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O5S/c25-21(15-29-22(26)20-13-16-8-9-17(20)12-16)23-18-6-5-7-19(14-18)30(27,28)24-10-3-1-2-4-11-24/h5-9,14,16-17,20H,1-4,10-13,15H2,(H,23,25).
What are the key properties of [2-[3-(azepan-1-ylsulfonyl)anilino]-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate?
[2-[3-(azepan-1-ylsulfonyl)anilino]-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 432.54 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(azepan-1-ylsulfonyl)anilino]-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 3443035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).