ethyl 1-[4-(9,10-dihydrobenzo[8]annulen-1-ylsulfonylamino)benzoyl]-4-(2-methylpropyl)piperidine-4-carboxylate

C31H38N2O5S — CID 123205810

IUPACethyl 1-[4-(9,10-dihydrobenzo[8]annulen-1-ylsulfonylamino)benzoyl]-4-(2-methylpropyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1(CC(C)C)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4c3CCC=CC=C4)cc2)CC1
InChIInChI=1S/C31H38N2O5S/c1-4-38-30(35)31(22-23(2)3)18-20-33(21-19-31)29(34)25-14-16-26(17-15-25)32-39(36,37)28-13-9-11-24-10-7-5-6-8-12-27(24)28/h5-7,9-11,13-17,23,32H,4,8,12,18-22H2,1-3H3
InChIKeyRTRJKOQWTYXPNN-UHFFFAOYSA-N
MW550.72 g/mol
LogP5.83
Rot. Bonds8

About ethyl 1-[4-(9,10-dihydrobenzo[8]annulen-1-ylsulfonylamino)benzoyl]-4-(2-methylpropyl)piperidine-4-carboxylate

ethyl 1-[4-(9,10-dihydrobenzo[8]annulen-1-ylsulfonylamino)benzoyl]-4-(2-methylpropyl)piperidine-4-carboxylate (PubChem CID 123205810) has the molecular formula C31H38N2O5S and a molecular weight of 550.72 g/mol. Its IUPAC name is ethyl 1-[4-(9,10-dihydrobenzo[8]annulen-1-ylsulfonylamino)benzoyl]-4-(2-methylpropyl)piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-(9,10-dihydrobenzo[8]annulen-1-ylsulfonylamino)benzoyl]-4-(2-methylpropyl)piperidine-4-carboxylate
PubChem CID123205810
Molecular FormulaC31H38N2O5S
Molecular Weight550.72 g/mol
Exact Mass550.25
IUPAC Nameethyl 1-[4-(9,10-dihydrobenzo[8]annulen-1-ylsulfonylamino)benzoyl]-4-(2-methylpropyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1(CC(C)C)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4c3CCC=CC=C4)cc2)CC1
InChIInChI=1S/C31H38N2O5S/c1-4-38-30(35)31(22-23(2)3)18-20-33(21-19-31)29(34)25-14-16-26(17-15-25)32-39(36,37)28-13-9-11-24-10-7-5-6-8-12-27(24)28/h5-7,9-11,13-17,23,32H,4,8,12,18-22H2,1-3H3
InChIKeyRTRJKOQWTYXPNN-UHFFFAOYSA-N
XLogP5.83
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.72
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-(9,10-dihydrobenzo[8]annulen-1-ylsulfonylamino)benzoyl]-4-(2-methylpropyl)piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[4-(9,10-dihydrobenzo[8]annulen-1-ylsulfonylamino)benzoyl]-4-(2-methylpropyl)piperidine-4-carboxylate (CID 123205810) is ethyl 1-[4-(9,10-dihydrobenzo[8]annulen-1-ylsulfonylamino)benzoyl]-4-(2-methylpropyl)piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[4-(9,10-dihydrobenzo[8]annulen-1-ylsulfonylamino)benzoyl]-4-(2-methylpropyl)piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[4-(9,10-dihydrobenzo[8]annulen-1-ylsulfonylamino)benzoyl]-4-(2-methylpropyl)piperidine-4-carboxylate is CCOC(=O)C1(CC(C)C)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4c3CCC=CC=C4)cc2)CC1.
What is the InChIKey of ethyl 1-[4-(9,10-dihydrobenzo[8]annulen-1-ylsulfonylamino)benzoyl]-4-(2-methylpropyl)piperidine-4-carboxylate?
The InChIKey is RTRJKOQWTYXPNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N2O5S/c1-4-38-30(35)31(22-23(2)3)18-20-33(21-19-31)29(34)25-14-16-26(17-15-25)32-39(36,37)28-13-9-11-24-10-7-5-6-8-12-27(24)28/h5-7,9-11,13-17,23,32H,4,8,12,18-22H2,1-3H3.
What are the key properties of ethyl 1-[4-(9,10-dihydrobenzo[8]annulen-1-ylsulfonylamino)benzoyl]-4-(2-methylpropyl)piperidine-4-carboxylate?
ethyl 1-[4-(9,10-dihydrobenzo[8]annulen-1-ylsulfonylamino)benzoyl]-4-(2-methylpropyl)piperidine-4-carboxylate has a molecular weight of 550.72 g/mol, XLogP of 5.83, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-(9,10-dihydrobenzo[8]annulen-1-ylsulfonylamino)benzoyl]-4-(2-methylpropyl)piperidine-4-carboxylate is sourced from PubChem (CID 123205810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).