tert-butyl 8-[(3R)-1-[4-(diethylsulfamoyl)phenyl]sulfonylpiperidine-3-carbonyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate

C27H42N4O7S2 — CID 162365269

IUPACtert-butyl 8-[(3R)-1-[4-(diethylsulfamoyl)phenyl]sulfonylpiperidine-3-carbonyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
SMILESCCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N3C4CCC3CN(C(=O)OC(C)(C)C)C4)C2)cc1
InChIInChI=1S/C27H42N4O7S2/c1-6-29(7-2)39(34,35)23-12-14-24(15-13-23)40(36,37)30-16-8-9-20(17-30)25(32)31-21-10-11-22(31)19-28(18-21)26(33)38-27(3,4)5/h12-15,20-22H,6-11,16-19H2,1-5H3/t20-,21?,22?/m1/s1
InChIKeyVPDSFODRDLGJGW-ITAUSPCMSA-N
MW598.79 g/mol
LogP2.73
Rot. Bonds7

About tert-butyl 8-[(3R)-1-[4-(diethylsulfamoyl)phenyl]sulfonylpiperidine-3-carbonyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate

tert-butyl 8-[(3R)-1-[4-(diethylsulfamoyl)phenyl]sulfonylpiperidine-3-carbonyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate (PubChem CID 162365269) has the molecular formula C27H42N4O7S2 and a molecular weight of 598.79 g/mol. Its IUPAC name is tert-butyl 8-[(3R)-1-[4-(diethylsulfamoyl)phenyl]sulfonylpiperidine-3-carbonyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 8-[(3R)-1-[4-(diethylsulfamoyl)phenyl]sulfonylpiperidine-3-carbonyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
PubChem CID162365269
Molecular FormulaC27H42N4O7S2
Molecular Weight598.79 g/mol
Exact Mass598.25
IUPAC Nametert-butyl 8-[(3R)-1-[4-(diethylsulfamoyl)phenyl]sulfonylpiperidine-3-carbonyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
SMILESCCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N3C4CCC3CN(C(=O)OC(C)(C)C)C4)C2)cc1
InChIInChI=1S/C27H42N4O7S2/c1-6-29(7-2)39(34,35)23-12-14-24(15-13-23)40(36,37)30-16-8-9-20(17-30)25(32)31-21-10-11-22(31)19-28(18-21)26(33)38-27(3,4)5/h12-15,20-22H,6-11,16-19H2,1-5H3/t20-,21?,22?/m1/s1
InChIKeyVPDSFODRDLGJGW-ITAUSPCMSA-N
XLogP2.73
TPSA124.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.79
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl 8-[(3R)-1-[4-(diethylsulfamoyl)phenyl]sulfonylpiperidine-3-carbonyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-[(3R)-1-[4-(diethylsulfamoyl)phenyl]sulfonylpiperidine-3-carbonyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate?
The IUPAC name of tert-butyl 8-[(3R)-1-[4-(diethylsulfamoyl)phenyl]sulfonylpiperidine-3-carbonyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate (CID 162365269) is tert-butyl 8-[(3R)-1-[4-(diethylsulfamoyl)phenyl]sulfonylpiperidine-3-carbonyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate.
What is the SMILES notation for tert-butyl 8-[(3R)-1-[4-(diethylsulfamoyl)phenyl]sulfonylpiperidine-3-carbonyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate?
The canonical SMILES for tert-butyl 8-[(3R)-1-[4-(diethylsulfamoyl)phenyl]sulfonylpiperidine-3-carbonyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate is CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N3C4CCC3CN(C(=O)OC(C)(C)C)C4)C2)cc1.
What is the InChIKey of tert-butyl 8-[(3R)-1-[4-(diethylsulfamoyl)phenyl]sulfonylpiperidine-3-carbonyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate?
The InChIKey is VPDSFODRDLGJGW-ITAUSPCMSA-N. The full InChI is InChI=1S/C27H42N4O7S2/c1-6-29(7-2)39(34,35)23-12-14-24(15-13-23)40(36,37)30-16-8-9-20(17-30)25(32)31-21-10-11-22(31)19-28(18-21)26(33)38-27(3,4)5/h12-15,20-22H,6-11,16-19H2,1-5H3/t20-,21?,22?/m1/s1.
What are the key properties of tert-butyl 8-[(3R)-1-[4-(diethylsulfamoyl)phenyl]sulfonylpiperidine-3-carbonyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate?
tert-butyl 8-[(3R)-1-[4-(diethylsulfamoyl)phenyl]sulfonylpiperidine-3-carbonyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate has a molecular weight of 598.79 g/mol, XLogP of 2.73, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 8-[(3R)-1-[4-(diethylsulfamoyl)phenyl]sulfonylpiperidine-3-carbonyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate is sourced from PubChem (CID 162365269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).