[4-(diethylsulfamoyl)phenyl] 4-benzhydrylpiperidine-1-carboxylate

C29H34N2O4S — CID 90316654

IUPAC[4-(diethylsulfamoyl)phenyl] 4-benzhydrylpiperidine-1-carboxylate
SMILESCCN(CC)S(=O)(=O)c1ccc(OC(=O)N2CCC(C(c3ccccc3)c3ccccc3)CC2)cc1
InChIInChI=1S/C29H34N2O4S/c1-3-31(4-2)36(33,34)27-17-15-26(16-18-27)35-29(32)30-21-19-25(20-22-30)28(23-11-7-5-8-12-23)24-13-9-6-10-14-24/h5-18,25,28H,3-4,19-22H2,1-2H3
InChIKeyQYNXXQRXAUVMTK-UHFFFAOYSA-N
MW506.67 g/mol
LogP5.76
Rot. Bonds8

About [4-(diethylsulfamoyl)phenyl] 4-benzhydrylpiperidine-1-carboxylate

[4-(diethylsulfamoyl)phenyl] 4-benzhydrylpiperidine-1-carboxylate (PubChem CID 90316654) has the molecular formula C29H34N2O4S and a molecular weight of 506.67 g/mol. Its IUPAC name is [4-(diethylsulfamoyl)phenyl] 4-benzhydrylpiperidine-1-carboxylate.

Molecular Properties

Compound Name[4-(diethylsulfamoyl)phenyl] 4-benzhydrylpiperidine-1-carboxylate
PubChem CID90316654
Molecular FormulaC29H34N2O4S
Molecular Weight506.67 g/mol
Exact Mass506.22
IUPAC Name[4-(diethylsulfamoyl)phenyl] 4-benzhydrylpiperidine-1-carboxylate
SMILESCCN(CC)S(=O)(=O)c1ccc(OC(=O)N2CCC(C(c3ccccc3)c3ccccc3)CC2)cc1
InChIInChI=1S/C29H34N2O4S/c1-3-31(4-2)36(33,34)27-17-15-26(16-18-27)35-29(32)30-21-19-25(20-22-30)28(23-11-7-5-8-12-23)24-13-9-6-10-14-24/h5-18,25,28H,3-4,19-22H2,1-2H3
InChIKeyQYNXXQRXAUVMTK-UHFFFAOYSA-N
XLogP5.76
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.67
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-(diethylsulfamoyl)phenyl] 4-benzhydrylpiperidine-1-carboxylate?
The IUPAC name of [4-(diethylsulfamoyl)phenyl] 4-benzhydrylpiperidine-1-carboxylate (CID 90316654) is [4-(diethylsulfamoyl)phenyl] 4-benzhydrylpiperidine-1-carboxylate.
What is the SMILES notation for [4-(diethylsulfamoyl)phenyl] 4-benzhydrylpiperidine-1-carboxylate?
The canonical SMILES for [4-(diethylsulfamoyl)phenyl] 4-benzhydrylpiperidine-1-carboxylate is CCN(CC)S(=O)(=O)c1ccc(OC(=O)N2CCC(C(c3ccccc3)c3ccccc3)CC2)cc1.
What is the InChIKey of [4-(diethylsulfamoyl)phenyl] 4-benzhydrylpiperidine-1-carboxylate?
The InChIKey is QYNXXQRXAUVMTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N2O4S/c1-3-31(4-2)36(33,34)27-17-15-26(16-18-27)35-29(32)30-21-19-25(20-22-30)28(23-11-7-5-8-12-23)24-13-9-6-10-14-24/h5-18,25,28H,3-4,19-22H2,1-2H3.
What are the key properties of [4-(diethylsulfamoyl)phenyl] 4-benzhydrylpiperidine-1-carboxylate?
[4-(diethylsulfamoyl)phenyl] 4-benzhydrylpiperidine-1-carboxylate has a molecular weight of 506.67 g/mol, XLogP of 5.76, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(diethylsulfamoyl)phenyl] 4-benzhydrylpiperidine-1-carboxylate is sourced from PubChem (CID 90316654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).