[(2S)-2-(dibenzylamino)propyl] 4-(N-(4-fluorophenyl)sulfonylanilino)piperidine-1-carboxylate

C35H38FN3O4S — CID 59578139

IUPAC[(2S)-2-(dibenzylamino)propyl] 4-(N-(4-fluorophenyl)sulfonylanilino)piperidine-1-carboxylate
SMILESC[C@@H](COC(=O)N1CCC(N(c2ccccc2)S(=O)(=O)c2ccc(F)cc2)CC1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C35H38FN3O4S/c1-28(38(25-29-11-5-2-6-12-29)26-30-13-7-3-8-14-30)27-43-35(40)37-23-21-33(22-24-37)39(32-15-9-4-10-16-32)44(41,42)34-19-17-31(36)18-20-34/h2-20,28,33H,21-27H2,1H3/t28-/m0/s1
InChIKeyKLBFYHXGWWAYAK-NDEPHWFRSA-N
MW615.77 g/mol
LogP6.71
Rot. Bonds11

About [(2S)-2-(dibenzylamino)propyl] 4-(N-(4-fluorophenyl)sulfonylanilino)piperidine-1-carboxylate

[(2S)-2-(dibenzylamino)propyl] 4-(N-(4-fluorophenyl)sulfonylanilino)piperidine-1-carboxylate (PubChem CID 59578139) has the molecular formula C35H38FN3O4S and a molecular weight of 615.77 g/mol. Its IUPAC name is [(2S)-2-(dibenzylamino)propyl] 4-(N-(4-fluorophenyl)sulfonylanilino)piperidine-1-carboxylate.

Molecular Properties

Compound Name[(2S)-2-(dibenzylamino)propyl] 4-(N-(4-fluorophenyl)sulfonylanilino)piperidine-1-carboxylate
PubChem CID59578139
Molecular FormulaC35H38FN3O4S
Molecular Weight615.77 g/mol
Exact Mass615.26
IUPAC Name[(2S)-2-(dibenzylamino)propyl] 4-(N-(4-fluorophenyl)sulfonylanilino)piperidine-1-carboxylate
SMILESC[C@@H](COC(=O)N1CCC(N(c2ccccc2)S(=O)(=O)c2ccc(F)cc2)CC1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C35H38FN3O4S/c1-28(38(25-29-11-5-2-6-12-29)26-30-13-7-3-8-14-30)27-43-35(40)37-23-21-33(22-24-37)39(32-15-9-4-10-16-32)44(41,42)34-19-17-31(36)18-20-34/h2-20,28,33H,21-27H2,1H3/t28-/m0/s1
InChIKeyKLBFYHXGWWAYAK-NDEPHWFRSA-N
XLogP6.71
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.77
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(dibenzylamino)propyl] 4-(N-(4-fluorophenyl)sulfonylanilino)piperidine-1-carboxylate?
The IUPAC name of [(2S)-2-(dibenzylamino)propyl] 4-(N-(4-fluorophenyl)sulfonylanilino)piperidine-1-carboxylate (CID 59578139) is [(2S)-2-(dibenzylamino)propyl] 4-(N-(4-fluorophenyl)sulfonylanilino)piperidine-1-carboxylate.
What is the SMILES notation for [(2S)-2-(dibenzylamino)propyl] 4-(N-(4-fluorophenyl)sulfonylanilino)piperidine-1-carboxylate?
The canonical SMILES for [(2S)-2-(dibenzylamino)propyl] 4-(N-(4-fluorophenyl)sulfonylanilino)piperidine-1-carboxylate is C[C@@H](COC(=O)N1CCC(N(c2ccccc2)S(=O)(=O)c2ccc(F)cc2)CC1)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of [(2S)-2-(dibenzylamino)propyl] 4-(N-(4-fluorophenyl)sulfonylanilino)piperidine-1-carboxylate?
The InChIKey is KLBFYHXGWWAYAK-NDEPHWFRSA-N. The full InChI is InChI=1S/C35H38FN3O4S/c1-28(38(25-29-11-5-2-6-12-29)26-30-13-7-3-8-14-30)27-43-35(40)37-23-21-33(22-24-37)39(32-15-9-4-10-16-32)44(41,42)34-19-17-31(36)18-20-34/h2-20,28,33H,21-27H2,1H3/t28-/m0/s1.
What are the key properties of [(2S)-2-(dibenzylamino)propyl] 4-(N-(4-fluorophenyl)sulfonylanilino)piperidine-1-carboxylate?
[(2S)-2-(dibenzylamino)propyl] 4-(N-(4-fluorophenyl)sulfonylanilino)piperidine-1-carboxylate has a molecular weight of 615.77 g/mol, XLogP of 6.71, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(dibenzylamino)propyl] 4-(N-(4-fluorophenyl)sulfonylanilino)piperidine-1-carboxylate is sourced from PubChem (CID 59578139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).