tert-butyl 4-[[5-[3-[[4-(methylsulfonylcarbamoyl)phenyl]methoxy]phenyl]-2-pyridinyl]oxymethyl]piperidine-1-carboxylate

C31H37N3O7S — CID 142537182

IUPACtert-butyl 4-[[5-[3-[[4-(methylsulfonylcarbamoyl)phenyl]methoxy]phenyl]-2-pyridinyl]oxymethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(COc2ccc(-c3cccc(OCc4ccc(C(=O)NS(C)(=O)=O)cc4)c3)cn2)CC1
InChIInChI=1S/C31H37N3O7S/c1-31(2,3)41-30(36)34-16-14-23(15-17-34)21-40-28-13-12-26(19-32-28)25-6-5-7-27(18-25)39-20-22-8-10-24(11-9-22)29(35)33-42(4,37)38/h5-13,18-19,23H,14-17,20-21H2,1-4H3,(H,33,35)
InChIKeyQNWKXTXARJFFPM-UHFFFAOYSA-N
MW595.72 g/mol
LogP5.04
Rot. Bonds9

About tert-butyl 4-[[5-[3-[[4-(methylsulfonylcarbamoyl)phenyl]methoxy]phenyl]-2-pyridinyl]oxymethyl]piperidine-1-carboxylate

tert-butyl 4-[[5-[3-[[4-(methylsulfonylcarbamoyl)phenyl]methoxy]phenyl]-2-pyridinyl]oxymethyl]piperidine-1-carboxylate (PubChem CID 142537182) has the molecular formula C31H37N3O7S and a molecular weight of 595.72 g/mol. Its IUPAC name is tert-butyl 4-[[5-[3-[[4-(methylsulfonylcarbamoyl)phenyl]methoxy]phenyl]-2-pyridinyl]oxymethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[5-[3-[[4-(methylsulfonylcarbamoyl)phenyl]methoxy]phenyl]-2-pyridinyl]oxymethyl]piperidine-1-carboxylate
PubChem CID142537182
Molecular FormulaC31H37N3O7S
Molecular Weight595.72 g/mol
Exact Mass595.24
IUPAC Nametert-butyl 4-[[5-[3-[[4-(methylsulfonylcarbamoyl)phenyl]methoxy]phenyl]-2-pyridinyl]oxymethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(COc2ccc(-c3cccc(OCc4ccc(C(=O)NS(C)(=O)=O)cc4)c3)cn2)CC1
InChIInChI=1S/C31H37N3O7S/c1-31(2,3)41-30(36)34-16-14-23(15-17-34)21-40-28-13-12-26(19-32-28)25-6-5-7-27(18-25)39-20-22-8-10-24(11-9-22)29(35)33-42(4,37)38/h5-13,18-19,23H,14-17,20-21H2,1-4H3,(H,33,35)
InChIKeyQNWKXTXARJFFPM-UHFFFAOYSA-N
XLogP5.04
TPSA124.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.72
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[5-[3-[[4-(methylsulfonylcarbamoyl)phenyl]methoxy]phenyl]-2-pyridinyl]oxymethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[5-[3-[[4-(methylsulfonylcarbamoyl)phenyl]methoxy]phenyl]-2-pyridinyl]oxymethyl]piperidine-1-carboxylate (CID 142537182) is tert-butyl 4-[[5-[3-[[4-(methylsulfonylcarbamoyl)phenyl]methoxy]phenyl]-2-pyridinyl]oxymethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[5-[3-[[4-(methylsulfonylcarbamoyl)phenyl]methoxy]phenyl]-2-pyridinyl]oxymethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[5-[3-[[4-(methylsulfonylcarbamoyl)phenyl]methoxy]phenyl]-2-pyridinyl]oxymethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(COc2ccc(-c3cccc(OCc4ccc(C(=O)NS(C)(=O)=O)cc4)c3)cn2)CC1.
What is the InChIKey of tert-butyl 4-[[5-[3-[[4-(methylsulfonylcarbamoyl)phenyl]methoxy]phenyl]-2-pyridinyl]oxymethyl]piperidine-1-carboxylate?
The InChIKey is QNWKXTXARJFFPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N3O7S/c1-31(2,3)41-30(36)34-16-14-23(15-17-34)21-40-28-13-12-26(19-32-28)25-6-5-7-27(18-25)39-20-22-8-10-24(11-9-22)29(35)33-42(4,37)38/h5-13,18-19,23H,14-17,20-21H2,1-4H3,(H,33,35).
What are the key properties of tert-butyl 4-[[5-[3-[[4-(methylsulfonylcarbamoyl)phenyl]methoxy]phenyl]-2-pyridinyl]oxymethyl]piperidine-1-carboxylate?
tert-butyl 4-[[5-[3-[[4-(methylsulfonylcarbamoyl)phenyl]methoxy]phenyl]-2-pyridinyl]oxymethyl]piperidine-1-carboxylate has a molecular weight of 595.72 g/mol, XLogP of 5.04, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[5-[3-[[4-(methylsulfonylcarbamoyl)phenyl]methoxy]phenyl]-2-pyridinyl]oxymethyl]piperidine-1-carboxylate is sourced from PubChem (CID 142537182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).