tert-butyl 4-[cyclopropyl-[4-(4-methylsulfonylphenyl)benzoyl]amino]piperidine-1-carboxylate

C27H34N2O5S — CID 118300926

IUPACtert-butyl 4-[cyclopropyl-[4-(4-methylsulfonylphenyl)benzoyl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N(C(=O)c2ccc(-c3ccc(S(C)(=O)=O)cc3)cc2)C2CC2)CC1
InChIInChI=1S/C27H34N2O5S/c1-27(2,3)34-26(31)28-17-15-23(16-18-28)29(22-11-12-22)25(30)21-7-5-19(6-8-21)20-9-13-24(14-10-20)35(4,32)33/h5-10,13-14,22-23H,11-12,15-18H2,1-4H3
InChIKeyHWLVJEZDZNYWBB-UHFFFAOYSA-N
MW498.65 g/mol
LogP4.76
Rot. Bonds5

About tert-butyl 4-[cyclopropyl-[4-(4-methylsulfonylphenyl)benzoyl]amino]piperidine-1-carboxylate

tert-butyl 4-[cyclopropyl-[4-(4-methylsulfonylphenyl)benzoyl]amino]piperidine-1-carboxylate (PubChem CID 118300926) has the molecular formula C27H34N2O5S and a molecular weight of 498.65 g/mol. Its IUPAC name is tert-butyl 4-[cyclopropyl-[4-(4-methylsulfonylphenyl)benzoyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[cyclopropyl-[4-(4-methylsulfonylphenyl)benzoyl]amino]piperidine-1-carboxylate
PubChem CID118300926
Molecular FormulaC27H34N2O5S
Molecular Weight498.65 g/mol
Exact Mass498.22
IUPAC Nametert-butyl 4-[cyclopropyl-[4-(4-methylsulfonylphenyl)benzoyl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N(C(=O)c2ccc(-c3ccc(S(C)(=O)=O)cc3)cc2)C2CC2)CC1
InChIInChI=1S/C27H34N2O5S/c1-27(2,3)34-26(31)28-17-15-23(16-18-28)29(22-11-12-22)25(30)21-7-5-19(6-8-21)20-9-13-24(14-10-20)35(4,32)33/h5-10,13-14,22-23H,11-12,15-18H2,1-4H3
InChIKeyHWLVJEZDZNYWBB-UHFFFAOYSA-N
XLogP4.76
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.65
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[cyclopropyl-[4-(4-methylsulfonylphenyl)benzoyl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[cyclopropyl-[4-(4-methylsulfonylphenyl)benzoyl]amino]piperidine-1-carboxylate (CID 118300926) is tert-butyl 4-[cyclopropyl-[4-(4-methylsulfonylphenyl)benzoyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[cyclopropyl-[4-(4-methylsulfonylphenyl)benzoyl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[cyclopropyl-[4-(4-methylsulfonylphenyl)benzoyl]amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(N(C(=O)c2ccc(-c3ccc(S(C)(=O)=O)cc3)cc2)C2CC2)CC1.
What is the InChIKey of tert-butyl 4-[cyclopropyl-[4-(4-methylsulfonylphenyl)benzoyl]amino]piperidine-1-carboxylate?
The InChIKey is HWLVJEZDZNYWBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2O5S/c1-27(2,3)34-26(31)28-17-15-23(16-18-28)29(22-11-12-22)25(30)21-7-5-19(6-8-21)20-9-13-24(14-10-20)35(4,32)33/h5-10,13-14,22-23H,11-12,15-18H2,1-4H3.
What are the key properties of tert-butyl 4-[cyclopropyl-[4-(4-methylsulfonylphenyl)benzoyl]amino]piperidine-1-carboxylate?
tert-butyl 4-[cyclopropyl-[4-(4-methylsulfonylphenyl)benzoyl]amino]piperidine-1-carboxylate has a molecular weight of 498.65 g/mol, XLogP of 4.76, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[cyclopropyl-[4-(4-methylsulfonylphenyl)benzoyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 118300926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).