naphthalen-1-ylmethyl 1-(benzenesulfonyl)-4-phenylpiperidine-4-carboxylate

C29H27NO4S — CID 4838311

IUPACnaphthalen-1-ylmethyl 1-(benzenesulfonyl)-4-phenylpiperidine-4-carboxylate
SMILESO=C(OCc1cccc2ccccc12)C1(c2ccccc2)CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C29H27NO4S/c31-28(34-22-24-12-9-11-23-10-7-8-17-27(23)24)29(25-13-3-1-4-14-25)18-20-30(21-19-29)35(32,33)26-15-5-2-6-16-26/h1-17H,18-22H2
InChIKeyPRKZHRFLSSXQRA-UHFFFAOYSA-N
MW485.61 g/mol
LogP5.31
Rot. Bonds6

About naphthalen-1-ylmethyl 1-(benzenesulfonyl)-4-phenylpiperidine-4-carboxylate

naphthalen-1-ylmethyl 1-(benzenesulfonyl)-4-phenylpiperidine-4-carboxylate (PubChem CID 4838311) has the molecular formula C29H27NO4S and a molecular weight of 485.61 g/mol. Its IUPAC name is naphthalen-1-ylmethyl 1-(benzenesulfonyl)-4-phenylpiperidine-4-carboxylate.

Molecular Properties

Compound Namenaphthalen-1-ylmethyl 1-(benzenesulfonyl)-4-phenylpiperidine-4-carboxylate
PubChem CID4838311
Molecular FormulaC29H27NO4S
Molecular Weight485.61 g/mol
Exact Mass485.17
IUPAC Namenaphthalen-1-ylmethyl 1-(benzenesulfonyl)-4-phenylpiperidine-4-carboxylate
SMILESO=C(OCc1cccc2ccccc12)C1(c2ccccc2)CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C29H27NO4S/c31-28(34-22-24-12-9-11-23-10-7-8-17-27(23)24)29(25-13-3-1-4-14-25)18-20-30(21-19-29)35(32,33)26-15-5-2-6-16-26/h1-17H,18-22H2
InChIKeyPRKZHRFLSSXQRA-UHFFFAOYSA-N
XLogP5.31
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.61
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze naphthalen-1-ylmethyl 1-(benzenesulfonyl)-4-phenylpiperidine-4-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 naphthalen-1-ylmethyl 1-(benzenesulfonyl)-4-phenylpiperidine-4-carboxylate?
The IUPAC name of naphthalen-1-ylmethyl 1-(benzenesulfonyl)-4-phenylpiperidine-4-carboxylate (CID 4838311) is naphthalen-1-ylmethyl 1-(benzenesulfonyl)-4-phenylpiperidine-4-carboxylate.
What is the SMILES notation for naphthalen-1-ylmethyl 1-(benzenesulfonyl)-4-phenylpiperidine-4-carboxylate?
The canonical SMILES for naphthalen-1-ylmethyl 1-(benzenesulfonyl)-4-phenylpiperidine-4-carboxylate is O=C(OCc1cccc2ccccc12)C1(c2ccccc2)CCN(S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of naphthalen-1-ylmethyl 1-(benzenesulfonyl)-4-phenylpiperidine-4-carboxylate?
The InChIKey is PRKZHRFLSSXQRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27NO4S/c31-28(34-22-24-12-9-11-23-10-7-8-17-27(23)24)29(25-13-3-1-4-14-25)18-20-30(21-19-29)35(32,33)26-15-5-2-6-16-26/h1-17H,18-22H2.
What are the key properties of naphthalen-1-ylmethyl 1-(benzenesulfonyl)-4-phenylpiperidine-4-carboxylate?
naphthalen-1-ylmethyl 1-(benzenesulfonyl)-4-phenylpiperidine-4-carboxylate has a molecular weight of 485.61 g/mol, XLogP of 5.31, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for naphthalen-1-ylmethyl 1-(benzenesulfonyl)-4-phenylpiperidine-4-carboxylate is sourced from PubChem (CID 4838311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).