(3S)-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide

C28H38N2O4S — CID 125052234

IUPAC(3S)-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
SMILESCCC1(CC)C[C@H](NC(=O)[C@H]2CCCN(S(=O)(=O)CCCc3ccccc3)C2)c2ccccc2O1
InChIInChI=1S/C28H38N2O4S/c1-3-28(4-2)20-25(24-16-8-9-17-26(24)34-28)29-27(31)23-15-10-18-30(21-23)35(32,33)19-11-14-22-12-6-5-7-13-22/h5-9,12-13,16-17,23,25H,3-4,10-11,14-15,18-21H2,1-2H3,(H,29,31)/t23-,25-/m0/s1
InChIKeyFOKKDJZKADJCNS-ZCYQVOJMSA-N
MW498.69 g/mol
LogP4.86
Rot. Bonds9

About (3S)-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide

(3S)-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide (PubChem CID 125052234) has the molecular formula C28H38N2O4S and a molecular weight of 498.69 g/mol. Its IUPAC name is (3S)-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
PubChem CID125052234
Molecular FormulaC28H38N2O4S
Molecular Weight498.69 g/mol
Exact Mass498.26
IUPAC Name(3S)-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
SMILESCCC1(CC)C[C@H](NC(=O)[C@H]2CCCN(S(=O)(=O)CCCc3ccccc3)C2)c2ccccc2O1
InChIInChI=1S/C28H38N2O4S/c1-3-28(4-2)20-25(24-16-8-9-17-26(24)34-28)29-27(31)23-15-10-18-30(21-23)35(32,33)19-11-14-22-12-6-5-7-13-22/h5-9,12-13,16-17,23,25H,3-4,10-11,14-15,18-21H2,1-2H3,(H,29,31)/t23-,25-/m0/s1
InChIKeyFOKKDJZKADJCNS-ZCYQVOJMSA-N
XLogP4.86
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.69
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3S)-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide with MolForge

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Related Compounds

(3S)-N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
CID 125052232
N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]-1-(3-phenylpropylsulfonyl)piperidine-4-carboxamide
CID 100731205
(3R)-N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 100668303
(3R)-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 100668316
(3R)-N-[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-1-ethylsulfonylpiperidine-3-carboxamide
CID 125042763
N-(2,2-diethyl-3,4-dihydrochromen-4-yl)cyclohexanecarboxamide
CID 133256868
(3S)-N-butyl-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
CID 30382241
N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]cyclopropanecarboxamide
CID 100609810
N-(2-phenylethyl)-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
CID 43876653
(3S)-1-[(2-chlorophenyl)methyl]-N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]piperidine-3-carboxamide
CID 125064652
N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-1-[(4-methylphenyl)methylsulfonyl]piperidine-4-carboxamide
CID 100717605
(3S)-N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
CID 125042158

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide?
The IUPAC name of (3S)-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide (CID 125052234) is (3S)-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide?
The canonical SMILES for (3S)-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide is CCC1(CC)C[C@H](NC(=O)[C@H]2CCCN(S(=O)(=O)CCCc3ccccc3)C2)c2ccccc2O1.
What is the InChIKey of (3S)-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide?
The InChIKey is FOKKDJZKADJCNS-ZCYQVOJMSA-N. The full InChI is InChI=1S/C28H38N2O4S/c1-3-28(4-2)20-25(24-16-8-9-17-26(24)34-28)29-27(31)23-15-10-18-30(21-23)35(32,33)19-11-14-22-12-6-5-7-13-22/h5-9,12-13,16-17,23,25H,3-4,10-11,14-15,18-21H2,1-2H3,(H,29,31)/t23-,25-/m0/s1.
What are the key properties of (3S)-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide?
(3S)-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide has a molecular weight of 498.69 g/mol, XLogP of 4.86, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide is sourced from PubChem (CID 125052234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).