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

C28H38N2O4S — CID 100731205

IUPACN-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]-1-(3-phenylpropylsulfonyl)piperidine-4-carboxamide
SMILESCCC1(CC)C[C@H](NC(=O)C2CCN(S(=O)(=O)CCCc3ccccc3)CC2)c2ccccc2O1
InChIInChI=1S/C28H38N2O4S/c1-3-28(4-2)21-25(24-14-8-9-15-26(24)34-28)29-27(31)23-16-18-30(19-17-23)35(32,33)20-10-13-22-11-6-5-7-12-22/h5-9,11-12,14-15,23,25H,3-4,10,13,16-21H2,1-2H3,(H,29,31)/t25-/m0/s1
InChIKeyLSVPLBIIYYPJIT-VWLOTQADSA-N
MW498.69 g/mol
LogP4.86
Rot. Bonds9

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

N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]-1-(3-phenylpropylsulfonyl)piperidine-4-carboxamide (PubChem CID 100731205) has the molecular formula C28H38N2O4S and a molecular weight of 498.69 g/mol. Its IUPAC name is N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]-1-(3-phenylpropylsulfonyl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]-1-(3-phenylpropylsulfonyl)piperidine-4-carboxamide
PubChem CID100731205
Molecular FormulaC28H38N2O4S
Molecular Weight498.69 g/mol
Exact Mass498.26
IUPAC NameN-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]-1-(3-phenylpropylsulfonyl)piperidine-4-carboxamide
SMILESCCC1(CC)C[C@H](NC(=O)C2CCN(S(=O)(=O)CCCc3ccccc3)CC2)c2ccccc2O1
InChIInChI=1S/C28H38N2O4S/c1-3-28(4-2)21-25(24-14-8-9-15-26(24)34-28)29-27(31)23-16-18-30(19-17-23)35(32,33)20-10-13-22-11-6-5-7-12-22/h5-9,11-12,14-15,23,25H,3-4,10,13,16-21H2,1-2H3,(H,29,31)/t25-/m0/s1
InChIKeyLSVPLBIIYYPJIT-VWLOTQADSA-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

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Related Compounds

(3S)-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
CID 125052234
(3S)-N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
CID 125052232
N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-1-[(4-methylphenyl)methylsulfonyl]piperidine-4-carboxamide
CID 100717605
1-[(4-bromophenyl)methylsulfonyl]-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]piperidine-4-carboxamide
CID 100723976
N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]cyclopropanecarboxamide
CID 100609810
N-(2,2-diethyl-3,4-dihydrochromen-4-yl)cyclohexanecarboxamide
CID 133256868
1-[(4-chlorophenyl)methyl]-N-(2,2-diethyl-3,4-dihydrochromen-4-yl)piperidine-4-carboxamide
CID 133187450
(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
2-benzylsulfanyl-N-(2,2-diethyl-3,4-dihydrochromen-4-yl)acetamide
CID 133235655
N-(2-ethylsulfanylphenyl)-1-(3-phenylpropylsulfonyl)piperidine-4-carboxamide
CID 28570527
N-(2,2-diethyl-3,4-dihydrochromen-4-yl)propanamide
CID 133160348

Frequently Asked Questions

What is the IUPAC name of N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]-1-(3-phenylpropylsulfonyl)piperidine-4-carboxamide?
The IUPAC name of N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]-1-(3-phenylpropylsulfonyl)piperidine-4-carboxamide (CID 100731205) is N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]-1-(3-phenylpropylsulfonyl)piperidine-4-carboxamide.
What is the SMILES notation for N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]-1-(3-phenylpropylsulfonyl)piperidine-4-carboxamide?
The canonical SMILES for N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]-1-(3-phenylpropylsulfonyl)piperidine-4-carboxamide is CCC1(CC)C[C@H](NC(=O)C2CCN(S(=O)(=O)CCCc3ccccc3)CC2)c2ccccc2O1.
What is the InChIKey of N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]-1-(3-phenylpropylsulfonyl)piperidine-4-carboxamide?
The InChIKey is LSVPLBIIYYPJIT-VWLOTQADSA-N. The full InChI is InChI=1S/C28H38N2O4S/c1-3-28(4-2)21-25(24-14-8-9-15-26(24)34-28)29-27(31)23-16-18-30(19-17-23)35(32,33)20-10-13-22-11-6-5-7-12-22/h5-9,11-12,14-15,23,25H,3-4,10,13,16-21H2,1-2H3,(H,29,31)/t25-/m0/s1.
What are the key properties of N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]-1-(3-phenylpropylsulfonyl)piperidine-4-carboxamide?
N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]-1-(3-phenylpropylsulfonyl)piperidine-4-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 N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]-1-(3-phenylpropylsulfonyl)piperidine-4-carboxamide is sourced from PubChem (CID 100731205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).