(3S)-N,N-dibenzyl-1-(4-methoxy-3-methylphenyl)sulfonylpiperidine-3-carboxamide

C28H32N2O4S — CID 41301972

IUPAC(3S)-N,N-dibenzyl-1-(4-methoxy-3-methylphenyl)sulfonylpiperidine-3-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N(Cc3ccccc3)Cc3ccccc3)C2)cc1C
InChIInChI=1S/C28H32N2O4S/c1-22-18-26(15-16-27(22)34-2)35(32,33)30-17-9-14-25(21-30)28(31)29(19-23-10-5-3-6-11-23)20-24-12-7-4-8-13-24/h3-8,10-13,15-16,18,25H,9,14,17,19-21H2,1-2H3/t25-/m0/s1
InChIKeyBPIUARVXOUWLMG-VWLOTQADSA-N
MW492.64 g/mol
LogP4.63
Rot. Bonds8

About (3S)-N,N-dibenzyl-1-(4-methoxy-3-methylphenyl)sulfonylpiperidine-3-carboxamide

(3S)-N,N-dibenzyl-1-(4-methoxy-3-methylphenyl)sulfonylpiperidine-3-carboxamide (PubChem CID 41301972) has the molecular formula C28H32N2O4S and a molecular weight of 492.64 g/mol. Its IUPAC name is (3S)-N,N-dibenzyl-1-(4-methoxy-3-methylphenyl)sulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N,N-dibenzyl-1-(4-methoxy-3-methylphenyl)sulfonylpiperidine-3-carboxamide
PubChem CID41301972
Molecular FormulaC28H32N2O4S
Molecular Weight492.64 g/mol
Exact Mass492.21
IUPAC Name(3S)-N,N-dibenzyl-1-(4-methoxy-3-methylphenyl)sulfonylpiperidine-3-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N(Cc3ccccc3)Cc3ccccc3)C2)cc1C
InChIInChI=1S/C28H32N2O4S/c1-22-18-26(15-16-27(22)34-2)35(32,33)30-17-9-14-25(21-30)28(31)29(19-23-10-5-3-6-11-23)20-24-12-7-4-8-13-24/h3-8,10-13,15-16,18,25H,9,14,17,19-21H2,1-2H3/t25-/m0/s1
InChIKeyBPIUARVXOUWLMG-VWLOTQADSA-N
XLogP4.63
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.64
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-1-(3,4-dimethoxyphenyl)sulfonyl-N-methylpiperidine-3-carboxamide
CID 6490719
(3R)-1-(4-methoxy-3-methylphenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-N-methylpiperidine-3-carboxamide
CID 100800732
(3R)-N-benzyl-N-ethyl-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 71737579
(3S)-N-benzyl-N-ethyl-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 71737581
[(3R)-1-(4-methoxy-3-methylphenyl)sulfonylpiperidin-3-yl]-(4-methylpiperazin-4-ium-1-yl)methanone
CID 6978140
(3R)-N,N-dibenzyl-1-(2,5-dimethylphenyl)sulfonylpiperidine-3-carboxamide
CID 100780190
1-(4-methoxy-3-methylphenyl)sulfonyl-N-(4-phenylmethoxyphenyl)piperidine-3-carboxamide
CID 2979703
(3R)-1-(4-methoxy-3-methylphenyl)sulfonyl-N-[(2R)-pentan-2-yl]piperidine-3-carboxamide
CID 40628353
ethyl 4-[(3S)-1-(4-methoxy-3-methylphenyl)sulfonylpiperidine-3-carbonyl]piperazine-1-carboxylate
CID 41302627
(3R)-N-benzyl-1-(2-methoxy-5-methylphenyl)sulfonyl-N-methylpiperidine-3-carboxamide
CID 41302820
N-(2-hydroxyethyl)-1-(4-methoxy-3-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 3894563
N-benzyl-1-(4-chlorophenyl)sulfonyl-N-ethylpiperidine-3-carboxamide
CID 18148402

Frequently Asked Questions

What is the IUPAC name of (3S)-N,N-dibenzyl-1-(4-methoxy-3-methylphenyl)sulfonylpiperidine-3-carboxamide?
The IUPAC name of (3S)-N,N-dibenzyl-1-(4-methoxy-3-methylphenyl)sulfonylpiperidine-3-carboxamide (CID 41301972) is (3S)-N,N-dibenzyl-1-(4-methoxy-3-methylphenyl)sulfonylpiperidine-3-carboxamide.
What is the SMILES notation for (3S)-N,N-dibenzyl-1-(4-methoxy-3-methylphenyl)sulfonylpiperidine-3-carboxamide?
The canonical SMILES for (3S)-N,N-dibenzyl-1-(4-methoxy-3-methylphenyl)sulfonylpiperidine-3-carboxamide is COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N(Cc3ccccc3)Cc3ccccc3)C2)cc1C.
What is the InChIKey of (3S)-N,N-dibenzyl-1-(4-methoxy-3-methylphenyl)sulfonylpiperidine-3-carboxamide?
The InChIKey is BPIUARVXOUWLMG-VWLOTQADSA-N. The full InChI is InChI=1S/C28H32N2O4S/c1-22-18-26(15-16-27(22)34-2)35(32,33)30-17-9-14-25(21-30)28(31)29(19-23-10-5-3-6-11-23)20-24-12-7-4-8-13-24/h3-8,10-13,15-16,18,25H,9,14,17,19-21H2,1-2H3/t25-/m0/s1.
What are the key properties of (3S)-N,N-dibenzyl-1-(4-methoxy-3-methylphenyl)sulfonylpiperidine-3-carboxamide?
(3S)-N,N-dibenzyl-1-(4-methoxy-3-methylphenyl)sulfonylpiperidine-3-carboxamide has a molecular weight of 492.64 g/mol, XLogP of 4.63, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N,N-dibenzyl-1-(4-methoxy-3-methylphenyl)sulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 41301972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).