(3S)-N-(2,4-dimethoxyphenyl)-1-[(2-methylphenyl)methylsulfonyl]piperidine-3-carboxamide

C22H28N2O5S — CID 92641443

IUPAC(3S)-N-(2,4-dimethoxyphenyl)-1-[(2-methylphenyl)methylsulfonyl]piperidine-3-carboxamide
SMILESCOc1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)Cc3ccccc3C)C2)c(OC)c1
InChIInChI=1S/C22H28N2O5S/c1-16-7-4-5-8-18(16)15-30(26,27)24-12-6-9-17(14-24)22(25)23-20-11-10-19(28-2)13-21(20)29-3/h4-5,7-8,10-11,13,17H,6,9,12,14-15H2,1-3H3,(H,23,25)/t17-/m0/s1
InChIKeyUCFKSMGLHOXAIG-KRWDZBQOSA-N
MW432.54 g/mol
LogP3.19
Rot. Bonds7

About (3S)-N-(2,4-dimethoxyphenyl)-1-[(2-methylphenyl)methylsulfonyl]piperidine-3-carboxamide

(3S)-N-(2,4-dimethoxyphenyl)-1-[(2-methylphenyl)methylsulfonyl]piperidine-3-carboxamide (PubChem CID 92641443) has the molecular formula C22H28N2O5S and a molecular weight of 432.54 g/mol. Its IUPAC name is (3S)-N-(2,4-dimethoxyphenyl)-1-[(2-methylphenyl)methylsulfonyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(2,4-dimethoxyphenyl)-1-[(2-methylphenyl)methylsulfonyl]piperidine-3-carboxamide
PubChem CID92641443
Molecular FormulaC22H28N2O5S
Molecular Weight432.54 g/mol
Exact Mass432.17
IUPAC Name(3S)-N-(2,4-dimethoxyphenyl)-1-[(2-methylphenyl)methylsulfonyl]piperidine-3-carboxamide
SMILESCOc1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)Cc3ccccc3C)C2)c(OC)c1
InChIInChI=1S/C22H28N2O5S/c1-16-7-4-5-8-18(16)15-30(26,27)24-12-6-9-17(14-24)22(25)23-20-11-10-19(28-2)13-21(20)29-3/h4-5,7-8,10-11,13,17H,6,9,12,14-15H2,1-3H3,(H,23,25)/t17-/m0/s1
InChIKeyUCFKSMGLHOXAIG-KRWDZBQOSA-N
XLogP3.19
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.54
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-1-[(2-chlorophenyl)methylsulfonyl]-N-(2,5-dimethoxyphenyl)piperidine-3-carboxamide
CID 92641571
(3R)-N-(2,4-dimethylphenyl)-1-[(2-methylphenyl)methylsulfonyl]piperidine-3-carboxamide
CID 92641406
N-(2,4-dimethylphenyl)-1-[(2-methylphenyl)methylsulfonyl]piperidine-3-carboxamide
CID 50808701
(3R)-1-[(4-chlorophenyl)methylsulfonyl]-N-(2,4-dimethoxyphenyl)piperidine-3-carboxamide
CID 92641921
N-(2,4-dimethoxyphenyl)-1-(2-methoxyethylsulfonyl)piperidine-3-carboxamide
CID 110335934
(3S)-1-(benzenesulfonyl)-N-(2,4-dimethoxyphenyl)piperidine-3-carboxamide
CID 7379045
(3R)-N-(5-chloro-2-methylphenyl)-1-[(2-methylphenyl)methylsulfonyl]piperidine-3-carboxamide
CID 92641466
(3S)-N-(5-chloro-2-phenoxyphenyl)-1-[(2-methylphenyl)methylsulfonyl]piperidine-3-carboxamide
CID 92641505
(3S)-N-(3,5-dimethylphenyl)-1-[(2-methylphenyl)methylsulfonyl]piperidine-3-carboxamide
CID 92641413
1-[(2-methylphenyl)methylsulfonyl]-N-(2,4,6-trimethylphenyl)piperidine-3-carboxamide
CID 66485434
N-(4-ethoxyphenyl)-1-[(2-methylphenyl)methylsulfonyl]piperidine-3-carboxamide
CID 50808871
(3S)-N-(4-methylphenyl)-1-[(2-methylphenyl)methylsulfonyl]piperidine-3-carboxamide
CID 92641405

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(2,4-dimethoxyphenyl)-1-[(2-methylphenyl)methylsulfonyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-N-(2,4-dimethoxyphenyl)-1-[(2-methylphenyl)methylsulfonyl]piperidine-3-carboxamide (CID 92641443) is (3S)-N-(2,4-dimethoxyphenyl)-1-[(2-methylphenyl)methylsulfonyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-(2,4-dimethoxyphenyl)-1-[(2-methylphenyl)methylsulfonyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-N-(2,4-dimethoxyphenyl)-1-[(2-methylphenyl)methylsulfonyl]piperidine-3-carboxamide is COc1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)Cc3ccccc3C)C2)c(OC)c1.
What is the InChIKey of (3S)-N-(2,4-dimethoxyphenyl)-1-[(2-methylphenyl)methylsulfonyl]piperidine-3-carboxamide?
The InChIKey is UCFKSMGLHOXAIG-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H28N2O5S/c1-16-7-4-5-8-18(16)15-30(26,27)24-12-6-9-17(14-24)22(25)23-20-11-10-19(28-2)13-21(20)29-3/h4-5,7-8,10-11,13,17H,6,9,12,14-15H2,1-3H3,(H,23,25)/t17-/m0/s1.
What are the key properties of (3S)-N-(2,4-dimethoxyphenyl)-1-[(2-methylphenyl)methylsulfonyl]piperidine-3-carboxamide?
(3S)-N-(2,4-dimethoxyphenyl)-1-[(2-methylphenyl)methylsulfonyl]piperidine-3-carboxamide has a molecular weight of 432.54 g/mol, XLogP of 3.19, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(2,4-dimethoxyphenyl)-1-[(2-methylphenyl)methylsulfonyl]piperidine-3-carboxamide is sourced from PubChem (CID 92641443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).