1-(4-methylsulfanylphenyl)sulfonyl-N-[[(2S)-oxolan-2-yl]methyl]piperidine-4-carboxamide

C18H26N2O4S2 — CID 7445179

IUPAC1-(4-methylsulfanylphenyl)sulfonyl-N-[[(2S)-oxolan-2-yl]methyl]piperidine-4-carboxamide
SMILESCSc1ccc(S(=O)(=O)N2CCC(C(=O)NC[C@@H]3CCCO3)CC2)cc1
InChIInChI=1S/C18H26N2O4S2/c1-25-16-4-6-17(7-5-16)26(22,23)20-10-8-14(9-11-20)18(21)19-13-15-3-2-12-24-15/h4-7,14-15H,2-3,8-13H2,1H3,(H,19,21)/t15-/m0/s1
InChIKeyHTZQOBNQNIKGJB-HNNXBMFYSA-N
MW398.55 g/mol
LogP2.10
Rot. Bonds6

About 1-(4-methylsulfanylphenyl)sulfonyl-N-[[(2S)-oxolan-2-yl]methyl]piperidine-4-carboxamide

1-(4-methylsulfanylphenyl)sulfonyl-N-[[(2S)-oxolan-2-yl]methyl]piperidine-4-carboxamide (PubChem CID 7445179) has the molecular formula C18H26N2O4S2 and a molecular weight of 398.55 g/mol. Its IUPAC name is 1-(4-methylsulfanylphenyl)sulfonyl-N-[[(2S)-oxolan-2-yl]methyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(4-methylsulfanylphenyl)sulfonyl-N-[[(2S)-oxolan-2-yl]methyl]piperidine-4-carboxamide
PubChem CID7445179
Molecular FormulaC18H26N2O4S2
Molecular Weight398.55 g/mol
Exact Mass398.13
IUPAC Name1-(4-methylsulfanylphenyl)sulfonyl-N-[[(2S)-oxolan-2-yl]methyl]piperidine-4-carboxamide
SMILESCSc1ccc(S(=O)(=O)N2CCC(C(=O)NC[C@@H]3CCCO3)CC2)cc1
InChIInChI=1S/C18H26N2O4S2/c1-25-16-4-6-17(7-5-16)26(22,23)20-10-8-14(9-11-20)18(21)19-13-15-3-2-12-24-15/h4-7,14-15H,2-3,8-13H2,1H3,(H,19,21)/t15-/m0/s1
InChIKeyHTZQOBNQNIKGJB-HNNXBMFYSA-N
XLogP2.10
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.55
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-methylsulfanylphenyl)sulfonyl-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide
CID 6473156
N-methyl-1-(4-methylsulfanylphenyl)sulfonylpiperidine-4-carboxamide
CID 53285254
1-(4-methylphenyl)sulfonyl-N-[4-methylsulfanyl-1-oxo-1-(oxolan-2-ylmethylamino)butan-2-yl]piperidine-4-carboxamide
CID 3620956
N-(2-methoxyethyl)-1-(4-methylsulfanylphenyl)sulfonylpiperidine-4-carboxamide
CID 6499036
N-(oxolan-2-ylmethyl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 3483438
N-[[(2S)-oxolan-2-yl]methyl]-1-sulfamoylpiperidine-4-carboxamide
CID 95158485
N-(oxolan-2-ylmethyl)-1-piperidin-1-ylsulfonylpiperidine-4-carboxamide
CID 4131826
N-[(4-chlorophenyl)methyl]-1-(4-methylsulfanylphenyl)sulfonylpiperidine-4-carboxamide
CID 53285506
N-(2,4-dimethylpentan-3-yl)-1-(4-methylsulfanylphenyl)sulfonylpiperidine-4-carboxamide
CID 9180026
N-[[(2S)-oxolan-2-yl]methyl]-1-[(2-oxo-3-propyl-1,3-benzothiazol-6-yl)sulfonyl]piperidine-4-carboxamide
CID 95085367
N-(oxolan-2-ylmethyl)-1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidine-4-carboxamide
CID 46642629
1-(benzenesulfonyl)-N-[2-(oxolan-2-ylmethylcarbamoyl)phenyl]piperidine-4-carboxamide
CID 133167045

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylsulfanylphenyl)sulfonyl-N-[[(2S)-oxolan-2-yl]methyl]piperidine-4-carboxamide?
The IUPAC name of 1-(4-methylsulfanylphenyl)sulfonyl-N-[[(2S)-oxolan-2-yl]methyl]piperidine-4-carboxamide (CID 7445179) is 1-(4-methylsulfanylphenyl)sulfonyl-N-[[(2S)-oxolan-2-yl]methyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-(4-methylsulfanylphenyl)sulfonyl-N-[[(2S)-oxolan-2-yl]methyl]piperidine-4-carboxamide?
The canonical SMILES for 1-(4-methylsulfanylphenyl)sulfonyl-N-[[(2S)-oxolan-2-yl]methyl]piperidine-4-carboxamide is CSc1ccc(S(=O)(=O)N2CCC(C(=O)NC[C@@H]3CCCO3)CC2)cc1.
What is the InChIKey of 1-(4-methylsulfanylphenyl)sulfonyl-N-[[(2S)-oxolan-2-yl]methyl]piperidine-4-carboxamide?
The InChIKey is HTZQOBNQNIKGJB-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H26N2O4S2/c1-25-16-4-6-17(7-5-16)26(22,23)20-10-8-14(9-11-20)18(21)19-13-15-3-2-12-24-15/h4-7,14-15H,2-3,8-13H2,1H3,(H,19,21)/t15-/m0/s1.
What are the key properties of 1-(4-methylsulfanylphenyl)sulfonyl-N-[[(2S)-oxolan-2-yl]methyl]piperidine-4-carboxamide?
1-(4-methylsulfanylphenyl)sulfonyl-N-[[(2S)-oxolan-2-yl]methyl]piperidine-4-carboxamide has a molecular weight of 398.55 g/mol, XLogP of 2.10, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylsulfanylphenyl)sulfonyl-N-[[(2S)-oxolan-2-yl]methyl]piperidine-4-carboxamide is sourced from PubChem (CID 7445179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).