N-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-2-sulfanylbenzamide

C19H22N2O4S2 — CID 108561601

IUPACN-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-2-sulfanylbenzamide
SMILESCOc1ccc(S(=O)(=O)N2CCC(NC(=O)c3ccccc3S)CC2)cc1
InChIInChI=1S/C19H22N2O4S2/c1-25-15-6-8-16(9-7-15)27(23,24)21-12-10-14(11-13-21)20-19(22)17-4-2-3-5-18(17)26/h2-9,14,26H,10-13H2,1H3,(H,20,22)
InChIKeyVPMUFRZRBHCMFH-UHFFFAOYSA-N
MW406.53 g/mol
LogP2.57
Rot. Bonds5

About N-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-2-sulfanylbenzamide

N-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-2-sulfanylbenzamide (PubChem CID 108561601) has the molecular formula C19H22N2O4S2 and a molecular weight of 406.53 g/mol. Its IUPAC name is N-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-2-sulfanylbenzamide.

Molecular Properties

Compound NameN-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-2-sulfanylbenzamide
PubChem CID108561601
Molecular FormulaC19H22N2O4S2
Molecular Weight406.53 g/mol
Exact Mass406.10
IUPAC NameN-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-2-sulfanylbenzamide
SMILESCOc1ccc(S(=O)(=O)N2CCC(NC(=O)c3ccccc3S)CC2)cc1
InChIInChI=1S/C19H22N2O4S2/c1-25-15-6-8-16(9-7-15)27(23,24)21-12-10-14(11-13-21)20-19(22)17-4-2-3-5-18(17)26/h2-9,14,26H,10-13H2,1H3,(H,20,22)
InChIKeyVPMUFRZRBHCMFH-UHFFFAOYSA-N
XLogP2.57
TPSA75.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-2-(tetrazol-1-yl)benzamide
CID 24668840
N-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-4-methylsulfonylbenzamide
CID 41171707
N-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-3-[(2-phenylacetyl)amino]propanamide
CID 24611994
2-methoxy-N-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]acetamide
CID 108562538
N-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-4-methylpentanamide
CID 25465668
1-(2-fluorophenyl)-N-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-2,5-dimethylpyrrole-3-carboxamide
CID 24655315
N-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-2-methylbenzamide
CID 3218791
2-(3,4-dimethylphenoxy)-N-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]acetamide
CID 41171859
N-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-1-phenylcyclobutane-1-carboxamide
CID 24668842
N-[1-(3-methoxybenzoyl)piperidin-4-yl]-2-sulfanylbenzamide
CID 108554674
methyl 1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylate
CID 737721
2-cyclobutyloxy-N-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]benzamide
CID 86970649

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-2-sulfanylbenzamide?
The IUPAC name of N-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-2-sulfanylbenzamide (CID 108561601) is N-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-2-sulfanylbenzamide.
What is the SMILES notation for N-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-2-sulfanylbenzamide?
The canonical SMILES for N-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-2-sulfanylbenzamide is COc1ccc(S(=O)(=O)N2CCC(NC(=O)c3ccccc3S)CC2)cc1.
What is the InChIKey of N-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-2-sulfanylbenzamide?
The InChIKey is VPMUFRZRBHCMFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O4S2/c1-25-15-6-8-16(9-7-15)27(23,24)21-12-10-14(11-13-21)20-19(22)17-4-2-3-5-18(17)26/h2-9,14,26H,10-13H2,1H3,(H,20,22).
What are the key properties of N-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-2-sulfanylbenzamide?
N-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-2-sulfanylbenzamide has a molecular weight of 406.53 g/mol, XLogP of 2.57, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-2-sulfanylbenzamide is sourced from PubChem (CID 108561601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).