1-(2-phenylsulfanylacetyl)piperidine-3-sulfonamide

C13H18N2O3S2 — CID 79001409

IUPAC1-(2-phenylsulfanylacetyl)piperidine-3-sulfonamide
SMILESNS(=O)(=O)C1CCCN(C(=O)CSc2ccccc2)C1
InChIInChI=1S/C13H18N2O3S2/c14-20(17,18)12-7-4-8-15(9-12)13(16)10-19-11-5-2-1-3-6-11/h1-3,5-6,12H,4,7-10H2,(H2,14,17,18)
InChIKeyHXMLBZDISYXNTP-UHFFFAOYSA-N
MW314.43 g/mol
LogP1.06
Rot. Bonds4

About 1-(2-phenylsulfanylacetyl)piperidine-3-sulfonamide

1-(2-phenylsulfanylacetyl)piperidine-3-sulfonamide (PubChem CID 79001409) has the molecular formula C13H18N2O3S2 and a molecular weight of 314.43 g/mol. Its IUPAC name is 1-(2-phenylsulfanylacetyl)piperidine-3-sulfonamide.

Molecular Properties

Compound Name1-(2-phenylsulfanylacetyl)piperidine-3-sulfonamide
PubChem CID79001409
Molecular FormulaC13H18N2O3S2
Molecular Weight314.43 g/mol
Exact Mass314.08
IUPAC Name1-(2-phenylsulfanylacetyl)piperidine-3-sulfonamide
SMILESNS(=O)(=O)C1CCCN(C(=O)CSc2ccccc2)C1
InChIInChI=1S/C13H18N2O3S2/c14-20(17,18)12-7-4-8-15(9-12)13(16)10-19-11-5-2-1-3-6-11/h1-3,5-6,12H,4,7-10H2,(H2,14,17,18)
InChIKeyHXMLBZDISYXNTP-UHFFFAOYSA-N
XLogP1.06
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3S)-3-aminopyrrolidin-1-yl]-2-phenylsulfanylethanone;hydrochloride
CID 119934344
2-phenylsulfanyl-1-(3-propoxypiperidin-1-yl)ethanone
CID 91786439
1-(2-methoxy-2-phenylacetyl)piperidine-3-sulfonamide
CID 62098751
1-[3-(morpholine-4-carbonyl)piperidin-1-yl]-2-phenylsulfanylethanone
CID 75838690
1-[(3S)-3-phenylpiperidin-1-yl]-2-pyridin-4-ylsulfanylethanone
CID 95207742
1-[2-(1-benzothiophen-3-yl)acetyl]piperidine-3-sulfonamide
CID 138995427
1-[1-(2-phenylethyl)cyclopropanecarbonyl]piperidine-3-sulfonamide
CID 138026218
2-phenylsulfanyl-1-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone;2,2,2-trifluoroacetic acid
CID 154885884
1-(3-aminopiperidin-1-yl)-2-(4-chlorophenyl)sulfanylethanone
CID 119379820
2-(3-bromophenyl)sulfanyl-1-[(3R)-3-hydroxypiperidin-1-yl]ethanone
CID 97331088
2-[1-[2-(4-bromophenyl)sulfanylacetyl]piperidin-3-yl]acetic acid
CID 62690236
ethyl (2S)-2-phenyl-2-[(3S)-3-sulfamoylpiperidin-1-yl]acetate
CID 124740002

Frequently Asked Questions

What is the IUPAC name of 1-(2-phenylsulfanylacetyl)piperidine-3-sulfonamide?
The IUPAC name of 1-(2-phenylsulfanylacetyl)piperidine-3-sulfonamide (CID 79001409) is 1-(2-phenylsulfanylacetyl)piperidine-3-sulfonamide.
What is the SMILES notation for 1-(2-phenylsulfanylacetyl)piperidine-3-sulfonamide?
The canonical SMILES for 1-(2-phenylsulfanylacetyl)piperidine-3-sulfonamide is NS(=O)(=O)C1CCCN(C(=O)CSc2ccccc2)C1.
What is the InChIKey of 1-(2-phenylsulfanylacetyl)piperidine-3-sulfonamide?
The InChIKey is HXMLBZDISYXNTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3S2/c14-20(17,18)12-7-4-8-15(9-12)13(16)10-19-11-5-2-1-3-6-11/h1-3,5-6,12H,4,7-10H2,(H2,14,17,18).
What are the key properties of 1-(2-phenylsulfanylacetyl)piperidine-3-sulfonamide?
1-(2-phenylsulfanylacetyl)piperidine-3-sulfonamide has a molecular weight of 314.43 g/mol, XLogP of 1.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-phenylsulfanylacetyl)piperidine-3-sulfonamide is sourced from PubChem (CID 79001409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).