N-(1,3-benzodioxol-5-ylmethyl)-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide

C18H20N2O5S2 — CID 5308455

IUPACN-(1,3-benzodioxol-5-ylmethyl)-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)C1CCCN(S(=O)(=O)c2cccs2)C1
InChIInChI=1S/C18H20N2O5S2/c21-18(19-10-13-5-6-15-16(9-13)25-12-24-15)14-3-1-7-20(11-14)27(22,23)17-4-2-8-26-17/h2,4-6,8-9,14H,1,3,7,10-12H2,(H,19,21)
InChIKeyZRLFQRSPCBEDNX-UHFFFAOYSA-N
MW408.50 g/mol
LogP2.19
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylmethyl)-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide (PubChem CID 5308455) has the molecular formula C18H20N2O5S2 and a molecular weight of 408.50 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
PubChem CID5308455
Molecular FormulaC18H20N2O5S2
Molecular Weight408.50 g/mol
Exact Mass408.08
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)C1CCCN(S(=O)(=O)c2cccs2)C1
InChIInChI=1S/C18H20N2O5S2/c21-18(19-10-13-5-6-15-16(9-13)25-12-24-15)14-3-1-7-20(11-14)27(22,23)17-4-2-8-26-17/h2,4-6,8-9,14H,1,3,7,10-12H2,(H,19,21)
InChIKeyZRLFQRSPCBEDNX-UHFFFAOYSA-N
XLogP2.19
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-[1,3-benzodioxol-5-ylmethyl-(4-methoxyphenyl)sulfonylamino]-N-hydroxy-3-thiophen-2-ylpropanamide
CID 44274134
N-Benzo[1,3]dioxol-5-ylmethyl-3-thiophen-2-yl-acrylamide
CID 784454
N-(1,3-benzodioxol-5-ylmethyl)-4-{[(phenylsulfonyl)amino]methyl}cyclohexanecarboxamide
CID 3243047
N-piperonyl-1-(2-thienylsulfonyl)isonipecotamide
CID 1190420
N-(1,3-benzodioxol-5-ylmethyl)-3-[(5-bromothien-2-yl)sulfonyl]propanamide
CID 3238246
N-(1,3-benzodioxol-4-ylmethyl)-N-[2-[4-(prop-2-ynylsulfamoyl)phenyl]ethyl]-2-thiophen-3-ylacetamide
CID 156033769
1-(Benzo[1,3]dioxole-5-sulfonyl)-piperidine-3-carboxylic acid (thiophen-2-ylmethyl)-amide
CID 645355
N-(1,3-benzodioxol-5-ylmethyl)-2-(benzylsulfonyl)acetamide
CID 978300
N-[(3,4-dimethoxyphenyl)methyl]-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)acetamide
CID 2397966
N-(1,3-benzodioxol-5-ylmethyl)-4,6-dihydrothieno[3,4-b]thiophene-2-carboxamide 5,5-dioxide
CID 3236656
N-[(2H-1,3-Benzodioxol-5-YL)methyl]-2-(N-methyl5-bromothiophene-2-sulfonamido)acetamide
CID 3237737
N-(1,3-benzodioxol-5-ylmethyl)-1-(ethylsulfonyl)piperidine-4-carboxamide
CID 4072852

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide (CID 5308455) is N-(1,3-benzodioxol-5-ylmethyl)-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide is O=C(NCc1ccc2c(c1)OCO2)C1CCCN(S(=O)(=O)c2cccs2)C1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide?
The InChIKey is ZRLFQRSPCBEDNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O5S2/c21-18(19-10-13-5-6-15-16(9-13)25-12-24-15)14-3-1-7-20(11-14)27(22,23)17-4-2-8-26-17/h2,4-6,8-9,14H,1,3,7,10-12H2,(H,19,21).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide has a molecular weight of 408.50 g/mol, XLogP of 2.19, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 5308455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).