N-(1,3-benzodioxol-5-ylmethyl)-1-(5-bromothiophen-2-yl)sulfonylpiperidine-4-carboxamide

C18H19BrN2O5S2 — CID 3245751

IUPACN-(1,3-benzodioxol-5-ylmethyl)-1-(5-bromothiophen-2-yl)sulfonylpiperidine-4-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)C1CCN(S(=O)(=O)c2ccc(Br)s2)CC1
InChIInChI=1S/C18H19BrN2O5S2/c19-16-3-4-17(27-16)28(23,24)21-7-5-13(6-8-21)18(22)20-10-12-1-2-14-15(9-12)26-11-25-14/h1-4,9,13H,5-8,10-11H2,(H,20,22)
InChIKeyWPQYUGBEHVLXTR-UHFFFAOYSA-N
MW487.40 g/mol
LogP2.96
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylmethyl)-1-(5-bromothiophen-2-yl)sulfonylpiperidine-4-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-1-(5-bromothiophen-2-yl)sulfonylpiperidine-4-carboxamide (PubChem CID 3245751) has the molecular formula C18H19BrN2O5S2 and a molecular weight of 487.40 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-1-(5-bromothiophen-2-yl)sulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-1-(5-bromothiophen-2-yl)sulfonylpiperidine-4-carboxamide
PubChem CID3245751
Molecular FormulaC18H19BrN2O5S2
Molecular Weight487.40 g/mol
Exact Mass485.99
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-1-(5-bromothiophen-2-yl)sulfonylpiperidine-4-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)C1CCN(S(=O)(=O)c2ccc(Br)s2)CC1
InChIInChI=1S/C18H19BrN2O5S2/c19-16-3-4-17(27-16)28(23,24)21-7-5-13(6-8-21)18(22)20-10-12-1-2-14-15(9-12)26-11-25-14/h1-4,9,13H,5-8,10-11H2,(H,20,22)
InChIKeyWPQYUGBEHVLXTR-UHFFFAOYSA-N
XLogP2.96
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.40
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1-(5-bromothiophen-2-yl)sulfonylpiperidine-4-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1-(5-bromothiophen-2-yl)sulfonylpiperidine-4-carboxamide (CID 3245751) is N-(1,3-benzodioxol-5-ylmethyl)-1-(5-bromothiophen-2-yl)sulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-1-(5-bromothiophen-2-yl)sulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-1-(5-bromothiophen-2-yl)sulfonylpiperidine-4-carboxamide is O=C(NCc1ccc2c(c1)OCO2)C1CCN(S(=O)(=O)c2ccc(Br)s2)CC1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-1-(5-bromothiophen-2-yl)sulfonylpiperidine-4-carboxamide?
The InChIKey is WPQYUGBEHVLXTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrN2O5S2/c19-16-3-4-17(27-16)28(23,24)21-7-5-13(6-8-21)18(22)20-10-12-1-2-14-15(9-12)26-11-25-14/h1-4,9,13H,5-8,10-11H2,(H,20,22).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-1-(5-bromothiophen-2-yl)sulfonylpiperidine-4-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-1-(5-bromothiophen-2-yl)sulfonylpiperidine-4-carboxamide has a molecular weight of 487.40 g/mol, XLogP of 2.96, 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-(5-bromothiophen-2-yl)sulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 3245751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).