N-(1,3-benzodioxol-5-ylmethyl)-3-(5-bromothiophen-2-yl)sulfonylpropanamide

C15H14BrNO5S2 — CID 3238246

IUPACN-(1,3-benzodioxol-5-ylmethyl)-3-(5-bromothiophen-2-yl)sulfonylpropanamide
SMILESO=C(CCS(=O)(=O)c1ccc(Br)s1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C15H14BrNO5S2/c16-13-3-4-15(23-13)24(19,20)6-5-14(18)17-8-10-1-2-11-12(7-10)22-9-21-11/h1-4,7H,5-6,8-9H2,(H,17,18)
InChIKeyZDKNFUDGVYFINW-UHFFFAOYSA-N
MW432.32 g/mol
LogP2.72
Rot. Bonds6

About N-(1,3-benzodioxol-5-ylmethyl)-3-(5-bromothiophen-2-yl)sulfonylpropanamide

N-(1,3-benzodioxol-5-ylmethyl)-3-(5-bromothiophen-2-yl)sulfonylpropanamide (PubChem CID 3238246) has the molecular formula C15H14BrNO5S2 and a molecular weight of 432.32 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-3-(5-bromothiophen-2-yl)sulfonylpropanamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-3-(5-bromothiophen-2-yl)sulfonylpropanamide
PubChem CID3238246
Molecular FormulaC15H14BrNO5S2
Molecular Weight432.32 g/mol
Exact Mass430.95
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-3-(5-bromothiophen-2-yl)sulfonylpropanamide
SMILESO=C(CCS(=O)(=O)c1ccc(Br)s1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C15H14BrNO5S2/c16-13-3-4-15(23-13)24(19,20)6-5-14(18)17-8-10-1-2-11-12(7-10)22-9-21-11/h1-4,7H,5-6,8-9H2,(H,17,18)
InChIKeyZDKNFUDGVYFINW-UHFFFAOYSA-N
XLogP2.72
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.32
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-Benzo[1,3]dioxol-5-ylmethyl-3-thiophen-2-yl-acrylamide
CID 784454
N-piperonyl-1-(2-thienylsulfonyl)isonipecotamide
CID 1190420
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-(2-thienyl)acetamide
CID 2970888
1-(1,3-Benzodioxol-5-ylmethyl)-4-[(5-bromothiophen-2-yl)sulfonyl]piperazine
CID 4991000
N-(1,3-benzodioxol-5-ylmethyl)-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 5308455
N-(1,3-benzodioxol-5-ylmethyl)-3-bromo-2-thiophenecarboxamide
CID 2811304
N-(1,3-benzodioxol-5-ylmethyl)-2-(benzylsulfonyl)acetamide
CID 978300
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)-5-bromothiophene-2-carboxamide
CID 1245632
N-(1,3-benzodioxol-5-ylmethyl)thiophene-2-carboxamide
CID 683944
N~1~-(1,3-benzodioxol-5-ylmethyl)-N~2~-[(5-bromothien-2-yl)sulfonyl]glycinamide
CID 3239591

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-(5-bromothiophen-2-yl)sulfonylpropanamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-(5-bromothiophen-2-yl)sulfonylpropanamide (CID 3238246) is N-(1,3-benzodioxol-5-ylmethyl)-3-(5-bromothiophen-2-yl)sulfonylpropanamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-3-(5-bromothiophen-2-yl)sulfonylpropanamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-3-(5-bromothiophen-2-yl)sulfonylpropanamide is O=C(CCS(=O)(=O)c1ccc(Br)s1)NCc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-3-(5-bromothiophen-2-yl)sulfonylpropanamide?
The InChIKey is ZDKNFUDGVYFINW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrNO5S2/c16-13-3-4-15(23-13)24(19,20)6-5-14(18)17-8-10-1-2-11-12(7-10)22-9-21-11/h1-4,7H,5-6,8-9H2,(H,17,18).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-3-(5-bromothiophen-2-yl)sulfonylpropanamide?
N-(1,3-benzodioxol-5-ylmethyl)-3-(5-bromothiophen-2-yl)sulfonylpropanamide has a molecular weight of 432.32 g/mol, XLogP of 2.72, 6 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)-3-(5-bromothiophen-2-yl)sulfonylpropanamide is sourced from PubChem (CID 3238246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).