N-(1,3-benzodioxol-5-yl)-3-(4-bromophenyl)sulfonylpropanamide

C16H14BrNO5S — CID 4104620

IUPACN-(1,3-benzodioxol-5-yl)-3-(4-bromophenyl)sulfonylpropanamide
SMILESO=C(CCS(=O)(=O)c1ccc(Br)cc1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C16H14BrNO5S/c17-11-1-4-13(5-2-11)24(20,21)8-7-16(19)18-12-3-6-14-15(9-12)23-10-22-14/h1-6,9H,7-8,10H2,(H,18,19)
InChIKeyVGMGTEGKISADOP-UHFFFAOYSA-N
MW412.26 g/mol
LogP2.98
Rot. Bonds5

About N-(1,3-benzodioxol-5-yl)-3-(4-bromophenyl)sulfonylpropanamide

N-(1,3-benzodioxol-5-yl)-3-(4-bromophenyl)sulfonylpropanamide (PubChem CID 4104620) has the molecular formula C16H14BrNO5S and a molecular weight of 412.26 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-3-(4-bromophenyl)sulfonylpropanamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-3-(4-bromophenyl)sulfonylpropanamide
PubChem CID4104620
Molecular FormulaC16H14BrNO5S
Molecular Weight412.26 g/mol
Exact Mass410.98
IUPAC NameN-(1,3-benzodioxol-5-yl)-3-(4-bromophenyl)sulfonylpropanamide
SMILESO=C(CCS(=O)(=O)c1ccc(Br)cc1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C16H14BrNO5S/c17-11-1-4-13(5-2-11)24(20,21)8-7-16(19)18-12-3-6-14-15(9-12)23-10-22-14/h1-6,9H,7-8,10H2,(H,18,19)
InChIKeyVGMGTEGKISADOP-UHFFFAOYSA-N
XLogP2.98
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.26
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-benzodioxol-5-yl)-2-benzylsulfonylacetamide
CID 970896
N-1,3-benzodioxol-5-yl-3-[(4-bromophenyl)sulfonyl]-N-ethylpropanamide
CID 3237348
N-(1,3-benzodioxol-5-yl)-2-phenylsulfanylacetamide
CID 817626
2-[(2-aminophenyl)sulfanyl]-N-(1,3-benzodioxol-5-yl)acetamide
CID 859487
N-(1,3-benzodioxol-5-yl)-2-(2-fluorophenyl)sulfanylacetamide
CID 2591799
2-[(4-bromophenyl)sulfonyl]-N-(4-methoxyphenyl)acetamide
CID 1486385
N-(1,3-benzodioxol-5-yl)-3-(4-methylphenyl)sulfonylpropanamide
CID 759097
N~2~-1,3-benzodioxol-5-yl-N~2~-(methylsulfonyl)-N~1~-[2-(phenylthio)ethyl]glycinamide
CID 2230326
N-(1,3-benzodioxol-5-yl)-3-(phenylsulfonyl)propanamide
CID 3163467
N-1,3-benzodioxol-5-yl-2-{4-[(4-bromophenyl)sulfonyl]piperazin-1-yl}acetamide
CID 3245986
3-[(4-bromophenyl)sulfonyl]-N-(3-methoxyphenyl)propanamide
CID 3456806
N-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonylcyclopropane-1-carboxamide
CID 5309584

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-3-(4-bromophenyl)sulfonylpropanamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-3-(4-bromophenyl)sulfonylpropanamide (CID 4104620) is N-(1,3-benzodioxol-5-yl)-3-(4-bromophenyl)sulfonylpropanamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-3-(4-bromophenyl)sulfonylpropanamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-3-(4-bromophenyl)sulfonylpropanamide is O=C(CCS(=O)(=O)c1ccc(Br)cc1)Nc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-3-(4-bromophenyl)sulfonylpropanamide?
The InChIKey is VGMGTEGKISADOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrNO5S/c17-11-1-4-13(5-2-11)24(20,21)8-7-16(19)18-12-3-6-14-15(9-12)23-10-22-14/h1-6,9H,7-8,10H2,(H,18,19).
What are the key properties of N-(1,3-benzodioxol-5-yl)-3-(4-bromophenyl)sulfonylpropanamide?
N-(1,3-benzodioxol-5-yl)-3-(4-bromophenyl)sulfonylpropanamide has a molecular weight of 412.26 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-3-(4-bromophenyl)sulfonylpropanamide is sourced from PubChem (CID 4104620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).