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

C18H18BrNO5S — CID 3237348

IUPACN-(1,3-benzodioxol-5-yl)-3-(4-bromophenyl)sulfonyl-N-ethylpropanamide
SMILESCCN(C(=O)CCS(=O)(=O)c1ccc(Br)cc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C18H18BrNO5S/c1-2-20(14-5-8-16-17(11-14)25-12-24-16)18(21)9-10-26(22,23)15-6-3-13(19)4-7-15/h3-8,11H,2,9-10,12H2,1H3
InChIKeyPVTFPSAGYNQKKP-UHFFFAOYSA-N
MW440.32 g/mol
LogP3.39
Rot. Bonds6

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

N-(1,3-benzodioxol-5-yl)-3-(4-bromophenyl)sulfonyl-N-ethylpropanamide (PubChem CID 3237348) has the molecular formula C18H18BrNO5S and a molecular weight of 440.32 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-3-(4-bromophenyl)sulfonyl-N-ethylpropanamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-3-(4-bromophenyl)sulfonyl-N-ethylpropanamide
PubChem CID3237348
Molecular FormulaC18H18BrNO5S
Molecular Weight440.32 g/mol
Exact Mass439.01
IUPAC NameN-(1,3-benzodioxol-5-yl)-3-(4-bromophenyl)sulfonyl-N-ethylpropanamide
SMILESCCN(C(=O)CCS(=O)(=O)c1ccc(Br)cc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C18H18BrNO5S/c1-2-20(14-5-8-16-17(11-14)25-12-24-16)18(21)9-10-26(22,23)15-6-3-13(19)4-7-15/h3-8,11H,2,9-10,12H2,1H3
InChIKeyPVTFPSAGYNQKKP-UHFFFAOYSA-N
XLogP3.39
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.32
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-3-(4-bromophenyl)sulfonyl-N-ethylpropanamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-3-(4-bromophenyl)sulfonyl-N-ethylpropanamide (CID 3237348) is N-(1,3-benzodioxol-5-yl)-3-(4-bromophenyl)sulfonyl-N-ethylpropanamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-3-(4-bromophenyl)sulfonyl-N-ethylpropanamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-3-(4-bromophenyl)sulfonyl-N-ethylpropanamide is CCN(C(=O)CCS(=O)(=O)c1ccc(Br)cc1)c1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-3-(4-bromophenyl)sulfonyl-N-ethylpropanamide?
The InChIKey is PVTFPSAGYNQKKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrNO5S/c1-2-20(14-5-8-16-17(11-14)25-12-24-16)18(21)9-10-26(22,23)15-6-3-13(19)4-7-15/h3-8,11H,2,9-10,12H2,1H3.
What are the key properties of N-(1,3-benzodioxol-5-yl)-3-(4-bromophenyl)sulfonyl-N-ethylpropanamide?
N-(1,3-benzodioxol-5-yl)-3-(4-bromophenyl)sulfonyl-N-ethylpropanamide has a molecular weight of 440.32 g/mol, XLogP of 3.39, 6 rotatable bonds, 0 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)sulfonyl-N-ethylpropanamide is sourced from PubChem (CID 3237348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).