N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(4-chlorophenyl)sulfonylpropanamide

C18H18ClNO5S — CID 42896436

IUPACN-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(4-chlorophenyl)sulfonylpropanamide
SMILESCC(NC(=O)CCS(=O)(=O)c1ccc(Cl)cc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C18H18ClNO5S/c1-12(13-2-7-16-17(10-13)25-11-24-16)20-18(21)8-9-26(22,23)15-5-3-14(19)4-6-15/h2-7,10,12H,8-9,11H2,1H3,(H,20,21)
InChIKeySZFFENMUPQOVNT-UHFFFAOYSA-N
MW395.86 g/mol
LogP3.11
Rot. Bonds6

About N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(4-chlorophenyl)sulfonylpropanamide

N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(4-chlorophenyl)sulfonylpropanamide (PubChem CID 42896436) has the molecular formula C18H18ClNO5S and a molecular weight of 395.86 g/mol. Its IUPAC name is N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(4-chlorophenyl)sulfonylpropanamide.

Molecular Properties

Compound NameN-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(4-chlorophenyl)sulfonylpropanamide
PubChem CID42896436
Molecular FormulaC18H18ClNO5S
Molecular Weight395.86 g/mol
Exact Mass395.06
IUPAC NameN-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(4-chlorophenyl)sulfonylpropanamide
SMILESCC(NC(=O)CCS(=O)(=O)c1ccc(Cl)cc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C18H18ClNO5S/c1-12(13-2-7-16-17(10-13)25-11-24-16)20-18(21)8-9-26(22,23)15-5-3-14(19)4-6-15/h2-7,10,12H,8-9,11H2,1H3,(H,20,21)
InChIKeySZFFENMUPQOVNT-UHFFFAOYSA-N
XLogP3.11
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.86
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-4-(4-chlorophenyl)-4-oxobutanamide
CID 35079496
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-(4-chlorophenyl)sulfanylacetamide
CID 16540605
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-chloroacetamide
CID 3554698
[2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate
CID 7133453
6-amino-N-[1-(1,3-benzodioxol-5-yl)ethyl]hexanamide
CID 43704415
N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-[(4-tert-butylphenyl)sulfonylamino]propanamide
CID 24610211
5-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-5-oxopentanoic acid
CID 39853266
N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(propan-2-ylamino)propanamide
CID 60853625
(2S)-N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2-(4-chlorophenyl)-3-methylbutanamide
CID 35067201
N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]acetamide
CID 9389918
N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]acetamide
CID 9253836
N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2-methoxyacetamide
CID 35079410

Frequently Asked Questions

What is the IUPAC name of N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(4-chlorophenyl)sulfonylpropanamide?
The IUPAC name of N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(4-chlorophenyl)sulfonylpropanamide (CID 42896436) is N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(4-chlorophenyl)sulfonylpropanamide.
What is the SMILES notation for N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(4-chlorophenyl)sulfonylpropanamide?
The canonical SMILES for N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(4-chlorophenyl)sulfonylpropanamide is CC(NC(=O)CCS(=O)(=O)c1ccc(Cl)cc1)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(4-chlorophenyl)sulfonylpropanamide?
The InChIKey is SZFFENMUPQOVNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNO5S/c1-12(13-2-7-16-17(10-13)25-11-24-16)20-18(21)8-9-26(22,23)15-5-3-14(19)4-6-15/h2-7,10,12H,8-9,11H2,1H3,(H,20,21).
What are the key properties of N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(4-chlorophenyl)sulfonylpropanamide?
N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(4-chlorophenyl)sulfonylpropanamide has a molecular weight of 395.86 g/mol, XLogP of 3.11, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(4-chlorophenyl)sulfonylpropanamide is sourced from PubChem (CID 42896436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).