N-(1,3-benzodioxol-5-ylmethyl)-2-[benzylsulfonyl(prop-2-enyl)amino]-N-(thiophen-2-ylmethyl)acetamide

C25H26N2O5S2 — CID 3651898

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-[benzylsulfonyl(prop-2-enyl)amino]-N-(thiophen-2-ylmethyl)acetamide
SMILESC=CCN(CC(=O)N(Cc1ccc2c(c1)OCO2)Cc1cccs1)S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C25H26N2O5S2/c1-2-12-27(34(29,30)18-20-7-4-3-5-8-20)17-25(28)26(16-22-9-6-13-33-22)15-21-10-11-23-24(14-21)32-19-31-23/h2-11,13-14H,1,12,15-19H2
InChIKeyQDCLENDDMXLWSG-UHFFFAOYSA-N
MW498.63 g/mol
LogP4.02
Rot. Bonds11

About N-(1,3-benzodioxol-5-ylmethyl)-2-[benzylsulfonyl(prop-2-enyl)amino]-N-(thiophen-2-ylmethyl)acetamide

N-(1,3-benzodioxol-5-ylmethyl)-2-[benzylsulfonyl(prop-2-enyl)amino]-N-(thiophen-2-ylmethyl)acetamide (PubChem CID 3651898) has the molecular formula C25H26N2O5S2 and a molecular weight of 498.63 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[benzylsulfonyl(prop-2-enyl)amino]-N-(thiophen-2-ylmethyl)acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-[benzylsulfonyl(prop-2-enyl)amino]-N-(thiophen-2-ylmethyl)acetamide
PubChem CID3651898
Molecular FormulaC25H26N2O5S2
Molecular Weight498.63 g/mol
Exact Mass498.13
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-[benzylsulfonyl(prop-2-enyl)amino]-N-(thiophen-2-ylmethyl)acetamide
SMILESC=CCN(CC(=O)N(Cc1ccc2c(c1)OCO2)Cc1cccs1)S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C25H26N2O5S2/c1-2-12-27(34(29,30)18-20-7-4-3-5-8-20)17-25(28)26(16-22-9-6-13-33-22)15-21-10-11-23-24(14-21)32-19-31-23/h2-11,13-14H,1,12,15-19H2
InChIKeyQDCLENDDMXLWSG-UHFFFAOYSA-N
XLogP4.02
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.63
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-[methylsulfonyl(prop-2-enyl)amino]-N-(thiophen-2-ylmethyl)acetamide
CID 42776610
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]-N-(thiophen-2-ylmethyl)acetamide
CID 3627767
N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-prop-2-enylpropanamide
CID 4057132
N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-prop-2-enyl-1,3-benzodioxole-5-carboxamide
CID 3334595
N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-prop-2-enylnonanamide
CID 4162261
N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-3-chloro-2,2-dimethyl-N-prop-2-enylpropanamide
CID 3683693
N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-2-(4-methoxyphenyl)-N-prop-2-enylacetamide
CID 42776382
N-(1,3-benzodioxol-5-ylmethyl)-2-[(2-fluorophenyl)carbamoyl-prop-2-enylamino]-N-(thiophen-2-ylmethyl)acetamide
CID 3522054
N-(1,3-benzodioxol-5-ylmethyl)-2-[(2-methylphenyl)carbamoyl-prop-2-enylamino]-N-(thiophen-2-ylmethyl)acetamide
CID 4138677
N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-3,5-dimethoxy-N-prop-2-enylbenzamide
CID 4103001
N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-4-pentyl-N-prop-2-enylbenzamide
CID 4670441
N-(1,3-benzodioxol-5-ylmethyl)-2-[(3,4-difluorophenyl)carbamoyl-prop-2-enylamino]-N-(thiophen-2-ylmethyl)acetamide
CID 4256505

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[benzylsulfonyl(prop-2-enyl)amino]-N-(thiophen-2-ylmethyl)acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[benzylsulfonyl(prop-2-enyl)amino]-N-(thiophen-2-ylmethyl)acetamide (CID 3651898) is N-(1,3-benzodioxol-5-ylmethyl)-2-[benzylsulfonyl(prop-2-enyl)amino]-N-(thiophen-2-ylmethyl)acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[benzylsulfonyl(prop-2-enyl)amino]-N-(thiophen-2-ylmethyl)acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[benzylsulfonyl(prop-2-enyl)amino]-N-(thiophen-2-ylmethyl)acetamide is C=CCN(CC(=O)N(Cc1ccc2c(c1)OCO2)Cc1cccs1)S(=O)(=O)Cc1ccccc1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[benzylsulfonyl(prop-2-enyl)amino]-N-(thiophen-2-ylmethyl)acetamide?
The InChIKey is QDCLENDDMXLWSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O5S2/c1-2-12-27(34(29,30)18-20-7-4-3-5-8-20)17-25(28)26(16-22-9-6-13-33-22)15-21-10-11-23-24(14-21)32-19-31-23/h2-11,13-14H,1,12,15-19H2.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[benzylsulfonyl(prop-2-enyl)amino]-N-(thiophen-2-ylmethyl)acetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-[benzylsulfonyl(prop-2-enyl)amino]-N-(thiophen-2-ylmethyl)acetamide has a molecular weight of 498.63 g/mol, XLogP of 4.02, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-[benzylsulfonyl(prop-2-enyl)amino]-N-(thiophen-2-ylmethyl)acetamide is sourced from PubChem (CID 3651898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).