N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]-N-(thiophen-2-ylmethyl)acetamide

C25H26N2O5S2 — CID 3627767

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]-N-(thiophen-2-ylmethyl)acetamide
SMILESC=CCN(CC(=O)N(Cc1ccc2c(c1)OCO2)Cc1cccs1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C25H26N2O5S2/c1-3-12-27(34(29,30)22-9-6-19(2)7-10-22)17-25(28)26(16-21-5-4-13-33-21)15-20-8-11-23-24(14-20)32-18-31-23/h3-11,13-14H,1,12,15-18H2,2H3
InChIKeyOLWBAPHSEKNENS-UHFFFAOYSA-N
MW498.63 g/mol
LogP4.19
Rot. Bonds10

About N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]-N-(thiophen-2-ylmethyl)acetamide

N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]-N-(thiophen-2-ylmethyl)acetamide (PubChem CID 3627767) 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-[(4-methylphenyl)sulfonyl-prop-2-enylamino]-N-(thiophen-2-ylmethyl)acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]-N-(thiophen-2-ylmethyl)acetamide
PubChem CID3627767
Molecular FormulaC25H26N2O5S2
Molecular Weight498.63 g/mol
Exact Mass498.13
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]-N-(thiophen-2-ylmethyl)acetamide
SMILESC=CCN(CC(=O)N(Cc1ccc2c(c1)OCO2)Cc1cccs1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C25H26N2O5S2/c1-3-12-27(34(29,30)22-9-6-19(2)7-10-22)17-25(28)26(16-21-5-4-13-33-21)15-20-8-11-23-24(14-20)32-18-31-23/h3-11,13-14H,1,12,15-18H2,2H3
InChIKeyOLWBAPHSEKNENS-UHFFFAOYSA-N
XLogP4.19
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.63
LogP ≤ 54.19
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-[benzylsulfonyl(prop-2-enyl)amino]-N-(thiophen-2-ylmethyl)acetamide
CID 3651898
N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-prop-2-enylpropanamide
CID 4057132
N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-2-(4-methoxyphenyl)-N-prop-2-enylacetamide
CID 42776382
2-[(4-chlorophenyl)sulfonyl-prop-2-enylamino]-N-[(4-fluorophenyl)methyl]-N-(thiophen-2-ylmethyl)acetamide
CID 4093220
N-benzyl-2-[(4-methoxyphenyl)sulfonyl-prop-2-enylamino]-N-(thiophen-2-ylmethyl)acetamide
CID 3649754
2-[(4-acetamidophenyl)sulfonyl-(2-methoxyethyl)amino]-N-(1,3-benzodioxol-5-ylmethyl)-N-(thiophen-2-ylmethyl)acetamide
CID 4172996
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-(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]-N-cyclopropyl-4-methylbenzamide
CID 42776366
N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-4-pentyl-N-prop-2-enylbenzamide
CID 4670441

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]-N-(thiophen-2-ylmethyl)acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]-N-(thiophen-2-ylmethyl)acetamide (CID 3627767) is N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]-N-(thiophen-2-ylmethyl)acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]-N-(thiophen-2-ylmethyl)acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]-N-(thiophen-2-ylmethyl)acetamide is C=CCN(CC(=O)N(Cc1ccc2c(c1)OCO2)Cc1cccs1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]-N-(thiophen-2-ylmethyl)acetamide?
The InChIKey is OLWBAPHSEKNENS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O5S2/c1-3-12-27(34(29,30)22-9-6-19(2)7-10-22)17-25(28)26(16-21-5-4-13-33-21)15-20-8-11-23-24(14-20)32-18-31-23/h3-11,13-14H,1,12,15-18H2,2H3.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]-N-(thiophen-2-ylmethyl)acetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]-N-(thiophen-2-ylmethyl)acetamide has a molecular weight of 498.63 g/mol, XLogP of 4.19, 10 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-[(4-methylphenyl)sulfonyl-prop-2-enylamino]-N-(thiophen-2-ylmethyl)acetamide is sourced from PubChem (CID 3627767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).