N-(1,3-benzodioxol-5-ylmethyl)-N'-[(2R)-2-thiophen-2-yl-2-thiophen-2-ylsulfonylethyl]oxamide

C20H18N2O6S3 — CID 27555302

IUPACN-(1,3-benzodioxol-5-ylmethyl)-N'-[(2R)-2-thiophen-2-yl-2-thiophen-2-ylsulfonylethyl]oxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)C(=O)NC[C@H](c1cccs1)S(=O)(=O)c1cccs1
InChIInChI=1S/C20H18N2O6S3/c23-19(21-10-13-5-6-14-15(9-13)28-12-27-14)20(24)22-11-17(16-3-1-7-29-16)31(25,26)18-4-2-8-30-18/h1-9,17H,10-12H2,(H,21,23)(H,22,24)/t17-/m1/s1
InChIKeyRGTLTKIYDQFNEC-QGZVFWFLSA-N
MW478.57 g/mol
LogP2.49
Rot. Bonds7

About N-(1,3-benzodioxol-5-ylmethyl)-N'-[(2R)-2-thiophen-2-yl-2-thiophen-2-ylsulfonylethyl]oxamide

N-(1,3-benzodioxol-5-ylmethyl)-N'-[(2R)-2-thiophen-2-yl-2-thiophen-2-ylsulfonylethyl]oxamide (PubChem CID 27555302) has the molecular formula C20H18N2O6S3 and a molecular weight of 478.57 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-N'-[(2R)-2-thiophen-2-yl-2-thiophen-2-ylsulfonylethyl]oxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-N'-[(2R)-2-thiophen-2-yl-2-thiophen-2-ylsulfonylethyl]oxamide
PubChem CID27555302
Molecular FormulaC20H18N2O6S3
Molecular Weight478.57 g/mol
Exact Mass478.03
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-N'-[(2R)-2-thiophen-2-yl-2-thiophen-2-ylsulfonylethyl]oxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)C(=O)NC[C@H](c1cccs1)S(=O)(=O)c1cccs1
InChIInChI=1S/C20H18N2O6S3/c23-19(21-10-13-5-6-14-15(9-13)28-12-27-14)20(24)22-11-17(16-3-1-7-29-16)31(25,26)18-4-2-8-30-18/h1-9,17H,10-12H2,(H,21,23)(H,22,24)/t17-/m1/s1
InChIKeyRGTLTKIYDQFNEC-QGZVFWFLSA-N
XLogP2.49
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.57
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-3-thiophen-2-ylsulfonylpropanamide
CID 22422237
N-(1,3-benzodioxol-5-ylmethyl)-N'-[[5-[(S)-hydroxy(thiophen-2-yl)methyl]thiophen-2-yl]methyl]oxamide
CID 97106574
N-[(2S)-2-phenyl-2-thiophen-2-ylsulfonylethyl]-1,3-benzodioxole-5-carboxamide
CID 9168936
N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-thiophen-2-ylsulfonylethyl]furan-2-carboxamide
CID 9183705
N-[(2S)-2-(1,3-benzodioxol-5-ylsulfonyl)-2-thiophen-2-ylethyl]-2-chloroacetamide
CID 9162432
N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-thiophen-2-ylsulfonylethyl]-3-chloropropanamide
CID 9183669
N-(1,3-benzodioxol-5-ylmethyl)-N'-[(1S,2S)-1-morpholin-4-yl-1-thiophen-2-ylpropan-2-yl]oxamide
CID 28820708
N-(1,3-benzodioxol-5-ylmethyl)-N'-[(1S,2S)-1-(4-phenylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]oxamide
CID 28821068
N'-(1,3-benzodioxol-5-ylmethyl)-N-[[(2R)-3-thiophen-2-ylsulfonyl-1,3-oxazinan-2-yl]methyl]oxamide
CID 42428057
N-[(4-methylphenyl)methyl]-N'-[(2R)-2-(4-methylphenyl)sulfonyl-2-thiophen-2-ylethyl]oxamide
CID 40774914
N-[(4-chlorophenyl)methyl]-N'-[(2R)-2-(4-chlorophenyl)sulfonyl-2-thiophen-2-ylethyl]oxamide
CID 40774967
N-(1,3-benzodioxol-5-ylmethyl)-N'-[1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]oxamide
CID 20866494

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N'-[(2R)-2-thiophen-2-yl-2-thiophen-2-ylsulfonylethyl]oxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N'-[(2R)-2-thiophen-2-yl-2-thiophen-2-ylsulfonylethyl]oxamide (CID 27555302) is N-(1,3-benzodioxol-5-ylmethyl)-N'-[(2R)-2-thiophen-2-yl-2-thiophen-2-ylsulfonylethyl]oxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-N'-[(2R)-2-thiophen-2-yl-2-thiophen-2-ylsulfonylethyl]oxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-N'-[(2R)-2-thiophen-2-yl-2-thiophen-2-ylsulfonylethyl]oxamide is O=C(NCc1ccc2c(c1)OCO2)C(=O)NC[C@H](c1cccs1)S(=O)(=O)c1cccs1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-N'-[(2R)-2-thiophen-2-yl-2-thiophen-2-ylsulfonylethyl]oxamide?
The InChIKey is RGTLTKIYDQFNEC-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H18N2O6S3/c23-19(21-10-13-5-6-14-15(9-13)28-12-27-14)20(24)22-11-17(16-3-1-7-29-16)31(25,26)18-4-2-8-30-18/h1-9,17H,10-12H2,(H,21,23)(H,22,24)/t17-/m1/s1.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-N'-[(2R)-2-thiophen-2-yl-2-thiophen-2-ylsulfonylethyl]oxamide?
N-(1,3-benzodioxol-5-ylmethyl)-N'-[(2R)-2-thiophen-2-yl-2-thiophen-2-ylsulfonylethyl]oxamide has a molecular weight of 478.57 g/mol, XLogP of 2.49, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-N'-[(2R)-2-thiophen-2-yl-2-thiophen-2-ylsulfonylethyl]oxamide is sourced from PubChem (CID 27555302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).