N-[(2S)-2-(4-methylphenyl)sulfonyl-2-thiophen-2-ylethyl]-1,3-benzodioxole-5-carboxamide

C21H19NO5S2 — CID 92693454

IUPACN-[(2S)-2-(4-methylphenyl)sulfonyl-2-thiophen-2-ylethyl]-1,3-benzodioxole-5-carboxamide
SMILESCc1ccc(S(=O)(=O)[C@@H](CNC(=O)c2ccc3c(c2)OCO3)c2cccs2)cc1
InChIInChI=1S/C21H19NO5S2/c1-14-4-7-16(8-5-14)29(24,25)20(19-3-2-10-28-19)12-22-21(23)15-6-9-17-18(11-15)27-13-26-17/h2-11,20H,12-13H2,1H3,(H,22,23)/t20-/m0/s1
InChIKeyQSRVDJKPXYTRMZ-FQEVSTJZSA-N
MW429.52 g/mol
LogP3.73
Rot. Bonds6

About N-[(2S)-2-(4-methylphenyl)sulfonyl-2-thiophen-2-ylethyl]-1,3-benzodioxole-5-carboxamide

N-[(2S)-2-(4-methylphenyl)sulfonyl-2-thiophen-2-ylethyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 92693454) has the molecular formula C21H19NO5S2 and a molecular weight of 429.52 g/mol. Its IUPAC name is N-[(2S)-2-(4-methylphenyl)sulfonyl-2-thiophen-2-ylethyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[(2S)-2-(4-methylphenyl)sulfonyl-2-thiophen-2-ylethyl]-1,3-benzodioxole-5-carboxamide
PubChem CID92693454
Molecular FormulaC21H19NO5S2
Molecular Weight429.52 g/mol
Exact Mass429.07
IUPAC NameN-[(2S)-2-(4-methylphenyl)sulfonyl-2-thiophen-2-ylethyl]-1,3-benzodioxole-5-carboxamide
SMILESCc1ccc(S(=O)(=O)[C@@H](CNC(=O)c2ccc3c(c2)OCO3)c2cccs2)cc1
InChIInChI=1S/C21H19NO5S2/c1-14-4-7-16(8-5-14)29(24,25)20(19-3-2-10-28-19)12-22-21(23)15-6-9-17-18(11-15)27-13-26-17/h2-11,20H,12-13H2,1H3,(H,22,23)/t20-/m0/s1
InChIKeyQSRVDJKPXYTRMZ-FQEVSTJZSA-N
XLogP3.73
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[(2S)-2-(4-methylphenyl)sulfonyl-2-thiophen-2-ylethyl]-1,3-benzodioxole-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(2S)-2-(4-fluorophenyl)sulfonyl-2-thiophen-2-ylethyl]-1,3-benzodioxole-5-carboxamide
CID 27555335
4-fluoro-N-[(2S)-2-(4-methylphenyl)sulfonyl-2-thiophen-2-ylethyl]benzamide
CID 7268526
3,4-dimethoxy-N-[(2S)-2-(4-methylphenyl)sulfonyl-2-thiophen-2-ylethyl]benzamide
CID 92693452
3-fluoro-N-[(2S)-2-(4-methylphenyl)sulfonyl-2-thiophen-2-ylethyl]benzamide
CID 7268528
N-[(2S)-2-(1,3-benzodioxol-5-ylsulfonyl)-2-thiophen-2-ylethyl]-2-chloroacetamide
CID 9162432
N-[(2R)-2-(1,3-benzodioxol-5-ylsulfonyl)-2-(furan-2-yl)ethyl]-4-methylbenzamide
CID 9160400
N-[2-(4-fluoro-3-methylphenyl)sulfonyl-2-thiophen-2-ylethyl]-4-methylbenzamide
CID 20962880
N-[(2S)-2-phenyl-2-thiophen-2-ylsulfonylethyl]-1,3-benzodioxole-5-carboxamide
CID 9168936
N-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-2-thiophen-2-ylethyl]-2-methylpropanamide
CID 9167865
4-fluoro-N-[2-(4-fluorophenyl)sulfonyl-2-thiophen-2-ylethyl]benzamide
CID 22584082
N-[2-(4-methoxyphenyl)sulfonyl-2-thiophen-2-ylethyl]-3-methylbenzamide
CID 43981238
2-(4-chlorophenyl)-N-[(2S)-2-(4-methylphenyl)sulfonyl-2-thiophen-2-ylethyl]acetamide
CID 40774735

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(4-methylphenyl)sulfonyl-2-thiophen-2-ylethyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[(2S)-2-(4-methylphenyl)sulfonyl-2-thiophen-2-ylethyl]-1,3-benzodioxole-5-carboxamide (CID 92693454) is N-[(2S)-2-(4-methylphenyl)sulfonyl-2-thiophen-2-ylethyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[(2S)-2-(4-methylphenyl)sulfonyl-2-thiophen-2-ylethyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[(2S)-2-(4-methylphenyl)sulfonyl-2-thiophen-2-ylethyl]-1,3-benzodioxole-5-carboxamide is Cc1ccc(S(=O)(=O)[C@@H](CNC(=O)c2ccc3c(c2)OCO3)c2cccs2)cc1.
What is the InChIKey of N-[(2S)-2-(4-methylphenyl)sulfonyl-2-thiophen-2-ylethyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is QSRVDJKPXYTRMZ-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H19NO5S2/c1-14-4-7-16(8-5-14)29(24,25)20(19-3-2-10-28-19)12-22-21(23)15-6-9-17-18(11-15)27-13-26-17/h2-11,20H,12-13H2,1H3,(H,22,23)/t20-/m0/s1.
What are the key properties of N-[(2S)-2-(4-methylphenyl)sulfonyl-2-thiophen-2-ylethyl]-1,3-benzodioxole-5-carboxamide?
N-[(2S)-2-(4-methylphenyl)sulfonyl-2-thiophen-2-ylethyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 429.52 g/mol, XLogP of 3.73, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(4-methylphenyl)sulfonyl-2-thiophen-2-ylethyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 92693454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).