3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[(4-fluorophenyl)-thiophen-2-ylmethyl]propanamide

C22H20FNO5S2 — CID 43022566

IUPAC3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[(4-fluorophenyl)-thiophen-2-ylmethyl]propanamide
SMILESO=C(CCS(=O)(=O)c1ccc2c(c1)OCCO2)NC(c1ccc(F)cc1)c1cccs1
InChIInChI=1S/C22H20FNO5S2/c23-16-5-3-15(4-6-16)22(20-2-1-12-30-20)24-21(25)9-13-31(26,27)17-7-8-18-19(14-17)29-11-10-28-18/h1-8,12,14,22H,9-11,13H2,(H,24,25)
InChIKeyMJTHMJIXRKTFNL-UHFFFAOYSA-N
MW461.54 g/mol
LogP3.73
Rot. Bonds7

About 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[(4-fluorophenyl)-thiophen-2-ylmethyl]propanamide

3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[(4-fluorophenyl)-thiophen-2-ylmethyl]propanamide (PubChem CID 43022566) has the molecular formula C22H20FNO5S2 and a molecular weight of 461.54 g/mol. Its IUPAC name is 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[(4-fluorophenyl)-thiophen-2-ylmethyl]propanamide.

Molecular Properties

Compound Name3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[(4-fluorophenyl)-thiophen-2-ylmethyl]propanamide
PubChem CID43022566
Molecular FormulaC22H20FNO5S2
Molecular Weight461.54 g/mol
Exact Mass461.08
IUPAC Name3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[(4-fluorophenyl)-thiophen-2-ylmethyl]propanamide
SMILESO=C(CCS(=O)(=O)c1ccc2c(c1)OCCO2)NC(c1ccc(F)cc1)c1cccs1
InChIInChI=1S/C22H20FNO5S2/c23-16-5-3-15(4-6-16)22(20-2-1-12-30-20)24-21(25)9-13-31(26,27)17-7-8-18-19(14-17)29-11-10-28-18/h1-8,12,14,22H,9-11,13H2,(H,24,25)
InChIKeyMJTHMJIXRKTFNL-UHFFFAOYSA-N
XLogP3.73
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.54
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[(4-fluorophenyl)-thiophen-2-ylmethyl]propanamide 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

2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4-fluorophenyl)-thiophen-2-ylmethyl]acetamide
CID 46566131
N-[(4-chlorophenyl)-thiophen-2-ylmethyl]-3-(2,3-dihydro-1H-inden-5-ylsulfonyl)propanamide
CID 55798758
2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl(methyl)amino]-N-[phenyl(thiophen-2-yl)methyl]acetamide
CID 24683564
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[(2R)-5-methylhexan-2-yl]propanamide
CID 31836791
1,3-benzodioxol-5-ylmethyl-[2-[[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]-methylazanium
CID 8924790
N-[(2R)-2-(4-fluorophenyl)sulfonyl-2-thiophen-2-ylethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 41193748
N-(2-amino-1-cyclopropylethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)propanamide
CID 119613440
N-[(4-fluorophenyl)-thiophen-2-ylmethyl]-4-(methylamino)butanamide
CID 61258454
2-(azocan-1-ium-1-yl)-N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]acetamide
CID 8680042
N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]-3-(furan-2-yl)propanamide
CID 25398079
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)propanoic acid
CID 6496750
3-(1,3-benzodioxol-5-yl)-N-[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]propanamide
CID 36614749

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[(4-fluorophenyl)-thiophen-2-ylmethyl]propanamide?
The IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[(4-fluorophenyl)-thiophen-2-ylmethyl]propanamide (CID 43022566) is 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[(4-fluorophenyl)-thiophen-2-ylmethyl]propanamide.
What is the SMILES notation for 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[(4-fluorophenyl)-thiophen-2-ylmethyl]propanamide?
The canonical SMILES for 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[(4-fluorophenyl)-thiophen-2-ylmethyl]propanamide is O=C(CCS(=O)(=O)c1ccc2c(c1)OCCO2)NC(c1ccc(F)cc1)c1cccs1.
What is the InChIKey of 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[(4-fluorophenyl)-thiophen-2-ylmethyl]propanamide?
The InChIKey is MJTHMJIXRKTFNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FNO5S2/c23-16-5-3-15(4-6-16)22(20-2-1-12-30-20)24-21(25)9-13-31(26,27)17-7-8-18-19(14-17)29-11-10-28-18/h1-8,12,14,22H,9-11,13H2,(H,24,25).
What are the key properties of 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[(4-fluorophenyl)-thiophen-2-ylmethyl]propanamide?
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[(4-fluorophenyl)-thiophen-2-ylmethyl]propanamide has a molecular weight of 461.54 g/mol, XLogP of 3.73, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[(4-fluorophenyl)-thiophen-2-ylmethyl]propanamide is sourced from PubChem (CID 43022566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).