methyl 3-[(3-methyl-1-benzothiophen-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]propanoate

C21H20F3NO5S2 — CID 66906883

IUPACmethyl 3-[(3-methyl-1-benzothiophen-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]propanoate
SMILESCOC(=O)CCS(=O)(=O)N(Cc1ccc(OC(F)(F)F)cc1)c1sc2ccccc2c1C
InChIInChI=1S/C21H20F3NO5S2/c1-14-17-5-3-4-6-18(17)31-20(14)25(32(27,28)12-11-19(26)29-2)13-15-7-9-16(10-8-15)30-21(22,23)24/h3-10H,11-13H2,1-2H3
InChIKeyZFCAMQQSJHTLEL-UHFFFAOYSA-N
MW487.52 g/mol
LogP5.01
Rot. Bonds8

About methyl 3-[(3-methyl-1-benzothiophen-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]propanoate

methyl 3-[(3-methyl-1-benzothiophen-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]propanoate (PubChem CID 66906883) has the molecular formula C21H20F3NO5S2 and a molecular weight of 487.52 g/mol. Its IUPAC name is methyl 3-[(3-methyl-1-benzothiophen-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(3-methyl-1-benzothiophen-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]propanoate
PubChem CID66906883
Molecular FormulaC21H20F3NO5S2
Molecular Weight487.52 g/mol
Exact Mass487.07
IUPAC Namemethyl 3-[(3-methyl-1-benzothiophen-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]propanoate
SMILESCOC(=O)CCS(=O)(=O)N(Cc1ccc(OC(F)(F)F)cc1)c1sc2ccccc2c1C
InChIInChI=1S/C21H20F3NO5S2/c1-14-17-5-3-4-6-18(17)31-20(14)25(32(27,28)12-11-19(26)29-2)13-15-7-9-16(10-8-15)30-21(22,23)24/h3-10H,11-13H2,1-2H3
InChIKeyZFCAMQQSJHTLEL-UHFFFAOYSA-N
XLogP5.01
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.52
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 3-[(3-methyl-1-benzothiophen-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]propanoate with MolForge

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Related Compounds

4-(N-(3-methylbenzo[b]thiophen-2-yl)-N-(4-(trifluoromethoxy)benzyl)sulfamoyl)benzoic acid
CID 25204519
4-[(3-Cyclopropyl-1-benzothiophen-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]benzoic acid
CID 66906723
4-[[4-(Difluoromethoxy)phenyl]methyl-(3-methyl-1-benzothiophen-2-yl)sulfamoyl]benzoic acid
CID 66907479
N-(3-methyl-1-benzothiophen-2-yl)-4-(5-oxo-1,2,4-thiadiazolidin-3-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]benzenesulfonamide
CID 77215460
1-[(3-Methyl-benzo[b]thiophen-2-yl)-(4-trifluoromethoxy-benzyl)-sulfamoyl]-piperidine-4-carboxylic acid
CID 46220531
4-Isopropyl-piperazine-1-sulfonic acid (3-methyl-benzo[b]thiophen-2-yl)-(4-trifluoromethoxy-benzyl)-sulfamoyl]-amide
CID 46834638
4-(3-Methyl-butyl)-piperazine-1-sulfonic acid (3-methyl-benzo[b]thiophen-2-yl)-(4-trifluoromethoxy-benzyl)-sulfamoyl]-amide
CID 46834639
4-Methyl-piperazine-1-sulfonic acid (3-methyl-benzo[b]thiophen-2-yl)-(4-trifluoromethoxy-benzyl)-sulfamoyl]-amide
CID 46834640
4-(2,2,2-Trifluoro-ethyl)-piperazine-1-sulfonic acid (3-methyl-benzo[b]thiophen-2-yl)-(4-trifluoromethoxy-benzyl)-sulfamoyl]-amide
CID 46834641
Morpholine-1-sulfonic acid (3-methyl-benzo[b]thiophen-2-yl)-(4-trifluoromethoxy-benzyl)-amide
CID 46834920
3-bromo-N-(3-methyl-1-benzothiophen-2-yl)-N-[[3-(trifluoromethoxy)phenyl]methyl]propane-1-sulfonamide
CID 57920373
2-Fluoro-4-[(3-methyl-1-benzothiophen-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]benzoic acid
CID 57920377

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3-methyl-1-benzothiophen-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]propanoate?
The IUPAC name of methyl 3-[(3-methyl-1-benzothiophen-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]propanoate (CID 66906883) is methyl 3-[(3-methyl-1-benzothiophen-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]propanoate.
What is the SMILES notation for methyl 3-[(3-methyl-1-benzothiophen-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]propanoate?
The canonical SMILES for methyl 3-[(3-methyl-1-benzothiophen-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]propanoate is COC(=O)CCS(=O)(=O)N(Cc1ccc(OC(F)(F)F)cc1)c1sc2ccccc2c1C.
What is the InChIKey of methyl 3-[(3-methyl-1-benzothiophen-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]propanoate?
The InChIKey is ZFCAMQQSJHTLEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3NO5S2/c1-14-17-5-3-4-6-18(17)31-20(14)25(32(27,28)12-11-19(26)29-2)13-15-7-9-16(10-8-15)30-21(22,23)24/h3-10H,11-13H2,1-2H3.
What are the key properties of methyl 3-[(3-methyl-1-benzothiophen-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]propanoate?
methyl 3-[(3-methyl-1-benzothiophen-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]propanoate has a molecular weight of 487.52 g/mol, XLogP of 5.01, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3-methyl-1-benzothiophen-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]propanoate is sourced from PubChem (CID 66906883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).