2-(2-methoxyethoxy)-N-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]benzamide

C22H27N3O6S2 — CID 17161353

IUPAC2-(2-methoxyethoxy)-N-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]benzamide
SMILESCOCCOc1ccccc1C(=O)NC(=S)Nc1ccc(S(=O)(=O)NCC2CCCO2)cc1
InChIInChI=1S/C22H27N3O6S2/c1-29-13-14-31-20-7-3-2-6-19(20)21(26)25-22(32)24-16-8-10-18(11-9-16)33(27,28)23-15-17-5-4-12-30-17/h2-3,6-11,17,23H,4-5,12-15H2,1H3,(H2,24,25,26,32)
InChIKeyROHWQJRBEHUTKX-UHFFFAOYSA-N
MW493.61 g/mol
LogP2.30
Rot. Bonds10

About 2-(2-methoxyethoxy)-N-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]benzamide

2-(2-methoxyethoxy)-N-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]benzamide (PubChem CID 17161353) has the molecular formula C22H27N3O6S2 and a molecular weight of 493.61 g/mol. Its IUPAC name is 2-(2-methoxyethoxy)-N-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name2-(2-methoxyethoxy)-N-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]benzamide
PubChem CID17161353
Molecular FormulaC22H27N3O6S2
Molecular Weight493.61 g/mol
Exact Mass493.13
IUPAC Name2-(2-methoxyethoxy)-N-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]benzamide
SMILESCOCCOc1ccccc1C(=O)NC(=S)Nc1ccc(S(=O)(=O)NCC2CCCO2)cc1
InChIInChI=1S/C22H27N3O6S2/c1-29-13-14-31-20-7-3-2-6-19(20)21(26)25-22(32)24-16-8-10-18(11-9-16)33(27,28)23-15-17-5-4-12-30-17/h2-3,6-11,17,23H,4-5,12-15H2,1H3,(H2,24,25,26,32)
InChIKeyROHWQJRBEHUTKX-UHFFFAOYSA-N
XLogP2.30
TPSA114.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.61
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(oxolan-2-ylmethylsulfamoyl)phenyl]-2-propoxybenzamide
CID 17161199
N-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 17161277
3,4,5-trimethoxy-N-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 17161275
N-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]acetamide
CID 17161298
N-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]-4-propoxybenzamide
CID 17161319
N-[[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]carbamothioyl]-2-propoxybenzamide
CID 8544220
3-bromo-4-(2-methoxyethoxy)-N-[4-(oxolan-2-ylmethylsulfamoyl)phenyl]benzamide
CID 17161225
3-chloro-N-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 17161309
N-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]cyclohexanecarboxamide
CID 17161282
2-ethoxy-N-[[4-[[(2R)-oxolan-2-yl]methoxy]phenyl]carbamothioyl]benzamide
CID 8544151
2-(2-ethoxyethoxy)-N-[[3-(oxolan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 17202708
2-fluoro-N-[4-[[(2S)-oxolan-2-yl]methylsulfamoyl]phenyl]benzamide
CID 1094176

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyethoxy)-N-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]benzamide?
The IUPAC name of 2-(2-methoxyethoxy)-N-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]benzamide (CID 17161353) is 2-(2-methoxyethoxy)-N-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 2-(2-methoxyethoxy)-N-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 2-(2-methoxyethoxy)-N-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]benzamide is COCCOc1ccccc1C(=O)NC(=S)Nc1ccc(S(=O)(=O)NCC2CCCO2)cc1.
What is the InChIKey of 2-(2-methoxyethoxy)-N-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]benzamide?
The InChIKey is ROHWQJRBEHUTKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O6S2/c1-29-13-14-31-20-7-3-2-6-19(20)21(26)25-22(32)24-16-8-10-18(11-9-16)33(27,28)23-15-17-5-4-12-30-17/h2-3,6-11,17,23H,4-5,12-15H2,1H3,(H2,24,25,26,32).
What are the key properties of 2-(2-methoxyethoxy)-N-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]benzamide?
2-(2-methoxyethoxy)-N-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]benzamide has a molecular weight of 493.61 g/mol, XLogP of 2.30, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyethoxy)-N-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 17161353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).