3-[[[2-(2,5-dimethylphenoxy)acetyl]amino]carbamoyl]-N-(2-methoxyethyl)benzenesulfonamide

C20H25N3O6S — CID 55566297

IUPAC3-[[[2-(2,5-dimethylphenoxy)acetyl]amino]carbamoyl]-N-(2-methoxyethyl)benzenesulfonamide
SMILESCOCCNS(=O)(=O)c1cccc(C(=O)NNC(=O)COc2cc(C)ccc2C)c1
InChIInChI=1S/C20H25N3O6S/c1-14-7-8-15(2)18(11-14)29-13-19(24)22-23-20(25)16-5-4-6-17(12-16)30(26,27)21-9-10-28-3/h4-8,11-12,21H,9-10,13H2,1-3H3,(H,22,24)(H,23,25)
InChIKeyNPOITCZTFGLEHC-UHFFFAOYSA-N
MW435.50 g/mol
LogP1.07
Rot. Bonds9

About 3-[[[2-(2,5-dimethylphenoxy)acetyl]amino]carbamoyl]-N-(2-methoxyethyl)benzenesulfonamide

3-[[[2-(2,5-dimethylphenoxy)acetyl]amino]carbamoyl]-N-(2-methoxyethyl)benzenesulfonamide (PubChem CID 55566297) has the molecular formula C20H25N3O6S and a molecular weight of 435.50 g/mol. Its IUPAC name is 3-[[[2-(2,5-dimethylphenoxy)acetyl]amino]carbamoyl]-N-(2-methoxyethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-[[[2-(2,5-dimethylphenoxy)acetyl]amino]carbamoyl]-N-(2-methoxyethyl)benzenesulfonamide
PubChem CID55566297
Molecular FormulaC20H25N3O6S
Molecular Weight435.50 g/mol
Exact Mass435.15
IUPAC Name3-[[[2-(2,5-dimethylphenoxy)acetyl]amino]carbamoyl]-N-(2-methoxyethyl)benzenesulfonamide
SMILESCOCCNS(=O)(=O)c1cccc(C(=O)NNC(=O)COc2cc(C)ccc2C)c1
InChIInChI=1S/C20H25N3O6S/c1-14-7-8-15(2)18(11-14)29-13-19(24)22-23-20(25)16-5-4-6-17(12-16)30(26,27)21-9-10-28-3/h4-8,11-12,21H,9-10,13H2,1-3H3,(H,22,24)(H,23,25)
InChIKeyNPOITCZTFGLEHC-UHFFFAOYSA-N
XLogP1.07
TPSA122.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.50
LogP ≤ 51.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[[[2-(2,5-dimethylphenoxy)acetyl]amino]carbamoyl]-N-(4-methylphenyl)benzenesulfonamide
CID 27569057
N'-[2-(2,5-dimethylphenoxy)acetyl]-3-methylbenzohydrazide
CID 965967
3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-N'-[2-(2,5-dimethylphenoxy)acetyl]benzohydrazide
CID 25485174
N-(2-methoxyethyl)-3-(2-methoxyethylsulfamoyl)benzamide
CID 55565687
2-methoxy-N-(2-methoxyethyl)-5-[[[2-(3-methylphenoxy)acetyl]amino]carbamoyl]benzenesulfonamide
CID 24538797
N'-[2-(2,5-dimethylphenoxy)acetyl]-2-methoxyacetohydrazide
CID 47102429
3-[[2-(2,5-dimethylphenoxy)acetyl]amino]-N-(2-methoxyethyl)benzamide
CID 17218964
3-(2-methoxyethylsulfamoyl)-N-(3-methoxypropyl)benzamide
CID 55565589
2-(2,5-dimethylphenoxy)-N'-(3-fluorophenyl)sulfonylacetohydrazide
CID 8614158
N-benzyl-3-[[(3-methoxy-4-methylbenzoyl)amino]carbamoyl]benzenesulfonamide
CID 26587155
3-(2-methoxyethylsulfamoyl)-N-phenylbenzamide
CID 6463975
N-(2-aminoethyl)-3-(2-methoxyethylsulfamoyl)benzamide
CID 119382099

Frequently Asked Questions

What is the IUPAC name of 3-[[[2-(2,5-dimethylphenoxy)acetyl]amino]carbamoyl]-N-(2-methoxyethyl)benzenesulfonamide?
The IUPAC name of 3-[[[2-(2,5-dimethylphenoxy)acetyl]amino]carbamoyl]-N-(2-methoxyethyl)benzenesulfonamide (CID 55566297) is 3-[[[2-(2,5-dimethylphenoxy)acetyl]amino]carbamoyl]-N-(2-methoxyethyl)benzenesulfonamide.
What is the SMILES notation for 3-[[[2-(2,5-dimethylphenoxy)acetyl]amino]carbamoyl]-N-(2-methoxyethyl)benzenesulfonamide?
The canonical SMILES for 3-[[[2-(2,5-dimethylphenoxy)acetyl]amino]carbamoyl]-N-(2-methoxyethyl)benzenesulfonamide is COCCNS(=O)(=O)c1cccc(C(=O)NNC(=O)COc2cc(C)ccc2C)c1.
What is the InChIKey of 3-[[[2-(2,5-dimethylphenoxy)acetyl]amino]carbamoyl]-N-(2-methoxyethyl)benzenesulfonamide?
The InChIKey is NPOITCZTFGLEHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O6S/c1-14-7-8-15(2)18(11-14)29-13-19(24)22-23-20(25)16-5-4-6-17(12-16)30(26,27)21-9-10-28-3/h4-8,11-12,21H,9-10,13H2,1-3H3,(H,22,24)(H,23,25).
What are the key properties of 3-[[[2-(2,5-dimethylphenoxy)acetyl]amino]carbamoyl]-N-(2-methoxyethyl)benzenesulfonamide?
3-[[[2-(2,5-dimethylphenoxy)acetyl]amino]carbamoyl]-N-(2-methoxyethyl)benzenesulfonamide has a molecular weight of 435.50 g/mol, XLogP of 1.07, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[2-(2,5-dimethylphenoxy)acetyl]amino]carbamoyl]-N-(2-methoxyethyl)benzenesulfonamide is sourced from PubChem (CID 55566297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).