1-[2-ethoxyethoxy(sulfosulfanyl)methyl]-4-[2-(propan-2-ylamino)ethylcarbamoyl]benzene

C17H28N2O6S2 — CID 170184276

IUPAC1-[2-ethoxyethoxy(sulfosulfanyl)methyl]-4-[2-(propan-2-ylamino)ethylcarbamoyl]benzene
SMILESCCOCCOC(SS(=O)(=O)O)c1ccc(C(=O)NCCNC(C)C)cc1
InChIInChI=1S/C17H28N2O6S2/c1-4-24-11-12-25-17(26-27(21,22)23)15-7-5-14(6-8-15)16(20)19-10-9-18-13(2)3/h5-8,13,17-18H,4,9-12H2,1-3H3,(H,19,20)(H,21,22,23)
InChIKeyBIFBZPYVLVEKJS-UHFFFAOYSA-N
MW420.55 g/mol
LogP2.00
Rot. Bonds13

About 1-[2-ethoxyethoxy(sulfosulfanyl)methyl]-4-[2-(propan-2-ylamino)ethylcarbamoyl]benzene

1-[2-ethoxyethoxy(sulfosulfanyl)methyl]-4-[2-(propan-2-ylamino)ethylcarbamoyl]benzene (PubChem CID 170184276) has the molecular formula C17H28N2O6S2 and a molecular weight of 420.55 g/mol. Its IUPAC name is 1-[2-ethoxyethoxy(sulfosulfanyl)methyl]-4-[2-(propan-2-ylamino)ethylcarbamoyl]benzene.

Molecular Properties

Compound Name1-[2-ethoxyethoxy(sulfosulfanyl)methyl]-4-[2-(propan-2-ylamino)ethylcarbamoyl]benzene
PubChem CID170184276
Molecular FormulaC17H28N2O6S2
Molecular Weight420.55 g/mol
Exact Mass420.14
IUPAC Name1-[2-ethoxyethoxy(sulfosulfanyl)methyl]-4-[2-(propan-2-ylamino)ethylcarbamoyl]benzene
SMILESCCOCCOC(SS(=O)(=O)O)c1ccc(C(=O)NCCNC(C)C)cc1
InChIInChI=1S/C17H28N2O6S2/c1-4-24-11-12-25-17(26-27(21,22)23)15-7-5-14(6-8-15)16(20)19-10-9-18-13(2)3/h5-8,13,17-18H,4,9-12H2,1-3H3,(H,19,20)(H,21,22,23)
InChIKeyBIFBZPYVLVEKJS-UHFFFAOYSA-N
XLogP2.00
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.55
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-bromo-N-[2-(propan-2-ylamino)ethyl]benzamide
CID 62657874
4-(3-methylpent-1-ynyl)-N-[2-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethoxy]ethyl]benzamide
CID 170007842
3-bromo-4-methyl-N-[2-(propan-2-ylamino)ethyl]benzamide
CID 81476107
N-[2-[[2-(2-methoxyethoxy)acetyl]amino]ethyl]-4-propan-2-ylbenzamide
CID 108574844
4-[3-(methylamino)prop-1-ynyl]-N-[2-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethoxy]ethyl]benzamide
CID 169214944
N-(2-acetamidoethyl)-4-butan-2-ylbenzamide
CID 110761277
3-hydroxy-4-methyl-N-[2-(propan-2-ylamino)ethyl]benzamide
CID 62664549
4-(butan-2-ylsulfamoyl)-N-[2-(2-methoxyethoxy)ethyl]benzamide
CID 55685376
N-[2-(propan-2-ylamino)ethyl]-1,3-dihydro-2-benzofuran-5-carboxamide
CID 63743519
4-[(methyldisulfanyl)-[2-(7-methyl-2-oxooct-5-ynoxy)ethoxy]methyl]-N-(4-methylpentyl)benzamide
CID 163413309
4-propan-2-yloxy-N-[2-[(4-propan-2-yloxybenzoyl)amino]ethyl]benzamide
CID 4952415
4-[[2-[2-(3-methylbut-1-ynylamino)-2-oxoethoxy]ethylamino]-(propan-2-yldisulfanyl)methyl]-N-[2-(propan-2-ylamino)ethyl]benzamide
CID 162478688

Frequently Asked Questions

What is the IUPAC name of 1-[2-ethoxyethoxy(sulfosulfanyl)methyl]-4-[2-(propan-2-ylamino)ethylcarbamoyl]benzene?
The IUPAC name of 1-[2-ethoxyethoxy(sulfosulfanyl)methyl]-4-[2-(propan-2-ylamino)ethylcarbamoyl]benzene (CID 170184276) is 1-[2-ethoxyethoxy(sulfosulfanyl)methyl]-4-[2-(propan-2-ylamino)ethylcarbamoyl]benzene.
What is the SMILES notation for 1-[2-ethoxyethoxy(sulfosulfanyl)methyl]-4-[2-(propan-2-ylamino)ethylcarbamoyl]benzene?
The canonical SMILES for 1-[2-ethoxyethoxy(sulfosulfanyl)methyl]-4-[2-(propan-2-ylamino)ethylcarbamoyl]benzene is CCOCCOC(SS(=O)(=O)O)c1ccc(C(=O)NCCNC(C)C)cc1.
What is the InChIKey of 1-[2-ethoxyethoxy(sulfosulfanyl)methyl]-4-[2-(propan-2-ylamino)ethylcarbamoyl]benzene?
The InChIKey is BIFBZPYVLVEKJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O6S2/c1-4-24-11-12-25-17(26-27(21,22)23)15-7-5-14(6-8-15)16(20)19-10-9-18-13(2)3/h5-8,13,17-18H,4,9-12H2,1-3H3,(H,19,20)(H,21,22,23).
What are the key properties of 1-[2-ethoxyethoxy(sulfosulfanyl)methyl]-4-[2-(propan-2-ylamino)ethylcarbamoyl]benzene?
1-[2-ethoxyethoxy(sulfosulfanyl)methyl]-4-[2-(propan-2-ylamino)ethylcarbamoyl]benzene has a molecular weight of 420.55 g/mol, XLogP of 2.00, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-ethoxyethoxy(sulfosulfanyl)methyl]-4-[2-(propan-2-ylamino)ethylcarbamoyl]benzene is sourced from PubChem (CID 170184276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).