[5-ethyl-3-(3-hydroxypentyl)-2-pyridinyl]sulfamoyl 3-methyl-2-(oxan-4-ylmethoxy)benzoate

C26H36N2O7S — CID 175375280

IUPAC[5-ethyl-3-(3-hydroxypentyl)-2-pyridinyl]sulfamoyl 3-methyl-2-(oxan-4-ylmethoxy)benzoate
SMILESCCc1cnc(NS(=O)(=O)OC(=O)c2cccc(C)c2OCC2CCOCC2)c(CCC(O)CC)c1
InChIInChI=1S/C26H36N2O7S/c1-4-19-15-21(9-10-22(29)5-2)25(27-16-19)28-36(31,32)35-26(30)23-8-6-7-18(3)24(23)34-17-20-11-13-33-14-12-20/h6-8,15-16,20,22,29H,4-5,9-14,17H2,1-3H3,(H,27,28)
InChIKeyRGYOTGXHEOXJKB-UHFFFAOYSA-N
MW520.65 g/mol
LogP3.98
Rot. Bonds12

About [5-ethyl-3-(3-hydroxypentyl)-2-pyridinyl]sulfamoyl 3-methyl-2-(oxan-4-ylmethoxy)benzoate

[5-ethyl-3-(3-hydroxypentyl)-2-pyridinyl]sulfamoyl 3-methyl-2-(oxan-4-ylmethoxy)benzoate (PubChem CID 175375280) has the molecular formula C26H36N2O7S and a molecular weight of 520.65 g/mol. Its IUPAC name is [5-ethyl-3-(3-hydroxypentyl)-2-pyridinyl]sulfamoyl 3-methyl-2-(oxan-4-ylmethoxy)benzoate.

Molecular Properties

Compound Name[5-ethyl-3-(3-hydroxypentyl)-2-pyridinyl]sulfamoyl 3-methyl-2-(oxan-4-ylmethoxy)benzoate
PubChem CID175375280
Molecular FormulaC26H36N2O7S
Molecular Weight520.65 g/mol
Exact Mass520.22
IUPAC Name[5-ethyl-3-(3-hydroxypentyl)-2-pyridinyl]sulfamoyl 3-methyl-2-(oxan-4-ylmethoxy)benzoate
SMILESCCc1cnc(NS(=O)(=O)OC(=O)c2cccc(C)c2OCC2CCOCC2)c(CCC(O)CC)c1
InChIInChI=1S/C26H36N2O7S/c1-4-19-15-21(9-10-22(29)5-2)25(27-16-19)28-36(31,32)35-26(30)23-8-6-7-18(3)24(23)34-17-20-11-13-33-14-12-20/h6-8,15-16,20,22,29H,4-5,9-14,17H2,1-3H3,(H,27,28)
InChIKeyRGYOTGXHEOXJKB-UHFFFAOYSA-N
XLogP3.98
TPSA124.05 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.65
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [5-ethyl-3-(3-hydroxypentyl)-2-pyridinyl]sulfamoyl 3-methyl-2-(oxan-4-ylmethoxy)benzoate with MolForge

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Related Compounds

6-acetyl-N-[4-ethyl-2-(3-hydroxypentyl)phenyl]-5-(oxan-4-ylmethoxy)pyridine-2-sulfonamide
CID 161138339
3-fluoro-2-(oxan-4-ylmethoxy)benzoic acid
CID 62650307
5-bromo-3-methyl-2-(oxan-4-ylmethoxy)benzoic acid
CID 112620882
2-methyl-4-(oxan-4-ylmethoxy)benzoic acid
CID 81282466
methyl 2-amino-3-(oxan-4-ylmethoxy)benzoate
CID 113333341
oxan-4-ylmethyl 1,2,3,4-tetrahydroquinoline-5-carboxylate
CID 62383095
1-[3-(oxan-4-ylmethoxy)phenyl]propan-1-ol
CID 142795569
6-(oxan-4-ylmethoxy)pyridine-2-carboxylic acid
CID 55066392
ethyl 2-ethoxy-5-(oxan-4-ylmethyl)pyridine-3-carboxylate
CID 139329984
1-[3-fluoro-2-(oxan-4-ylmethoxy)phenyl]butan-2-amine
CID 115958778
3-methyl-2-[methyl(oxan-4-ylmethyl)amino]benzoic acid
CID 107112201
2,6-dimethyl-N-(oxan-4-ylmethyl)aniline
CID 62387138

Frequently Asked Questions

What is the IUPAC name of [5-ethyl-3-(3-hydroxypentyl)-2-pyridinyl]sulfamoyl 3-methyl-2-(oxan-4-ylmethoxy)benzoate?
The IUPAC name of [5-ethyl-3-(3-hydroxypentyl)-2-pyridinyl]sulfamoyl 3-methyl-2-(oxan-4-ylmethoxy)benzoate (CID 175375280) is [5-ethyl-3-(3-hydroxypentyl)-2-pyridinyl]sulfamoyl 3-methyl-2-(oxan-4-ylmethoxy)benzoate.
What is the SMILES notation for [5-ethyl-3-(3-hydroxypentyl)-2-pyridinyl]sulfamoyl 3-methyl-2-(oxan-4-ylmethoxy)benzoate?
The canonical SMILES for [5-ethyl-3-(3-hydroxypentyl)-2-pyridinyl]sulfamoyl 3-methyl-2-(oxan-4-ylmethoxy)benzoate is CCc1cnc(NS(=O)(=O)OC(=O)c2cccc(C)c2OCC2CCOCC2)c(CCC(O)CC)c1.
What is the InChIKey of [5-ethyl-3-(3-hydroxypentyl)-2-pyridinyl]sulfamoyl 3-methyl-2-(oxan-4-ylmethoxy)benzoate?
The InChIKey is RGYOTGXHEOXJKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N2O7S/c1-4-19-15-21(9-10-22(29)5-2)25(27-16-19)28-36(31,32)35-26(30)23-8-6-7-18(3)24(23)34-17-20-11-13-33-14-12-20/h6-8,15-16,20,22,29H,4-5,9-14,17H2,1-3H3,(H,27,28).
What are the key properties of [5-ethyl-3-(3-hydroxypentyl)-2-pyridinyl]sulfamoyl 3-methyl-2-(oxan-4-ylmethoxy)benzoate?
[5-ethyl-3-(3-hydroxypentyl)-2-pyridinyl]sulfamoyl 3-methyl-2-(oxan-4-ylmethoxy)benzoate has a molecular weight of 520.65 g/mol, XLogP of 3.98, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-ethyl-3-(3-hydroxypentyl)-2-pyridinyl]sulfamoyl 3-methyl-2-(oxan-4-ylmethoxy)benzoate is sourced from PubChem (CID 175375280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).