N-[2-[[3-[(5-ethyl-2-methoxyphenyl)sulfonylamino]-4-methoxy-1,2-benzoxazol-6-yl]methoxy]ethyl]prop-2-ynamide

C23H25N3O7S — CID 169078811

IUPACN-[2-[[3-[(5-ethyl-2-methoxyphenyl)sulfonylamino]-4-methoxy-1,2-benzoxazol-6-yl]methoxy]ethyl]prop-2-ynamide
SMILESC#CC(=O)NCCOCc1cc(OC)c2c(NS(=O)(=O)c3cc(CC)ccc3OC)noc2c1
InChIInChI=1S/C23H25N3O7S/c1-5-15-7-8-17(30-3)20(13-15)34(28,29)26-23-22-18(31-4)11-16(12-19(22)33-25-23)14-32-10-9-24-21(27)6-2/h2,7-8,11-13H,5,9-10,14H2,1,3-4H3,(H,24,27)(H,25,26)
InChIKeyHLFSDMLCTWVJGV-UHFFFAOYSA-N
MW487.53 g/mol
LogP2.47
Rot. Bonds11

About N-[2-[[3-[(5-ethyl-2-methoxyphenyl)sulfonylamino]-4-methoxy-1,2-benzoxazol-6-yl]methoxy]ethyl]prop-2-ynamide

N-[2-[[3-[(5-ethyl-2-methoxyphenyl)sulfonylamino]-4-methoxy-1,2-benzoxazol-6-yl]methoxy]ethyl]prop-2-ynamide (PubChem CID 169078811) has the molecular formula C23H25N3O7S and a molecular weight of 487.53 g/mol. Its IUPAC name is N-[2-[[3-[(5-ethyl-2-methoxyphenyl)sulfonylamino]-4-methoxy-1,2-benzoxazol-6-yl]methoxy]ethyl]prop-2-ynamide.

Molecular Properties

Compound NameN-[2-[[3-[(5-ethyl-2-methoxyphenyl)sulfonylamino]-4-methoxy-1,2-benzoxazol-6-yl]methoxy]ethyl]prop-2-ynamide
PubChem CID169078811
Molecular FormulaC23H25N3O7S
Molecular Weight487.53 g/mol
Exact Mass487.14
IUPAC NameN-[2-[[3-[(5-ethyl-2-methoxyphenyl)sulfonylamino]-4-methoxy-1,2-benzoxazol-6-yl]methoxy]ethyl]prop-2-ynamide
SMILESC#CC(=O)NCCOCc1cc(OC)c2c(NS(=O)(=O)c3cc(CC)ccc3OC)noc2c1
InChIInChI=1S/C23H25N3O7S/c1-5-15-7-8-17(30-3)20(13-15)34(28,29)26-23-22-18(31-4)11-16(12-19(22)33-25-23)14-32-10-9-24-21(27)6-2/h2,7-8,11-13H,5,9-10,14H2,1,3-4H3,(H,24,27)(H,25,26)
InChIKeyHLFSDMLCTWVJGV-UHFFFAOYSA-N
XLogP2.47
TPSA128.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.53
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[6-(5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-1-ylmethyl)-4-methoxy-1,2-benzoxazol-3-yl]-5-ethyl-2-methoxybenzenesulfonamide
CID 170149960
N-[1-[[4-methoxy-3-[(2-methoxyphenyl)sulfonylamino]-1,2-benzoxazol-6-yl]methyl]pyrrolidin-3-yl]prop-2-ynamide
CID 169078763
2-methoxy-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide
CID 155411211
N-(6-ethoxy-1,2-benzoxazol-3-yl)-5-ethyl-2-methoxybenzenesulfonamide
CID 146288847
3-methoxy-4-[[4-methoxy-6-[[4-[(prop-2-ynoylamino)methyl]pyrazol-1-yl]methyl]-1,2-benzoxazol-3-yl]sulfamoyl]-2-methylbenzoic acid
CID 170168999
methyl 4-methoxy-3-[[4-methoxy-6-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrazol-1-yl]methyl]-1,2-benzoxazol-3-yl]sulfamoyl]benzoate
CID 169078886
2-methoxy-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-5-(oxetan-3-yl)benzenesulfonamide
CID 172528014
2-ethoxy-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide
CID 155654736
5-ethyl-2-methoxy-N-[5-(1-methylpyrazol-4-yl)-1,2-benzoxazol-3-yl]benzenesulfonamide
CID 146289029
tert-butyl 1-[[3-[(5-ethyl-2-methoxyphenyl)sulfonylamino]-4-methyl-1,2-benzoxazol-6-yl]methyl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carboxylate
CID 170148719
2-fluoro-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-5-methylbenzenesulfonamide
CID 155423001
N-[[1-[[4-cyclopropyloxy-3-[(2-methylphenyl)sulfonylamino]-1,2-benzoxazol-6-yl]methyl]pyrazol-4-yl]methyl]prop-2-ynamide
CID 170148585

Frequently Asked Questions

What is the IUPAC name of N-[2-[[3-[(5-ethyl-2-methoxyphenyl)sulfonylamino]-4-methoxy-1,2-benzoxazol-6-yl]methoxy]ethyl]prop-2-ynamide?
The IUPAC name of N-[2-[[3-[(5-ethyl-2-methoxyphenyl)sulfonylamino]-4-methoxy-1,2-benzoxazol-6-yl]methoxy]ethyl]prop-2-ynamide (CID 169078811) is N-[2-[[3-[(5-ethyl-2-methoxyphenyl)sulfonylamino]-4-methoxy-1,2-benzoxazol-6-yl]methoxy]ethyl]prop-2-ynamide.
What is the SMILES notation for N-[2-[[3-[(5-ethyl-2-methoxyphenyl)sulfonylamino]-4-methoxy-1,2-benzoxazol-6-yl]methoxy]ethyl]prop-2-ynamide?
The canonical SMILES for N-[2-[[3-[(5-ethyl-2-methoxyphenyl)sulfonylamino]-4-methoxy-1,2-benzoxazol-6-yl]methoxy]ethyl]prop-2-ynamide is C#CC(=O)NCCOCc1cc(OC)c2c(NS(=O)(=O)c3cc(CC)ccc3OC)noc2c1.
What is the InChIKey of N-[2-[[3-[(5-ethyl-2-methoxyphenyl)sulfonylamino]-4-methoxy-1,2-benzoxazol-6-yl]methoxy]ethyl]prop-2-ynamide?
The InChIKey is HLFSDMLCTWVJGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O7S/c1-5-15-7-8-17(30-3)20(13-15)34(28,29)26-23-22-18(31-4)11-16(12-19(22)33-25-23)14-32-10-9-24-21(27)6-2/h2,7-8,11-13H,5,9-10,14H2,1,3-4H3,(H,24,27)(H,25,26).
What are the key properties of N-[2-[[3-[(5-ethyl-2-methoxyphenyl)sulfonylamino]-4-methoxy-1,2-benzoxazol-6-yl]methoxy]ethyl]prop-2-ynamide?
N-[2-[[3-[(5-ethyl-2-methoxyphenyl)sulfonylamino]-4-methoxy-1,2-benzoxazol-6-yl]methoxy]ethyl]prop-2-ynamide has a molecular weight of 487.53 g/mol, XLogP of 2.47, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[3-[(5-ethyl-2-methoxyphenyl)sulfonylamino]-4-methoxy-1,2-benzoxazol-6-yl]methoxy]ethyl]prop-2-ynamide is sourced from PubChem (CID 169078811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).