N-[2-[[2-hydroxy-3-[4-(methanesulfonamido)phenoxy]propyl]amino]ethyl]-4-imidazol-1-ylbenzamide

C22H27N5O5S — CID 14739883

IUPACN-[2-[[2-hydroxy-3-[4-(methanesulfonamido)phenoxy]propyl]amino]ethyl]-4-imidazol-1-ylbenzamide
SMILESCS(=O)(=O)Nc1ccc(OCC(O)CNCCNC(=O)c2ccc(-n3ccnc3)cc2)cc1
InChIInChI=1S/C22H27N5O5S/c1-33(30,31)26-18-4-8-21(9-5-18)32-15-20(28)14-23-10-11-25-22(29)17-2-6-19(7-3-17)27-13-12-24-16-27/h2-9,12-13,16,20,23,26,28H,10-11,14-15H2,1H3,(H,25,29)
InChIKeyBQOIBCUHZLZXDB-UHFFFAOYSA-N
MW473.56 g/mol
LogP1.00
Rot. Bonds12

About N-[2-[[2-hydroxy-3-[4-(methanesulfonamido)phenoxy]propyl]amino]ethyl]-4-imidazol-1-ylbenzamide

N-[2-[[2-hydroxy-3-[4-(methanesulfonamido)phenoxy]propyl]amino]ethyl]-4-imidazol-1-ylbenzamide (PubChem CID 14739883) has the molecular formula C22H27N5O5S and a molecular weight of 473.56 g/mol. Its IUPAC name is N-[2-[[2-hydroxy-3-[4-(methanesulfonamido)phenoxy]propyl]amino]ethyl]-4-imidazol-1-ylbenzamide.

Molecular Properties

Compound NameN-[2-[[2-hydroxy-3-[4-(methanesulfonamido)phenoxy]propyl]amino]ethyl]-4-imidazol-1-ylbenzamide
PubChem CID14739883
Molecular FormulaC22H27N5O5S
Molecular Weight473.56 g/mol
Exact Mass473.17
IUPAC NameN-[2-[[2-hydroxy-3-[4-(methanesulfonamido)phenoxy]propyl]amino]ethyl]-4-imidazol-1-ylbenzamide
SMILESCS(=O)(=O)Nc1ccc(OCC(O)CNCCNC(=O)c2ccc(-n3ccnc3)cc2)cc1
InChIInChI=1S/C22H27N5O5S/c1-33(30,31)26-18-4-8-21(9-5-18)32-15-20(28)14-23-10-11-25-22(29)17-2-6-19(7-3-17)27-13-12-24-16-27/h2-9,12-13,16,20,23,26,28H,10-11,14-15H2,1H3,(H,25,29)
InChIKeyBQOIBCUHZLZXDB-UHFFFAOYSA-N
XLogP1.00
TPSA134.58 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.56
LogP ≤ 51.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-hydroxy-3-[4-(methanesulfonamido)phenoxy]propyl]amino]ethyl]-4-imidazol-1-ylbenzamide?
The IUPAC name of N-[2-[[2-hydroxy-3-[4-(methanesulfonamido)phenoxy]propyl]amino]ethyl]-4-imidazol-1-ylbenzamide (CID 14739883) is N-[2-[[2-hydroxy-3-[4-(methanesulfonamido)phenoxy]propyl]amino]ethyl]-4-imidazol-1-ylbenzamide.
What is the SMILES notation for N-[2-[[2-hydroxy-3-[4-(methanesulfonamido)phenoxy]propyl]amino]ethyl]-4-imidazol-1-ylbenzamide?
The canonical SMILES for N-[2-[[2-hydroxy-3-[4-(methanesulfonamido)phenoxy]propyl]amino]ethyl]-4-imidazol-1-ylbenzamide is CS(=O)(=O)Nc1ccc(OCC(O)CNCCNC(=O)c2ccc(-n3ccnc3)cc2)cc1.
What is the InChIKey of N-[2-[[2-hydroxy-3-[4-(methanesulfonamido)phenoxy]propyl]amino]ethyl]-4-imidazol-1-ylbenzamide?
The InChIKey is BQOIBCUHZLZXDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O5S/c1-33(30,31)26-18-4-8-21(9-5-18)32-15-20(28)14-23-10-11-25-22(29)17-2-6-19(7-3-17)27-13-12-24-16-27/h2-9,12-13,16,20,23,26,28H,10-11,14-15H2,1H3,(H,25,29).
What are the key properties of N-[2-[[2-hydroxy-3-[4-(methanesulfonamido)phenoxy]propyl]amino]ethyl]-4-imidazol-1-ylbenzamide?
N-[2-[[2-hydroxy-3-[4-(methanesulfonamido)phenoxy]propyl]amino]ethyl]-4-imidazol-1-ylbenzamide has a molecular weight of 473.56 g/mol, XLogP of 1.00, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-hydroxy-3-[4-(methanesulfonamido)phenoxy]propyl]amino]ethyl]-4-imidazol-1-ylbenzamide is sourced from PubChem (CID 14739883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).