N-[4-[5-(1-hydroxy-9-oxoxanthen-3-yl)oxypentylsulfonylamino]phenyl]acetamide

C26H26N2O7S — CID 175126976

IUPACN-[4-[5-(1-hydroxy-9-oxoxanthen-3-yl)oxypentylsulfonylamino]phenyl]acetamide
SMILESCC(=O)Nc1ccc(NS(=O)(=O)CCCCCOc2cc(O)c3c(=O)c4ccccc4oc3c2)cc1
InChIInChI=1S/C26H26N2O7S/c1-17(29)27-18-9-11-19(12-10-18)28-36(32,33)14-6-2-5-13-34-20-15-22(30)25-24(16-20)35-23-8-4-3-7-21(23)26(25)31/h3-4,7-12,15-16,28,30H,2,5-6,13-14H2,1H3,(H,27,29)
InChIKeyOROWNUXLCZHATF-UHFFFAOYSA-N
MW510.57 g/mol
LogP4.60
Rot. Bonds10

About N-[4-[5-(1-hydroxy-9-oxoxanthen-3-yl)oxypentylsulfonylamino]phenyl]acetamide

N-[4-[5-(1-hydroxy-9-oxoxanthen-3-yl)oxypentylsulfonylamino]phenyl]acetamide (PubChem CID 175126976) has the molecular formula C26H26N2O7S and a molecular weight of 510.57 g/mol. Its IUPAC name is N-[4-[5-(1-hydroxy-9-oxoxanthen-3-yl)oxypentylsulfonylamino]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[5-(1-hydroxy-9-oxoxanthen-3-yl)oxypentylsulfonylamino]phenyl]acetamide
PubChem CID175126976
Molecular FormulaC26H26N2O7S
Molecular Weight510.57 g/mol
Exact Mass510.15
IUPAC NameN-[4-[5-(1-hydroxy-9-oxoxanthen-3-yl)oxypentylsulfonylamino]phenyl]acetamide
SMILESCC(=O)Nc1ccc(NS(=O)(=O)CCCCCOc2cc(O)c3c(=O)c4ccccc4oc3c2)cc1
InChIInChI=1S/C26H26N2O7S/c1-17(29)27-18-9-11-19(12-10-18)28-36(32,33)14-6-2-5-13-34-20-15-22(30)25-24(16-20)35-23-8-4-3-7-21(23)26(25)31/h3-4,7-12,15-16,28,30H,2,5-6,13-14H2,1H3,(H,27,29)
InChIKeyOROWNUXLCZHATF-UHFFFAOYSA-N
XLogP4.60
TPSA134.94 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.57
LogP ≤ 54.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[5-(1-hydroxy-9-oxoxanthen-3-yl)oxypentylsulfonylamino]phenyl]acetamide?
The IUPAC name of N-[4-[5-(1-hydroxy-9-oxoxanthen-3-yl)oxypentylsulfonylamino]phenyl]acetamide (CID 175126976) is N-[4-[5-(1-hydroxy-9-oxoxanthen-3-yl)oxypentylsulfonylamino]phenyl]acetamide.
What is the SMILES notation for N-[4-[5-(1-hydroxy-9-oxoxanthen-3-yl)oxypentylsulfonylamino]phenyl]acetamide?
The canonical SMILES for N-[4-[5-(1-hydroxy-9-oxoxanthen-3-yl)oxypentylsulfonylamino]phenyl]acetamide is CC(=O)Nc1ccc(NS(=O)(=O)CCCCCOc2cc(O)c3c(=O)c4ccccc4oc3c2)cc1.
What is the InChIKey of N-[4-[5-(1-hydroxy-9-oxoxanthen-3-yl)oxypentylsulfonylamino]phenyl]acetamide?
The InChIKey is OROWNUXLCZHATF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O7S/c1-17(29)27-18-9-11-19(12-10-18)28-36(32,33)14-6-2-5-13-34-20-15-22(30)25-24(16-20)35-23-8-4-3-7-21(23)26(25)31/h3-4,7-12,15-16,28,30H,2,5-6,13-14H2,1H3,(H,27,29).
What are the key properties of N-[4-[5-(1-hydroxy-9-oxoxanthen-3-yl)oxypentylsulfonylamino]phenyl]acetamide?
N-[4-[5-(1-hydroxy-9-oxoxanthen-3-yl)oxypentylsulfonylamino]phenyl]acetamide has a molecular weight of 510.57 g/mol, XLogP of 4.60, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-(1-hydroxy-9-oxoxanthen-3-yl)oxypentylsulfonylamino]phenyl]acetamide is sourced from PubChem (CID 175126976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).