N-ethyl-4-[(6-fluoroquinolin-8-yl)sulfonylamino]-N-(3-hydroxy-3-phenylpropyl)benzamide

C27H26FN3O4S — CID 123673833

IUPACN-ethyl-4-[(6-fluoroquinolin-8-yl)sulfonylamino]-N-(3-hydroxy-3-phenylpropyl)benzamide
SMILESCCN(CCC(O)c1ccccc1)C(=O)c1ccc(NS(=O)(=O)c2cc(F)cc3cccnc23)cc1
InChIInChI=1S/C27H26FN3O4S/c1-2-31(16-14-24(32)19-7-4-3-5-8-19)27(33)20-10-12-23(13-11-20)30-36(34,35)25-18-22(28)17-21-9-6-15-29-26(21)25/h3-13,15,17-18,24,30,32H,2,14,16H2,1H3
InChIKeyRJQAKGDOFDSJPE-UHFFFAOYSA-N
MW507.59 g/mol
LogP4.76
Rot. Bonds9

About N-ethyl-4-[(6-fluoroquinolin-8-yl)sulfonylamino]-N-(3-hydroxy-3-phenylpropyl)benzamide

N-ethyl-4-[(6-fluoroquinolin-8-yl)sulfonylamino]-N-(3-hydroxy-3-phenylpropyl)benzamide (PubChem CID 123673833) has the molecular formula C27H26FN3O4S and a molecular weight of 507.59 g/mol. Its IUPAC name is N-ethyl-4-[(6-fluoroquinolin-8-yl)sulfonylamino]-N-(3-hydroxy-3-phenylpropyl)benzamide.

Molecular Properties

Compound NameN-ethyl-4-[(6-fluoroquinolin-8-yl)sulfonylamino]-N-(3-hydroxy-3-phenylpropyl)benzamide
PubChem CID123673833
Molecular FormulaC27H26FN3O4S
Molecular Weight507.59 g/mol
Exact Mass507.16
IUPAC NameN-ethyl-4-[(6-fluoroquinolin-8-yl)sulfonylamino]-N-(3-hydroxy-3-phenylpropyl)benzamide
SMILESCCN(CCC(O)c1ccccc1)C(=O)c1ccc(NS(=O)(=O)c2cc(F)cc3cccnc23)cc1
InChIInChI=1S/C27H26FN3O4S/c1-2-31(16-14-24(32)19-7-4-3-5-8-19)27(33)20-10-12-23(13-11-20)30-36(34,35)25-18-22(28)17-21-9-6-15-29-26(21)25/h3-13,15,17-18,24,30,32H,2,14,16H2,1H3
InChIKeyRJQAKGDOFDSJPE-UHFFFAOYSA-N
XLogP4.76
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.59
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-[(6-fluoroquinolin-8-yl)sulfonylamino]-N-(3-hydroxy-3-phenylpropyl)benzamide?
The IUPAC name of N-ethyl-4-[(6-fluoroquinolin-8-yl)sulfonylamino]-N-(3-hydroxy-3-phenylpropyl)benzamide (CID 123673833) is N-ethyl-4-[(6-fluoroquinolin-8-yl)sulfonylamino]-N-(3-hydroxy-3-phenylpropyl)benzamide.
What is the SMILES notation for N-ethyl-4-[(6-fluoroquinolin-8-yl)sulfonylamino]-N-(3-hydroxy-3-phenylpropyl)benzamide?
The canonical SMILES for N-ethyl-4-[(6-fluoroquinolin-8-yl)sulfonylamino]-N-(3-hydroxy-3-phenylpropyl)benzamide is CCN(CCC(O)c1ccccc1)C(=O)c1ccc(NS(=O)(=O)c2cc(F)cc3cccnc23)cc1.
What is the InChIKey of N-ethyl-4-[(6-fluoroquinolin-8-yl)sulfonylamino]-N-(3-hydroxy-3-phenylpropyl)benzamide?
The InChIKey is RJQAKGDOFDSJPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN3O4S/c1-2-31(16-14-24(32)19-7-4-3-5-8-19)27(33)20-10-12-23(13-11-20)30-36(34,35)25-18-22(28)17-21-9-6-15-29-26(21)25/h3-13,15,17-18,24,30,32H,2,14,16H2,1H3.
What are the key properties of N-ethyl-4-[(6-fluoroquinolin-8-yl)sulfonylamino]-N-(3-hydroxy-3-phenylpropyl)benzamide?
N-ethyl-4-[(6-fluoroquinolin-8-yl)sulfonylamino]-N-(3-hydroxy-3-phenylpropyl)benzamide has a molecular weight of 507.59 g/mol, XLogP of 4.76, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-[(6-fluoroquinolin-8-yl)sulfonylamino]-N-(3-hydroxy-3-phenylpropyl)benzamide is sourced from PubChem (CID 123673833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).