N-[4-[4-[[ethyl(2-hydroxyethyl)amino]methyl]phenyl]phenyl]quinoline-8-sulfonamide

C26H27N3O3S — CID 44530133

IUPACN-[4-[4-[[ethyl(2-hydroxyethyl)amino]methyl]phenyl]phenyl]quinoline-8-sulfonamide
SMILESCCN(CCO)Cc1ccc(-c2ccc(NS(=O)(=O)c3cccc4cccnc34)cc2)cc1
InChIInChI=1S/C26H27N3O3S/c1-2-29(17-18-30)19-20-8-10-21(11-9-20)22-12-14-24(15-13-22)28-33(31,32)25-7-3-5-23-6-4-16-27-26(23)25/h3-16,28,30H,2,17-19H2,1H3
InChIKeyOYIYNOCAFUMEOC-UHFFFAOYSA-N
MW461.59 g/mol
LogP4.52
Rot. Bonds9

About N-[4-[4-[[ethyl(2-hydroxyethyl)amino]methyl]phenyl]phenyl]quinoline-8-sulfonamide

N-[4-[4-[[ethyl(2-hydroxyethyl)amino]methyl]phenyl]phenyl]quinoline-8-sulfonamide (PubChem CID 44530133) has the molecular formula C26H27N3O3S and a molecular weight of 461.59 g/mol. Its IUPAC name is N-[4-[4-[[ethyl(2-hydroxyethyl)amino]methyl]phenyl]phenyl]quinoline-8-sulfonamide.

Molecular Properties

Compound NameN-[4-[4-[[ethyl(2-hydroxyethyl)amino]methyl]phenyl]phenyl]quinoline-8-sulfonamide
PubChem CID44530133
Molecular FormulaC26H27N3O3S
Molecular Weight461.59 g/mol
Exact Mass461.18
IUPAC NameN-[4-[4-[[ethyl(2-hydroxyethyl)amino]methyl]phenyl]phenyl]quinoline-8-sulfonamide
SMILESCCN(CCO)Cc1ccc(-c2ccc(NS(=O)(=O)c3cccc4cccnc34)cc2)cc1
InChIInChI=1S/C26H27N3O3S/c1-2-29(17-18-30)19-20-8-10-21(11-9-20)22-12-14-24(15-13-22)28-33(31,32)25-7-3-5-23-6-4-16-27-26(23)25/h3-16,28,30H,2,17-19H2,1H3
InChIKeyOYIYNOCAFUMEOC-UHFFFAOYSA-N
XLogP4.52
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.59
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[[ethyl(2-hydroxyethyl)amino]methyl]phenyl]phenyl]quinoline-8-sulfonamide?
The IUPAC name of N-[4-[4-[[ethyl(2-hydroxyethyl)amino]methyl]phenyl]phenyl]quinoline-8-sulfonamide (CID 44530133) is N-[4-[4-[[ethyl(2-hydroxyethyl)amino]methyl]phenyl]phenyl]quinoline-8-sulfonamide.
What is the SMILES notation for N-[4-[4-[[ethyl(2-hydroxyethyl)amino]methyl]phenyl]phenyl]quinoline-8-sulfonamide?
The canonical SMILES for N-[4-[4-[[ethyl(2-hydroxyethyl)amino]methyl]phenyl]phenyl]quinoline-8-sulfonamide is CCN(CCO)Cc1ccc(-c2ccc(NS(=O)(=O)c3cccc4cccnc34)cc2)cc1.
What is the InChIKey of N-[4-[4-[[ethyl(2-hydroxyethyl)amino]methyl]phenyl]phenyl]quinoline-8-sulfonamide?
The InChIKey is OYIYNOCAFUMEOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O3S/c1-2-29(17-18-30)19-20-8-10-21(11-9-20)22-12-14-24(15-13-22)28-33(31,32)25-7-3-5-23-6-4-16-27-26(23)25/h3-16,28,30H,2,17-19H2,1H3.
What are the key properties of N-[4-[4-[[ethyl(2-hydroxyethyl)amino]methyl]phenyl]phenyl]quinoline-8-sulfonamide?
N-[4-[4-[[ethyl(2-hydroxyethyl)amino]methyl]phenyl]phenyl]quinoline-8-sulfonamide has a molecular weight of 461.59 g/mol, XLogP of 4.52, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[[ethyl(2-hydroxyethyl)amino]methyl]phenyl]phenyl]quinoline-8-sulfonamide is sourced from PubChem (CID 44530133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).