N-[2-[2-(4-cyanophenyl)ethyl]-1,3-benzoxazol-5-yl]quinoline-8-sulfonamide

C25H18N4O3S — CID 23296521

IUPACN-[2-[2-(4-cyanophenyl)ethyl]-1,3-benzoxazol-5-yl]quinoline-8-sulfonamide
SMILESN#Cc1ccc(CCc2nc3cc(NS(=O)(=O)c4cccc5cccnc45)ccc3o2)cc1
InChIInChI=1S/C25H18N4O3S/c26-16-18-8-6-17(7-9-18)10-13-24-28-21-15-20(11-12-22(21)32-24)29-33(30,31)23-5-1-3-19-4-2-14-27-25(19)23/h1-9,11-12,14-15,29H,10,13H2
InChIKeyPUOGLPBGZNWKEL-UHFFFAOYSA-N
MW454.51 g/mol
LogP4.83
Rot. Bonds6

About N-[2-[2-(4-cyanophenyl)ethyl]-1,3-benzoxazol-5-yl]quinoline-8-sulfonamide

N-[2-[2-(4-cyanophenyl)ethyl]-1,3-benzoxazol-5-yl]quinoline-8-sulfonamide (PubChem CID 23296521) has the molecular formula C25H18N4O3S and a molecular weight of 454.51 g/mol. Its IUPAC name is N-[2-[2-(4-cyanophenyl)ethyl]-1,3-benzoxazol-5-yl]quinoline-8-sulfonamide.

Molecular Properties

Compound NameN-[2-[2-(4-cyanophenyl)ethyl]-1,3-benzoxazol-5-yl]quinoline-8-sulfonamide
PubChem CID23296521
Molecular FormulaC25H18N4O3S
Molecular Weight454.51 g/mol
Exact Mass454.11
IUPAC NameN-[2-[2-(4-cyanophenyl)ethyl]-1,3-benzoxazol-5-yl]quinoline-8-sulfonamide
SMILESN#Cc1ccc(CCc2nc3cc(NS(=O)(=O)c4cccc5cccnc45)ccc3o2)cc1
InChIInChI=1S/C25H18N4O3S/c26-16-18-8-6-17(7-9-18)10-13-24-28-21-15-20(11-12-22(21)32-24)29-33(30,31)23-5-1-3-19-4-2-14-27-25(19)23/h1-9,11-12,14-15,29H,10,13H2
InChIKeyPUOGLPBGZNWKEL-UHFFFAOYSA-N
XLogP4.83
TPSA108.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.51
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-[3-(4-cyanophenyl)propanoyl]-1-methylindol-5-yl]quinoline-8-sulfonamide
CID 54087620
N-[4-(cyanomethyl)phenyl]quinoline-8-sulfonamide
CID 74225429
2-(4-cyanophenyl)-N-quinolin-8-ylsulfonylacetamide
CID 167985202
N-(4-bromophenyl)quinoline-8-sulfonamide
CID 3423367
methyl 2-methyl-5-(quinolin-8-ylsulfonylamino)-1-benzofuran-3-carboxylate
CID 7339253
N-[4-[[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methyl]phenyl]quinoline-8-sulfonamide
CID 123344778
N-[4-[(R)-methylsulfinyl]phenyl]quinoline-8-sulfonamide
CID 95781119
N-(4-formylphenyl)quinoline-8-sulfonamide
CID 121290762
N-(3-methyl-4-propan-2-ylphenyl)quinoline-8-sulfonamide
CID 5095146
N-[4-(quinolin-8-ylsulfonylamino)phenyl]acetamide
CID 2443922
N-[(8S)-8-(2-methylbutan-2-yl)-6,7,8,9-tetrahydrodibenzofuran-2-yl]quinoline-8-sulfonamide
CID 7934673
N-[4-(trifluoromethoxy)phenyl]quinoline-8-sulfonamide
CID 4259954

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(4-cyanophenyl)ethyl]-1,3-benzoxazol-5-yl]quinoline-8-sulfonamide?
The IUPAC name of N-[2-[2-(4-cyanophenyl)ethyl]-1,3-benzoxazol-5-yl]quinoline-8-sulfonamide (CID 23296521) is N-[2-[2-(4-cyanophenyl)ethyl]-1,3-benzoxazol-5-yl]quinoline-8-sulfonamide.
What is the SMILES notation for N-[2-[2-(4-cyanophenyl)ethyl]-1,3-benzoxazol-5-yl]quinoline-8-sulfonamide?
The canonical SMILES for N-[2-[2-(4-cyanophenyl)ethyl]-1,3-benzoxazol-5-yl]quinoline-8-sulfonamide is N#Cc1ccc(CCc2nc3cc(NS(=O)(=O)c4cccc5cccnc45)ccc3o2)cc1.
What is the InChIKey of N-[2-[2-(4-cyanophenyl)ethyl]-1,3-benzoxazol-5-yl]quinoline-8-sulfonamide?
The InChIKey is PUOGLPBGZNWKEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18N4O3S/c26-16-18-8-6-17(7-9-18)10-13-24-28-21-15-20(11-12-22(21)32-24)29-33(30,31)23-5-1-3-19-4-2-14-27-25(19)23/h1-9,11-12,14-15,29H,10,13H2.
What are the key properties of N-[2-[2-(4-cyanophenyl)ethyl]-1,3-benzoxazol-5-yl]quinoline-8-sulfonamide?
N-[2-[2-(4-cyanophenyl)ethyl]-1,3-benzoxazol-5-yl]quinoline-8-sulfonamide has a molecular weight of 454.51 g/mol, XLogP of 4.83, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(4-cyanophenyl)ethyl]-1,3-benzoxazol-5-yl]quinoline-8-sulfonamide is sourced from PubChem (CID 23296521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).