N-ethyl-N-[3-hydroxy-3-[3-(trifluoromethoxy)phenyl]butyl]-4-(quinolin-8-ylsulfonylamino)benzamide

C29H28F3N3O5S — CID 123652352

IUPACN-ethyl-N-[3-hydroxy-3-[3-(trifluoromethoxy)phenyl]butyl]-4-(quinolin-8-ylsulfonylamino)benzamide
SMILESCCN(CCC(C)(O)c1cccc(OC(F)(F)F)c1)C(=O)c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1
InChIInChI=1S/C29H28F3N3O5S/c1-3-35(18-16-28(2,37)22-9-5-10-24(19-22)40-29(30,31)32)27(36)21-12-14-23(15-13-21)34-41(38,39)25-11-4-7-20-8-6-17-33-26(20)25/h4-15,17,19,34,37H,3,16,18H2,1-2H3
InChIKeyOMPBLUMKNHKZGJ-UHFFFAOYSA-N
MW587.62 g/mol
LogP5.69
Rot. Bonds10

About N-ethyl-N-[3-hydroxy-3-[3-(trifluoromethoxy)phenyl]butyl]-4-(quinolin-8-ylsulfonylamino)benzamide

N-ethyl-N-[3-hydroxy-3-[3-(trifluoromethoxy)phenyl]butyl]-4-(quinolin-8-ylsulfonylamino)benzamide (PubChem CID 123652352) has the molecular formula C29H28F3N3O5S and a molecular weight of 587.62 g/mol. Its IUPAC name is N-ethyl-N-[3-hydroxy-3-[3-(trifluoromethoxy)phenyl]butyl]-4-(quinolin-8-ylsulfonylamino)benzamide.

Molecular Properties

Compound NameN-ethyl-N-[3-hydroxy-3-[3-(trifluoromethoxy)phenyl]butyl]-4-(quinolin-8-ylsulfonylamino)benzamide
PubChem CID123652352
Molecular FormulaC29H28F3N3O5S
Molecular Weight587.62 g/mol
Exact Mass587.17
IUPAC NameN-ethyl-N-[3-hydroxy-3-[3-(trifluoromethoxy)phenyl]butyl]-4-(quinolin-8-ylsulfonylamino)benzamide
SMILESCCN(CCC(C)(O)c1cccc(OC(F)(F)F)c1)C(=O)c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1
InChIInChI=1S/C29H28F3N3O5S/c1-3-35(18-16-28(2,37)22-9-5-10-24(19-22)40-29(30,31)32)27(36)21-12-14-23(15-13-21)34-41(38,39)25-11-4-7-20-8-6-17-33-26(20)25/h4-15,17,19,34,37H,3,16,18H2,1-2H3
InChIKeyOMPBLUMKNHKZGJ-UHFFFAOYSA-N
XLogP5.69
TPSA108.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.62
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-(trifluoromethoxy)phenyl]quinoline-8-sulfonamide
CID 4259954
N-[2-[N-ethyl-2-(trifluoromethoxy)anilino]ethyl]-N-methyl-4-(quinolin-8-ylsulfonylamino)benzamide
CID 170396328
2-(diethylamino)ethyl 4-(quinolin-8-ylsulfonylamino)benzoate
CID 22204194
N-[3-(ethoxymethyl)-3-hydroxypentyl]-N-methyl-4-(quinolin-8-ylsulfonylamino)benzamide
CID 146582525
N-ethyl-3-methoxy-N-[2-[methyl-(2-methyl-2-phenylpropyl)amino]ethyl]-4-(quinolin-8-ylsulfonylamino)benzamide
CID 134404583
N-ethyl-4-[(6-fluoroquinolin-8-yl)sulfonylamino]-N-(3-hydroxy-3-phenylpropyl)benzamide
CID 123673833
[4-(quinolin-8-ylsulfonylamino)phenyl] propanoate
CID 59635021
4-[(2-chloro-3-pyridinyl)sulfonylamino]-N,N-diethylbenzamide
CID 24621380
N-[4-[4-[[2-(dimethylamino)ethyl-ethylamino]methyl]phenyl]phenyl]quinoline-8-sulfonamide;2,2,2-trifluoroacetic acid
CID 44530292
N-[3-(2-chlorophenyl)propyl]-N-ethyl-2-methyl-4-(quinolin-8-ylsulfonylamino)benzamide
CID 123897685
N-[4-(quinolin-8-ylsulfonylamino)phenyl]acetamide
CID 2443922
N-[4-[4-[2-(trifluoromethoxy)phenyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 59635215

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[3-hydroxy-3-[3-(trifluoromethoxy)phenyl]butyl]-4-(quinolin-8-ylsulfonylamino)benzamide?
The IUPAC name of N-ethyl-N-[3-hydroxy-3-[3-(trifluoromethoxy)phenyl]butyl]-4-(quinolin-8-ylsulfonylamino)benzamide (CID 123652352) is N-ethyl-N-[3-hydroxy-3-[3-(trifluoromethoxy)phenyl]butyl]-4-(quinolin-8-ylsulfonylamino)benzamide.
What is the SMILES notation for N-ethyl-N-[3-hydroxy-3-[3-(trifluoromethoxy)phenyl]butyl]-4-(quinolin-8-ylsulfonylamino)benzamide?
The canonical SMILES for N-ethyl-N-[3-hydroxy-3-[3-(trifluoromethoxy)phenyl]butyl]-4-(quinolin-8-ylsulfonylamino)benzamide is CCN(CCC(C)(O)c1cccc(OC(F)(F)F)c1)C(=O)c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1.
What is the InChIKey of N-ethyl-N-[3-hydroxy-3-[3-(trifluoromethoxy)phenyl]butyl]-4-(quinolin-8-ylsulfonylamino)benzamide?
The InChIKey is OMPBLUMKNHKZGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F3N3O5S/c1-3-35(18-16-28(2,37)22-9-5-10-24(19-22)40-29(30,31)32)27(36)21-12-14-23(15-13-21)34-41(38,39)25-11-4-7-20-8-6-17-33-26(20)25/h4-15,17,19,34,37H,3,16,18H2,1-2H3.
What are the key properties of N-ethyl-N-[3-hydroxy-3-[3-(trifluoromethoxy)phenyl]butyl]-4-(quinolin-8-ylsulfonylamino)benzamide?
N-ethyl-N-[3-hydroxy-3-[3-(trifluoromethoxy)phenyl]butyl]-4-(quinolin-8-ylsulfonylamino)benzamide has a molecular weight of 587.62 g/mol, XLogP of 5.69, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[3-hydroxy-3-[3-(trifluoromethoxy)phenyl]butyl]-4-(quinolin-8-ylsulfonylamino)benzamide is sourced from PubChem (CID 123652352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).