N-[4-[2-[[2-hydroxy-3-(2-phenylmethoxyphenoxy)propyl]amino]ethyl]phenyl]quinoline-8-sulfonamide

C33H33N3O5S — CID 19384987

IUPACN-[4-[2-[[2-hydroxy-3-(2-phenylmethoxyphenoxy)propyl]amino]ethyl]phenyl]quinoline-8-sulfonamide
SMILESO=S(=O)(Nc1ccc(CCNCC(O)COc2ccccc2OCc2ccccc2)cc1)c1cccc2cccnc12
InChIInChI=1S/C33H33N3O5S/c37-29(24-41-31-13-5-4-12-30(31)40-23-26-8-2-1-3-9-26)22-34-21-19-25-15-17-28(18-16-25)36-42(38,39)32-14-6-10-27-11-7-20-35-33(27)32/h1-18,20,29,34,36-37H,19,21-24H2
InChIKeyXOBFCQBZBVXOMA-UHFFFAOYSA-N
MW583.71 g/mol
LogP5.19
Rot. Bonds14

About N-[4-[2-[[2-hydroxy-3-(2-phenylmethoxyphenoxy)propyl]amino]ethyl]phenyl]quinoline-8-sulfonamide

N-[4-[2-[[2-hydroxy-3-(2-phenylmethoxyphenoxy)propyl]amino]ethyl]phenyl]quinoline-8-sulfonamide (PubChem CID 19384987) has the molecular formula C33H33N3O5S and a molecular weight of 583.71 g/mol. Its IUPAC name is N-[4-[2-[[2-hydroxy-3-(2-phenylmethoxyphenoxy)propyl]amino]ethyl]phenyl]quinoline-8-sulfonamide.

Molecular Properties

Compound NameN-[4-[2-[[2-hydroxy-3-(2-phenylmethoxyphenoxy)propyl]amino]ethyl]phenyl]quinoline-8-sulfonamide
PubChem CID19384987
Molecular FormulaC33H33N3O5S
Molecular Weight583.71 g/mol
Exact Mass583.21
IUPAC NameN-[4-[2-[[2-hydroxy-3-(2-phenylmethoxyphenoxy)propyl]amino]ethyl]phenyl]quinoline-8-sulfonamide
SMILESO=S(=O)(Nc1ccc(CCNCC(O)COc2ccccc2OCc2ccccc2)cc1)c1cccc2cccnc12
InChIInChI=1S/C33H33N3O5S/c37-29(24-41-31-13-5-4-12-30(31)40-23-26-8-2-1-3-9-26)22-34-21-19-25-15-17-28(18-16-25)36-42(38,39)32-14-6-10-27-11-7-20-35-33(27)32/h1-18,20,29,34,36-37H,19,21-24H2
InChIKeyXOBFCQBZBVXOMA-UHFFFAOYSA-N
XLogP5.19
TPSA109.78 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.71
LogP ≤ 55.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[2-[[2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]phenyl]quinoline-8-sulfonamide
CID 19385017
N-[4-[2-[[2-hydroxy-3-(2-phenylmethoxyphenoxy)propyl]amino]ethyl]phenyl]naphthalene-2-sulfonamide
CID 19384980
4-tert-butyl-N-[4-[2-[[(2S)-2-hydroxy-3-pyridin-3-yloxypropyl]amino]ethyl]phenyl]benzenesulfonamide
CID 59879609
N-[4-(cyanomethyl)phenyl]quinoline-8-sulfonamide
CID 74225429
N-(4-formylphenyl)quinoline-8-sulfonamide
CID 121290762
N-(4-bromophenyl)quinoline-8-sulfonamide
CID 3423367
N-[4-[(2S)-2-hydroxy-3-[2-(4-hydroxyphenyl)ethylamino]propoxy]phenyl]methanesulfonamide
CID 25107693
1-[2-[(4-chloro-3-methyl-1,2-oxazol-5-yl)methoxy]phenoxy]-3-(2-phenylethylamino)propan-2-ol
CID 24843477
N-[4-(quinolin-8-ylsulfonylamino)phenyl]acetamide
CID 2443922
cyclohexyl 4-(quinolin-8-ylsulfonylamino)benzoate
CID 7573617
N-[4-(trifluoromethoxy)phenyl]quinoline-8-sulfonamide
CID 4259954
N-[4-[[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methyl]phenyl]quinoline-8-sulfonamide
CID 123344778

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[[2-hydroxy-3-(2-phenylmethoxyphenoxy)propyl]amino]ethyl]phenyl]quinoline-8-sulfonamide?
The IUPAC name of N-[4-[2-[[2-hydroxy-3-(2-phenylmethoxyphenoxy)propyl]amino]ethyl]phenyl]quinoline-8-sulfonamide (CID 19384987) is N-[4-[2-[[2-hydroxy-3-(2-phenylmethoxyphenoxy)propyl]amino]ethyl]phenyl]quinoline-8-sulfonamide.
What is the SMILES notation for N-[4-[2-[[2-hydroxy-3-(2-phenylmethoxyphenoxy)propyl]amino]ethyl]phenyl]quinoline-8-sulfonamide?
The canonical SMILES for N-[4-[2-[[2-hydroxy-3-(2-phenylmethoxyphenoxy)propyl]amino]ethyl]phenyl]quinoline-8-sulfonamide is O=S(=O)(Nc1ccc(CCNCC(O)COc2ccccc2OCc2ccccc2)cc1)c1cccc2cccnc12.
What is the InChIKey of N-[4-[2-[[2-hydroxy-3-(2-phenylmethoxyphenoxy)propyl]amino]ethyl]phenyl]quinoline-8-sulfonamide?
The InChIKey is XOBFCQBZBVXOMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N3O5S/c37-29(24-41-31-13-5-4-12-30(31)40-23-26-8-2-1-3-9-26)22-34-21-19-25-15-17-28(18-16-25)36-42(38,39)32-14-6-10-27-11-7-20-35-33(27)32/h1-18,20,29,34,36-37H,19,21-24H2.
What are the key properties of N-[4-[2-[[2-hydroxy-3-(2-phenylmethoxyphenoxy)propyl]amino]ethyl]phenyl]quinoline-8-sulfonamide?
N-[4-[2-[[2-hydroxy-3-(2-phenylmethoxyphenoxy)propyl]amino]ethyl]phenyl]quinoline-8-sulfonamide has a molecular weight of 583.71 g/mol, XLogP of 5.19, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[[2-hydroxy-3-(2-phenylmethoxyphenoxy)propyl]amino]ethyl]phenyl]quinoline-8-sulfonamide is sourced from PubChem (CID 19384987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).