N-[4-[2-[[3-(4-amino-3-cyanophenoxy)-2-hydroxypropyl]amino]ethyl]phenyl]quinoline-3-sulfonamide

C27H27N5O4S — CID 19384992

IUPACN-[4-[2-[[3-(4-amino-3-cyanophenoxy)-2-hydroxypropyl]amino]ethyl]phenyl]quinoline-3-sulfonamide
SMILESN#Cc1cc(OCC(O)CNCCc2ccc(NS(=O)(=O)c3cnc4ccccc4c3)cc2)ccc1N
InChIInChI=1S/C27H27N5O4S/c28-15-21-13-24(9-10-26(21)29)36-18-23(33)16-30-12-11-19-5-7-22(8-6-19)32-37(34,35)25-14-20-3-1-2-4-27(20)31-17-25/h1-10,13-14,17,23,30,32-33H,11-12,16,18,29H2
InChIKeyNHRGQKNRPMOPPW-UHFFFAOYSA-N
MW517.61 g/mol
LogP3.06
Rot. Bonds11

About N-[4-[2-[[3-(4-amino-3-cyanophenoxy)-2-hydroxypropyl]amino]ethyl]phenyl]quinoline-3-sulfonamide

N-[4-[2-[[3-(4-amino-3-cyanophenoxy)-2-hydroxypropyl]amino]ethyl]phenyl]quinoline-3-sulfonamide (PubChem CID 19384992) has the molecular formula C27H27N5O4S and a molecular weight of 517.61 g/mol. Its IUPAC name is N-[4-[2-[[3-(4-amino-3-cyanophenoxy)-2-hydroxypropyl]amino]ethyl]phenyl]quinoline-3-sulfonamide.

Molecular Properties

Compound NameN-[4-[2-[[3-(4-amino-3-cyanophenoxy)-2-hydroxypropyl]amino]ethyl]phenyl]quinoline-3-sulfonamide
PubChem CID19384992
Molecular FormulaC27H27N5O4S
Molecular Weight517.61 g/mol
Exact Mass517.18
IUPAC NameN-[4-[2-[[3-(4-amino-3-cyanophenoxy)-2-hydroxypropyl]amino]ethyl]phenyl]quinoline-3-sulfonamide
SMILESN#Cc1cc(OCC(O)CNCCc2ccc(NS(=O)(=O)c3cnc4ccccc4c3)cc2)ccc1N
InChIInChI=1S/C27H27N5O4S/c28-15-21-13-24(9-10-26(21)29)36-18-23(33)16-30-12-11-19-5-7-22(8-6-19)32-37(34,35)25-14-20-3-1-2-4-27(20)31-17-25/h1-10,13-14,17,23,30,32-33H,11-12,16,18,29H2
InChIKeyNHRGQKNRPMOPPW-UHFFFAOYSA-N
XLogP3.06
TPSA150.36 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.61
LogP ≤ 53.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[2-[[2-hydroxy-3-(2-phenylmethoxyphenoxy)propyl]amino]ethyl]phenyl]naphthalene-2-sulfonamide
CID 19384980
N-[4-[2-[[2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]phenyl]quinoline-8-sulfonamide
CID 19385017
4-tert-butyl-N-[4-[2-[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]phenyl]benzenesulfonamide
CID 59879605
4-tert-butyl-N-[4-[2-[[(2S)-2-hydroxy-3-pyridin-3-yloxypropyl]amino]ethyl]phenyl]benzenesulfonamide
CID 59879609
N-[4-[(2S)-2-hydroxy-3-[2-(4-hydroxyphenyl)ethylamino]propoxy]phenyl]methanesulfonamide
CID 25107693
(2R)-1-[4-[(2R)-2-hydroxy-3-(2-phenylethylamino)propoxy]phenoxy]-3-(2-phenylethylamino)propan-2-ol
CID 41066855
2-[[4-[[4-[2-[[2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]phenyl]sulfamoyl]phenyl]carbamoyl]pentanoic acid
CID 19385003
(2R)-1-naphthalen-2-yloxy-3-[2-[4-(trifluoromethyl)phenyl]ethylamino]propan-2-ol
CID 2478160
5-[4-[2-[(2-hydroxy-3-naphthalen-2-yloxypropyl)amino]ethyl]anilino]-1,3-thiazolidine-2,4-dione
CID 10297712
N-[4-[(2S)-3-[2-(3,5-dihydroxyphenyl)ethylamino]-2-hydroxypropoxy]phenyl]methanesulfonamide
CID 25107956
4-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethyl]phenol
CID 12541329
N-[5-[(2S)-3-[2-[4-[diphenyl(phosphoroso)methoxy]phenyl]ethylamino]-2-hydroxypropoxy]-2-phenylmethoxyphenyl]benzenesulfonamide
CID 67702293

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[[3-(4-amino-3-cyanophenoxy)-2-hydroxypropyl]amino]ethyl]phenyl]quinoline-3-sulfonamide?
The IUPAC name of N-[4-[2-[[3-(4-amino-3-cyanophenoxy)-2-hydroxypropyl]amino]ethyl]phenyl]quinoline-3-sulfonamide (CID 19384992) is N-[4-[2-[[3-(4-amino-3-cyanophenoxy)-2-hydroxypropyl]amino]ethyl]phenyl]quinoline-3-sulfonamide.
What is the SMILES notation for N-[4-[2-[[3-(4-amino-3-cyanophenoxy)-2-hydroxypropyl]amino]ethyl]phenyl]quinoline-3-sulfonamide?
The canonical SMILES for N-[4-[2-[[3-(4-amino-3-cyanophenoxy)-2-hydroxypropyl]amino]ethyl]phenyl]quinoline-3-sulfonamide is N#Cc1cc(OCC(O)CNCCc2ccc(NS(=O)(=O)c3cnc4ccccc4c3)cc2)ccc1N.
What is the InChIKey of N-[4-[2-[[3-(4-amino-3-cyanophenoxy)-2-hydroxypropyl]amino]ethyl]phenyl]quinoline-3-sulfonamide?
The InChIKey is NHRGQKNRPMOPPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O4S/c28-15-21-13-24(9-10-26(21)29)36-18-23(33)16-30-12-11-19-5-7-22(8-6-19)32-37(34,35)25-14-20-3-1-2-4-27(20)31-17-25/h1-10,13-14,17,23,30,32-33H,11-12,16,18,29H2.
What are the key properties of N-[4-[2-[[3-(4-amino-3-cyanophenoxy)-2-hydroxypropyl]amino]ethyl]phenyl]quinoline-3-sulfonamide?
N-[4-[2-[[3-(4-amino-3-cyanophenoxy)-2-hydroxypropyl]amino]ethyl]phenyl]quinoline-3-sulfonamide has a molecular weight of 517.61 g/mol, XLogP of 3.06, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[[3-(4-amino-3-cyanophenoxy)-2-hydroxypropyl]amino]ethyl]phenyl]quinoline-3-sulfonamide is sourced from PubChem (CID 19384992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).