1-[4-[[4-[2-[(2-hydroxy-2-pyridin-3-ylethyl)amino]ethyl]phenyl]sulfamoyl]phenyl]-3-(2-phenylethyl)urea

C30H33N5O4S — CID 19420719

IUPAC1-[4-[[4-[2-[(2-hydroxy-2-pyridin-3-ylethyl)amino]ethyl]phenyl]sulfamoyl]phenyl]-3-(2-phenylethyl)urea
SMILESO=C(NCCc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ccc(CCNCC(O)c3cccnc3)cc2)cc1
InChIInChI=1S/C30H33N5O4S/c36-29(25-7-4-18-31-21-25)22-32-19-16-24-8-10-27(11-9-24)35-40(38,39)28-14-12-26(13-15-28)34-30(37)33-20-17-23-5-2-1-3-6-23/h1-15,18,21,29,32,35-36H,16-17,19-20,22H2,(H2,33,34,37)
InChIKeyOQCZSKDYAKSTBO-UHFFFAOYSA-N
MW559.69 g/mol
LogP4.11
Rot. Bonds13

About 1-[4-[[4-[2-[(2-hydroxy-2-pyridin-3-ylethyl)amino]ethyl]phenyl]sulfamoyl]phenyl]-3-(2-phenylethyl)urea

1-[4-[[4-[2-[(2-hydroxy-2-pyridin-3-ylethyl)amino]ethyl]phenyl]sulfamoyl]phenyl]-3-(2-phenylethyl)urea (PubChem CID 19420719) has the molecular formula C30H33N5O4S and a molecular weight of 559.69 g/mol. Its IUPAC name is 1-[4-[[4-[2-[(2-hydroxy-2-pyridin-3-ylethyl)amino]ethyl]phenyl]sulfamoyl]phenyl]-3-(2-phenylethyl)urea.

Molecular Properties

Compound Name1-[4-[[4-[2-[(2-hydroxy-2-pyridin-3-ylethyl)amino]ethyl]phenyl]sulfamoyl]phenyl]-3-(2-phenylethyl)urea
PubChem CID19420719
Molecular FormulaC30H33N5O4S
Molecular Weight559.69 g/mol
Exact Mass559.23
IUPAC Name1-[4-[[4-[2-[(2-hydroxy-2-pyridin-3-ylethyl)amino]ethyl]phenyl]sulfamoyl]phenyl]-3-(2-phenylethyl)urea
SMILESO=C(NCCc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ccc(CCNCC(O)c3cccnc3)cc2)cc1
InChIInChI=1S/C30H33N5O4S/c36-29(25-7-4-18-31-21-25)22-32-19-16-24-8-10-27(11-9-24)35-40(38,39)28-14-12-26(13-15-28)34-30(37)33-20-17-23-5-2-1-3-6-23/h1-15,18,21,29,32,35-36H,16-17,19-20,22H2,(H2,33,34,37)
InChIKeyOQCZSKDYAKSTBO-UHFFFAOYSA-N
XLogP4.11
TPSA132.45 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.69
LogP ≤ 54.11
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(2-phenylethylamino)-1-pyridin-3-ylethanol
CID 20826867
4-(5-anilino-1,2,4-oxadiazol-3-yl)-N-[4-[2-[(2-hydroxy-2-pyridin-3-ylethyl)amino]ethyl]phenyl]benzenesulfonamide
CID 19351389
N-[4-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]phenyl]-4-methylbenzenesulfonamide
CID 169370345
1-(2-hydroxy-2-pyridin-3-ylethyl)-3-phenylurea
CID 23996231
4-[5-[difluoro(phenyl)methyl]-1,2,4-oxadiazol-3-yl]-N-[4-[2-[(2-hydroxy-2-pyridin-3-ylethyl)amino]ethyl]phenyl]benzenesulfonamide
CID 19351453
N-[4-[2-[(2-hydroxy-2-pyridin-3-ylethyl)amino]ethyl]phenyl]-4-(2-pentyl-1,3-thiazol-5-yl)benzenesulfonamide
CID 19420610
N-[4-[2-[(2-hydroxy-2-pyridin-3-ylethyl)amino]ethyl]phenyl]-4-[5-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-3-yl]benzenesulfonamide
CID 19351495
4-(4-hexyl-1,3-oxazol-2-yl)-N-[4-[2-[(2-hydroxy-2-pyridin-3-ylethyl)amino]ethyl]phenyl]benzenesulfonamide
CID 19420608
(1R)-2-[2-[4-(cyclohexylsulfamoylamino)phenyl]ethylamino]-1-pyridin-3-ylethanol;dihydrochloride
CID 45261523
4-[2-(cyclopentylmethyl)-1,3-oxazol-5-yl]-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzenesulfonamide
CID 12017015
N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-4-[methyl-(4-octyl-1,3-thiazol-2-yl)amino]benzenesulfonamide
CID 100970830
4-(2-heptyl-1,3-oxazol-4-yl)-N-[4-[2-[(2-hydroxy-2-pyridin-3-ylethyl)amino]ethyl]phenyl]benzenesulfonamide
CID 19420495

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-[2-[(2-hydroxy-2-pyridin-3-ylethyl)amino]ethyl]phenyl]sulfamoyl]phenyl]-3-(2-phenylethyl)urea?
The IUPAC name of 1-[4-[[4-[2-[(2-hydroxy-2-pyridin-3-ylethyl)amino]ethyl]phenyl]sulfamoyl]phenyl]-3-(2-phenylethyl)urea (CID 19420719) is 1-[4-[[4-[2-[(2-hydroxy-2-pyridin-3-ylethyl)amino]ethyl]phenyl]sulfamoyl]phenyl]-3-(2-phenylethyl)urea.
What is the SMILES notation for 1-[4-[[4-[2-[(2-hydroxy-2-pyridin-3-ylethyl)amino]ethyl]phenyl]sulfamoyl]phenyl]-3-(2-phenylethyl)urea?
The canonical SMILES for 1-[4-[[4-[2-[(2-hydroxy-2-pyridin-3-ylethyl)amino]ethyl]phenyl]sulfamoyl]phenyl]-3-(2-phenylethyl)urea is O=C(NCCc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ccc(CCNCC(O)c3cccnc3)cc2)cc1.
What is the InChIKey of 1-[4-[[4-[2-[(2-hydroxy-2-pyridin-3-ylethyl)amino]ethyl]phenyl]sulfamoyl]phenyl]-3-(2-phenylethyl)urea?
The InChIKey is OQCZSKDYAKSTBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N5O4S/c36-29(25-7-4-18-31-21-25)22-32-19-16-24-8-10-27(11-9-24)35-40(38,39)28-14-12-26(13-15-28)34-30(37)33-20-17-23-5-2-1-3-6-23/h1-15,18,21,29,32,35-36H,16-17,19-20,22H2,(H2,33,34,37).
What are the key properties of 1-[4-[[4-[2-[(2-hydroxy-2-pyridin-3-ylethyl)amino]ethyl]phenyl]sulfamoyl]phenyl]-3-(2-phenylethyl)urea?
1-[4-[[4-[2-[(2-hydroxy-2-pyridin-3-ylethyl)amino]ethyl]phenyl]sulfamoyl]phenyl]-3-(2-phenylethyl)urea has a molecular weight of 559.69 g/mol, XLogP of 4.11, 13 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-[2-[(2-hydroxy-2-pyridin-3-ylethyl)amino]ethyl]phenyl]sulfamoyl]phenyl]-3-(2-phenylethyl)urea is sourced from PubChem (CID 19420719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).