4-(4-hexyl-1,3-oxazol-2-yl)-N-[4-[2-[(2-hydroxy-2-pyridin-3-ylethyl)amino]ethyl]phenyl]benzenesulfonamide

C30H36N4O4S — CID 19420608

IUPAC4-(4-hexyl-1,3-oxazol-2-yl)-N-[4-[2-[(2-hydroxy-2-pyridin-3-ylethyl)amino]ethyl]phenyl]benzenesulfonamide
SMILESCCCCCCc1coc(-c2ccc(S(=O)(=O)Nc3ccc(CCNCC(O)c4cccnc4)cc3)cc2)n1
InChIInChI=1S/C30H36N4O4S/c1-2-3-4-5-8-27-22-38-30(33-27)24-11-15-28(16-12-24)39(36,37)34-26-13-9-23(10-14-26)17-19-32-21-29(35)25-7-6-18-31-20-25/h6-7,9-16,18,20,22,29,32,34-35H,2-5,8,17,19,21H2,1H3
InChIKeyDENBYJKOWPDJHS-UHFFFAOYSA-N
MW548.71 g/mol
LogP5.53
Rot. Bonds15

About 4-(4-hexyl-1,3-oxazol-2-yl)-N-[4-[2-[(2-hydroxy-2-pyridin-3-ylethyl)amino]ethyl]phenyl]benzenesulfonamide

4-(4-hexyl-1,3-oxazol-2-yl)-N-[4-[2-[(2-hydroxy-2-pyridin-3-ylethyl)amino]ethyl]phenyl]benzenesulfonamide (PubChem CID 19420608) has the molecular formula C30H36N4O4S and a molecular weight of 548.71 g/mol. Its IUPAC name is 4-(4-hexyl-1,3-oxazol-2-yl)-N-[4-[2-[(2-hydroxy-2-pyridin-3-ylethyl)amino]ethyl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-(4-hexyl-1,3-oxazol-2-yl)-N-[4-[2-[(2-hydroxy-2-pyridin-3-ylethyl)amino]ethyl]phenyl]benzenesulfonamide
PubChem CID19420608
Molecular FormulaC30H36N4O4S
Molecular Weight548.71 g/mol
Exact Mass548.25
IUPAC Name4-(4-hexyl-1,3-oxazol-2-yl)-N-[4-[2-[(2-hydroxy-2-pyridin-3-ylethyl)amino]ethyl]phenyl]benzenesulfonamide
SMILESCCCCCCc1coc(-c2ccc(S(=O)(=O)Nc3ccc(CCNCC(O)c4cccnc4)cc3)cc2)n1
InChIInChI=1S/C30H36N4O4S/c1-2-3-4-5-8-27-22-38-30(33-27)24-11-15-28(16-12-24)39(36,37)34-26-13-9-23(10-14-26)17-19-32-21-29(35)25-7-6-18-31-20-25/h6-7,9-16,18,20,22,29,32,34-35H,2-5,8,17,19,21H2,1H3
InChIKeyDENBYJKOWPDJHS-UHFFFAOYSA-N
XLogP5.53
TPSA117.35 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.71
LogP ≤ 55.53
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

4-(2-heptyl-1,3-oxazol-4-yl)-N-[4-[2-[(2-hydroxy-2-pyridin-3-ylethyl)amino]ethyl]phenyl]benzenesulfonamide
CID 19420495
4-(5-heptyl-1,2,4-oxadiazol-3-yl)-N-[4-[2-[(2-hydroxy-2-pyridin-3-ylethyl)amino]ethyl]phenyl]benzenesulfonamide
CID 19420594
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-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-4-[methyl-(4-octyl-1,3-thiazol-2-yl)amino]benzenesulfonamide
CID 100970830
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-[3-[(3,4-difluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzenesulfonamide
CID 15483880
4-[3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]-N-[4-[2-[(2-hydroxy-2-pyridin-3-ylethyl)amino]ethyl]phenyl]benzenesulfonamide
CID 19351397
1-[4-[[4-[2-[(2-hydroxy-2-pyridin-3-ylethyl)amino]ethyl]phenyl]sulfamoyl]phenyl]-3-(2-phenylethyl)urea
CID 19420719
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-pyridin-3-ylethyl)amino]ethyl]phenyl]-1-(5-pentyl-1,3-thiazol-2-yl)-2,3-dihydroindole-5-sulfonamide
CID 19420557
1-(3-hexylphenyl)-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-2,3-dihydroindole-5-sulfonamide
CID 100970828
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

Frequently Asked Questions

What is the IUPAC name of 4-(4-hexyl-1,3-oxazol-2-yl)-N-[4-[2-[(2-hydroxy-2-pyridin-3-ylethyl)amino]ethyl]phenyl]benzenesulfonamide?
The IUPAC name of 4-(4-hexyl-1,3-oxazol-2-yl)-N-[4-[2-[(2-hydroxy-2-pyridin-3-ylethyl)amino]ethyl]phenyl]benzenesulfonamide (CID 19420608) is 4-(4-hexyl-1,3-oxazol-2-yl)-N-[4-[2-[(2-hydroxy-2-pyridin-3-ylethyl)amino]ethyl]phenyl]benzenesulfonamide.
What is the SMILES notation for 4-(4-hexyl-1,3-oxazol-2-yl)-N-[4-[2-[(2-hydroxy-2-pyridin-3-ylethyl)amino]ethyl]phenyl]benzenesulfonamide?
The canonical SMILES for 4-(4-hexyl-1,3-oxazol-2-yl)-N-[4-[2-[(2-hydroxy-2-pyridin-3-ylethyl)amino]ethyl]phenyl]benzenesulfonamide is CCCCCCc1coc(-c2ccc(S(=O)(=O)Nc3ccc(CCNCC(O)c4cccnc4)cc3)cc2)n1.
What is the InChIKey of 4-(4-hexyl-1,3-oxazol-2-yl)-N-[4-[2-[(2-hydroxy-2-pyridin-3-ylethyl)amino]ethyl]phenyl]benzenesulfonamide?
The InChIKey is DENBYJKOWPDJHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N4O4S/c1-2-3-4-5-8-27-22-38-30(33-27)24-11-15-28(16-12-24)39(36,37)34-26-13-9-23(10-14-26)17-19-32-21-29(35)25-7-6-18-31-20-25/h6-7,9-16,18,20,22,29,32,34-35H,2-5,8,17,19,21H2,1H3.
What are the key properties of 4-(4-hexyl-1,3-oxazol-2-yl)-N-[4-[2-[(2-hydroxy-2-pyridin-3-ylethyl)amino]ethyl]phenyl]benzenesulfonamide?
4-(4-hexyl-1,3-oxazol-2-yl)-N-[4-[2-[(2-hydroxy-2-pyridin-3-ylethyl)amino]ethyl]phenyl]benzenesulfonamide has a molecular weight of 548.71 g/mol, XLogP of 5.53, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-hexyl-1,3-oxazol-2-yl)-N-[4-[2-[(2-hydroxy-2-pyridin-3-ylethyl)amino]ethyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 19420608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).