N-[4-[2-[[2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenyl]-4-(3-hexyl-2-oxoimidazol-1-yl)benzenesulfonamide

C30H38N6O4S — CID 174376522

IUPACN-[4-[2-[[2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenyl]-4-(3-hexyl-2-oxoimidazol-1-yl)benzenesulfonamide
SMILESCCCCCCn1ccn(-c2ccc(S(=O)(=O)Nc3ccc(CCNCC(O)c4ccc(N)nc4)cc3)cc2)c1=O
InChIInChI=1S/C30H38N6O4S/c1-2-3-4-5-18-35-19-20-36(30(35)38)26-11-13-27(14-12-26)41(39,40)34-25-9-6-23(7-10-25)16-17-32-22-28(37)24-8-15-29(31)33-21-24/h6-15,19-21,28,32,34,37H,2-5,16-18,22H2,1H3,(H2,31,33)
InChIKeyXUKJDBAVFGJPQZ-UHFFFAOYSA-N
MW578.74 g/mol
LogP3.86
Rot. Bonds15

About N-[4-[2-[[2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenyl]-4-(3-hexyl-2-oxoimidazol-1-yl)benzenesulfonamide

N-[4-[2-[[2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenyl]-4-(3-hexyl-2-oxoimidazol-1-yl)benzenesulfonamide (PubChem CID 174376522) has the molecular formula C30H38N6O4S and a molecular weight of 578.74 g/mol. Its IUPAC name is N-[4-[2-[[2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenyl]-4-(3-hexyl-2-oxoimidazol-1-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-[4-[2-[[2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenyl]-4-(3-hexyl-2-oxoimidazol-1-yl)benzenesulfonamide
PubChem CID174376522
Molecular FormulaC30H38N6O4S
Molecular Weight578.74 g/mol
Exact Mass578.27
IUPAC NameN-[4-[2-[[2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenyl]-4-(3-hexyl-2-oxoimidazol-1-yl)benzenesulfonamide
SMILESCCCCCCn1ccn(-c2ccc(S(=O)(=O)Nc3ccc(CCNCC(O)c4ccc(N)nc4)cc3)cc2)c1=O
InChIInChI=1S/C30H38N6O4S/c1-2-3-4-5-18-35-19-20-36(30(35)38)26-11-13-27(14-12-26)41(39,40)34-25-9-6-23(7-10-25)16-17-32-22-28(37)24-8-15-29(31)33-21-24/h6-15,19-21,28,32,34,37H,2-5,16-18,22H2,1H3,(H2,31,33)
InChIKeyXUKJDBAVFGJPQZ-UHFFFAOYSA-N
XLogP3.86
TPSA144.27 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.74
LogP ≤ 53.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[[4-[2-[[2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfamoyl]phenyl]-1-hexylurea
CID 67691654
3-[4-[[4-[2-[[2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfamoyl]phenyl]-1,1-dimethylurea
CID 19420564
N-[4-[2-[[2-hydroxy-2-(1H-indol-5-yl)ethyl]amino]ethyl]phenyl]-4-(3-octyl-2-oxoimidazolidin-1-yl)benzenesulfonamide
CID 19711333
N-[4-[2-[(2-hydroxy-2-pyridin-3-ylethyl)amino]ethyl]phenyl]-4-(2-pentyl-1,3-thiazol-5-yl)benzenesulfonamide
CID 19420610
1-(3-hexylphenyl)-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-2,3-dihydroindole-5-sulfonamide
CID 100970828
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-(5-heptyl-1,2,4-oxadiazol-3-yl)-N-[4-[2-[(2-hydroxy-2-pyridin-3-ylethyl)amino]ethyl]phenyl]benzenesulfonamide
CID 19420594
4-(4-hexyl-1,3-oxazol-2-yl)-N-[4-[2-[(2-hydroxy-2-pyridin-3-ylethyl)amino]ethyl]phenyl]benzenesulfonamide
CID 19420608
4-(2-heptyl-1,3-oxazol-4-yl)-N-[4-[2-[(2-hydroxy-2-pyridin-3-ylethyl)amino]ethyl]phenyl]benzenesulfonamide
CID 19420495
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
5-[[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]sulfamoyl]-N-methyl-N-octyl-2,3-dihydroindole-1-carboxamide
CID 100970817
5-[[4-[2-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]sulfamoyl]-N-octyl-2,3-dihydroindole-1-carboxamide
CID 19420529

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[[2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenyl]-4-(3-hexyl-2-oxoimidazol-1-yl)benzenesulfonamide?
The IUPAC name of N-[4-[2-[[2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenyl]-4-(3-hexyl-2-oxoimidazol-1-yl)benzenesulfonamide (CID 174376522) is N-[4-[2-[[2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenyl]-4-(3-hexyl-2-oxoimidazol-1-yl)benzenesulfonamide.
What is the SMILES notation for N-[4-[2-[[2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenyl]-4-(3-hexyl-2-oxoimidazol-1-yl)benzenesulfonamide?
The canonical SMILES for N-[4-[2-[[2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenyl]-4-(3-hexyl-2-oxoimidazol-1-yl)benzenesulfonamide is CCCCCCn1ccn(-c2ccc(S(=O)(=O)Nc3ccc(CCNCC(O)c4ccc(N)nc4)cc3)cc2)c1=O.
What is the InChIKey of N-[4-[2-[[2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenyl]-4-(3-hexyl-2-oxoimidazol-1-yl)benzenesulfonamide?
The InChIKey is XUKJDBAVFGJPQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N6O4S/c1-2-3-4-5-18-35-19-20-36(30(35)38)26-11-13-27(14-12-26)41(39,40)34-25-9-6-23(7-10-25)16-17-32-22-28(37)24-8-15-29(31)33-21-24/h6-15,19-21,28,32,34,37H,2-5,16-18,22H2,1H3,(H2,31,33).
What are the key properties of N-[4-[2-[[2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenyl]-4-(3-hexyl-2-oxoimidazol-1-yl)benzenesulfonamide?
N-[4-[2-[[2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenyl]-4-(3-hexyl-2-oxoimidazol-1-yl)benzenesulfonamide has a molecular weight of 578.74 g/mol, XLogP of 3.86, 15 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[[2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenyl]-4-(3-hexyl-2-oxoimidazol-1-yl)benzenesulfonamide is sourced from PubChem (CID 174376522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).