N-[2-[(2-hydroxy-3-phenylpropyl)amino]ethyl]-7-phenylisoquinoline-5-sulfonamide

C26H27N3O3S — CID 58812031

IUPACN-[2-[(2-hydroxy-3-phenylpropyl)amino]ethyl]-7-phenylisoquinoline-5-sulfonamide
SMILESO=S(=O)(NCCNCC(O)Cc1ccccc1)c1cc(-c2ccccc2)cc2cnccc12
InChIInChI=1S/C26H27N3O3S/c30-24(15-20-7-3-1-4-8-20)19-28-13-14-29-33(31,32)26-17-22(21-9-5-2-6-10-21)16-23-18-27-12-11-25(23)26/h1-12,16-18,24,28-30H,13-15,19H2
InChIKeySMJRCUAFZKDMHF-UHFFFAOYSA-N
MW461.59 g/mol
LogP3.37
Rot. Bonds10

About N-[2-[(2-hydroxy-3-phenylpropyl)amino]ethyl]-7-phenylisoquinoline-5-sulfonamide

N-[2-[(2-hydroxy-3-phenylpropyl)amino]ethyl]-7-phenylisoquinoline-5-sulfonamide (PubChem CID 58812031) has the molecular formula C26H27N3O3S and a molecular weight of 461.59 g/mol. Its IUPAC name is N-[2-[(2-hydroxy-3-phenylpropyl)amino]ethyl]-7-phenylisoquinoline-5-sulfonamide.

Molecular Properties

Compound NameN-[2-[(2-hydroxy-3-phenylpropyl)amino]ethyl]-7-phenylisoquinoline-5-sulfonamide
PubChem CID58812031
Molecular FormulaC26H27N3O3S
Molecular Weight461.59 g/mol
Exact Mass461.18
IUPAC NameN-[2-[(2-hydroxy-3-phenylpropyl)amino]ethyl]-7-phenylisoquinoline-5-sulfonamide
SMILESO=S(=O)(NCCNCC(O)Cc1ccccc1)c1cc(-c2ccccc2)cc2cnccc12
InChIInChI=1S/C26H27N3O3S/c30-24(15-20-7-3-1-4-8-20)19-28-13-14-29-33(31,32)26-17-22(21-9-5-2-6-10-21)16-23-18-27-12-11-25(23)26/h1-12,16-18,24,28-30H,13-15,19H2
InChIKeySMJRCUAFZKDMHF-UHFFFAOYSA-N
XLogP3.37
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.59
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(p-Cinnamylamino)ethyl]-5-isoquinolone Sulfonamide
CID 6295855
N-[2-({2-[(2-methylphenyl)methoxy]ethyl}amino)ethyl]isoquinoline-5-sulfonamide
CID 11749925
N-[2-[(4-pyridin-3-ylphenyl)methylamino]ethyl]isoquinoline-5-sulfonamide
CID 155551676
N-[2-(benzylamino)ethyl]isoquinoline-5-sulfonamide
CID 15296927
N-(2-{[2-(benzyloxy)ethyl]amino}ethyl)isoquinoline-5-sulfonamide
CID 11234523
N-[2-({2-[(4-methylphenyl)methoxy]ethyl}amino)ethyl]isoquinoline-5-sulfonamide
CID 11258067
N-{[(2S,4S)-4-(benzyloxy)pyrrolidin-2-yl]methyl}isoquinoline-5-sulfonamide
CID 11269507
N-[2-({2-[(3-methylphenyl)methoxy]ethyl}amino)ethyl]isoquinoline-5-sulfonamide
CID 11773943
N-[2-[[(E)-3-(4-pyridin-3-ylphenyl)prop-2-enyl]amino]ethyl]naphthalene-1-sulfonamide
CID 155519166
N-methyl-N-[2-[[(E)-3-(4-pyridin-3-ylphenyl)prop-2-enyl]amino]ethyl]isoquinoline-5-sulfonamide
CID 155535891
N-[2-[(6-pyridin-3-ylnaphthalen-2-yl)methylamino]ethyl]isoquinoline-5-sulfonamide
CID 155545928
N-[2-[3-(4-pyridin-3-ylphenyl)propylamino]ethyl]isoquinoline-5-sulfonamide
CID 155546415

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2-hydroxy-3-phenylpropyl)amino]ethyl]-7-phenylisoquinoline-5-sulfonamide?
The IUPAC name of N-[2-[(2-hydroxy-3-phenylpropyl)amino]ethyl]-7-phenylisoquinoline-5-sulfonamide (CID 58812031) is N-[2-[(2-hydroxy-3-phenylpropyl)amino]ethyl]-7-phenylisoquinoline-5-sulfonamide.
What is the SMILES notation for N-[2-[(2-hydroxy-3-phenylpropyl)amino]ethyl]-7-phenylisoquinoline-5-sulfonamide?
The canonical SMILES for N-[2-[(2-hydroxy-3-phenylpropyl)amino]ethyl]-7-phenylisoquinoline-5-sulfonamide is O=S(=O)(NCCNCC(O)Cc1ccccc1)c1cc(-c2ccccc2)cc2cnccc12.
What is the InChIKey of N-[2-[(2-hydroxy-3-phenylpropyl)amino]ethyl]-7-phenylisoquinoline-5-sulfonamide?
The InChIKey is SMJRCUAFZKDMHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O3S/c30-24(15-20-7-3-1-4-8-20)19-28-13-14-29-33(31,32)26-17-22(21-9-5-2-6-10-21)16-23-18-27-12-11-25(23)26/h1-12,16-18,24,28-30H,13-15,19H2.
What are the key properties of N-[2-[(2-hydroxy-3-phenylpropyl)amino]ethyl]-7-phenylisoquinoline-5-sulfonamide?
N-[2-[(2-hydroxy-3-phenylpropyl)amino]ethyl]-7-phenylisoquinoline-5-sulfonamide has a molecular weight of 461.59 g/mol, XLogP of 3.37, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2-hydroxy-3-phenylpropyl)amino]ethyl]-7-phenylisoquinoline-5-sulfonamide is sourced from PubChem (CID 58812031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).