N-[3-[2-(4-methylsulfonylphenoxy)ethylamino]propyl]-7-phenylisoquinoline-5-sulfonamide

C27H29N3O5S2 — CID 58816132

IUPACN-[3-[2-(4-methylsulfonylphenoxy)ethylamino]propyl]-7-phenylisoquinoline-5-sulfonamide
SMILESCS(=O)(=O)c1ccc(OCCNCCCNS(=O)(=O)c2cc(-c3ccccc3)cc3cnccc23)cc1
InChIInChI=1S/C27H29N3O5S2/c1-36(31,32)25-10-8-24(9-11-25)35-17-16-28-13-5-14-30-37(33,34)27-19-22(21-6-3-2-4-7-21)18-23-20-29-15-12-26(23)27/h2-4,6-12,15,18-20,28,30H,5,13-14,16-17H2,1H3
InChIKeyYGAMUQJQFMUKJJ-UHFFFAOYSA-N
MW539.68 g/mol
LogP3.64
Rot. Bonds12

About N-[3-[2-(4-methylsulfonylphenoxy)ethylamino]propyl]-7-phenylisoquinoline-5-sulfonamide

N-[3-[2-(4-methylsulfonylphenoxy)ethylamino]propyl]-7-phenylisoquinoline-5-sulfonamide (PubChem CID 58816132) has the molecular formula C27H29N3O5S2 and a molecular weight of 539.68 g/mol. Its IUPAC name is N-[3-[2-(4-methylsulfonylphenoxy)ethylamino]propyl]-7-phenylisoquinoline-5-sulfonamide.

Molecular Properties

Compound NameN-[3-[2-(4-methylsulfonylphenoxy)ethylamino]propyl]-7-phenylisoquinoline-5-sulfonamide
PubChem CID58816132
Molecular FormulaC27H29N3O5S2
Molecular Weight539.68 g/mol
Exact Mass539.15
IUPAC NameN-[3-[2-(4-methylsulfonylphenoxy)ethylamino]propyl]-7-phenylisoquinoline-5-sulfonamide
SMILESCS(=O)(=O)c1ccc(OCCNCCCNS(=O)(=O)c2cc(-c3ccccc3)cc3cnccc23)cc1
InChIInChI=1S/C27H29N3O5S2/c1-36(31,32)25-10-8-24(9-11-25)35-17-16-28-13-5-14-30-37(33,34)27-19-22(21-6-3-2-4-7-21)18-23-20-29-15-12-26(23)27/h2-4,6-12,15,18-20,28,30H,5,13-14,16-17H2,1H3
InChIKeyYGAMUQJQFMUKJJ-UHFFFAOYSA-N
XLogP3.64
TPSA114.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.68
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[3-(2-chloro-4-nitrophenyl)propylamino]ethyl]-7-phenylisoquinoline-5-sulfonamide
CID 91596036
N-[2-[(2-hydroxy-3-phenylpropyl)amino]ethyl]-7-phenylisoquinoline-5-sulfonamide
CID 58812031
N-[2-[3-[2,4-bis(trifluoromethyl)phenyl]propylamino]ethyl]-7-phenylisoquinoline-5-sulfonamide
CID 91479270
N-[2-[[2,3-dihydroxy-3-[4-(trifluoromethylsulfonyl)phenyl]propyl]amino]ethyl]-7-phenylisoquinoline-5-sulfonamide
CID 91463873
N-[2-(4-methylsulfonylphenoxy)ethyl]butan-1-amine
CID 62584720
N-[2-[2-(2-bromo-4-methylphenoxy)ethylamino]ethyl]isoquinoline-5-sulfonamide
CID 58816130
N-[2-(4-methylsulfonylphenoxy)ethyl]propan-1-amine
CID 43807211
N-ethyl-3-(4-methylsulfonylphenoxy)propan-1-amine
CID 43807218
7-[3-(difluoromethyl)phenyl]-N-[2-[3-(4-nitrophenyl)propylamino]ethyl]isoquinoline-5-sulfonamide;dihydrochloride
CID 131727178
N-[2-[2-[(4-methoxyphenyl)methoxy]ethylamino]ethyl]isoquinoline-5-sulfonamide
CID 11177495
tert-butyl N-[(E)-3-(4-nitrophenyl)prop-2-enyl]-N-[2-[(7-phenylisoquinolin-5-yl)sulfonylamino]ethyl]carbamate
CID 69310839
N-[2-[3-(2-benzyl-4-methylphenoxy)propyl-[bis(4-methoxyphenyl)methyl]amino]ethyl]-7-(3-hydroxyphenyl)isoquinoline-5-sulfonamide
CID 142955486

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(4-methylsulfonylphenoxy)ethylamino]propyl]-7-phenylisoquinoline-5-sulfonamide?
The IUPAC name of N-[3-[2-(4-methylsulfonylphenoxy)ethylamino]propyl]-7-phenylisoquinoline-5-sulfonamide (CID 58816132) is N-[3-[2-(4-methylsulfonylphenoxy)ethylamino]propyl]-7-phenylisoquinoline-5-sulfonamide.
What is the SMILES notation for N-[3-[2-(4-methylsulfonylphenoxy)ethylamino]propyl]-7-phenylisoquinoline-5-sulfonamide?
The canonical SMILES for N-[3-[2-(4-methylsulfonylphenoxy)ethylamino]propyl]-7-phenylisoquinoline-5-sulfonamide is CS(=O)(=O)c1ccc(OCCNCCCNS(=O)(=O)c2cc(-c3ccccc3)cc3cnccc23)cc1.
What is the InChIKey of N-[3-[2-(4-methylsulfonylphenoxy)ethylamino]propyl]-7-phenylisoquinoline-5-sulfonamide?
The InChIKey is YGAMUQJQFMUKJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O5S2/c1-36(31,32)25-10-8-24(9-11-25)35-17-16-28-13-5-14-30-37(33,34)27-19-22(21-6-3-2-4-7-21)18-23-20-29-15-12-26(23)27/h2-4,6-12,15,18-20,28,30H,5,13-14,16-17H2,1H3.
What are the key properties of N-[3-[2-(4-methylsulfonylphenoxy)ethylamino]propyl]-7-phenylisoquinoline-5-sulfonamide?
N-[3-[2-(4-methylsulfonylphenoxy)ethylamino]propyl]-7-phenylisoquinoline-5-sulfonamide has a molecular weight of 539.68 g/mol, XLogP of 3.64, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(4-methylsulfonylphenoxy)ethylamino]propyl]-7-phenylisoquinoline-5-sulfonamide is sourced from PubChem (CID 58816132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).