2-[5-[ethyl(3-phenylpropyl)sulfamoyl]-2,3,4-trihydroxybenzoyl]-N-(2-phenylethyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide

C35H39N3O8S2 — CID 58626452

IUPAC2-[5-[ethyl(3-phenylpropyl)sulfamoyl]-2,3,4-trihydroxybenzoyl]-N-(2-phenylethyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
SMILESCCN(CCCc1ccccc1)S(=O)(=O)c1cc(C(=O)N2CCc3ccc(S(=O)(=O)NCCc4ccccc4)cc3C2)c(O)c(O)c1O
InChIInChI=1S/C35H39N3O8S2/c1-2-38(20-9-14-25-10-5-3-6-11-25)48(45,46)31-23-30(32(39)34(41)33(31)40)35(42)37-21-18-27-15-16-29(22-28(27)24-37)47(43,44)36-19-17-26-12-7-4-8-13-26/h3-8,10-13,15-16,22-23,36,39-41H,2,9,14,17-21,24H2,1H3
InChIKeyHUQSRNGQUKCBGT-UHFFFAOYSA-N
MW693.84 g/mol
LogP4.17
Rot. Bonds13

About 2-[5-[ethyl(3-phenylpropyl)sulfamoyl]-2,3,4-trihydroxybenzoyl]-N-(2-phenylethyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide

2-[5-[ethyl(3-phenylpropyl)sulfamoyl]-2,3,4-trihydroxybenzoyl]-N-(2-phenylethyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide (PubChem CID 58626452) has the molecular formula C35H39N3O8S2 and a molecular weight of 693.84 g/mol. Its IUPAC name is 2-[5-[ethyl(3-phenylpropyl)sulfamoyl]-2,3,4-trihydroxybenzoyl]-N-(2-phenylethyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide.

Molecular Properties

Compound Name2-[5-[ethyl(3-phenylpropyl)sulfamoyl]-2,3,4-trihydroxybenzoyl]-N-(2-phenylethyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
PubChem CID58626452
Molecular FormulaC35H39N3O8S2
Molecular Weight693.84 g/mol
Exact Mass693.22
IUPAC Name2-[5-[ethyl(3-phenylpropyl)sulfamoyl]-2,3,4-trihydroxybenzoyl]-N-(2-phenylethyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
SMILESCCN(CCCc1ccccc1)S(=O)(=O)c1cc(C(=O)N2CCc3ccc(S(=O)(=O)NCCc4ccccc4)cc3C2)c(O)c(O)c1O
InChIInChI=1S/C35H39N3O8S2/c1-2-38(20-9-14-25-10-5-3-6-11-25)48(45,46)31-23-30(32(39)34(41)33(31)40)35(42)37-21-18-27-15-16-29(22-28(27)24-37)47(43,44)36-19-17-26-12-7-4-8-13-26/h3-8,10-13,15-16,22-23,36,39-41H,2,9,14,17-21,24H2,1H3
InChIKeyHUQSRNGQUKCBGT-UHFFFAOYSA-N
XLogP4.17
TPSA164.55 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500693.84
LogP ≤ 54.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

N-(2-phenylethyl)-2-[2,3,4-trihydroxy-5-[methyl(3-phenylpropyl)sulfamoyl]benzoyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 11527635
2-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2,3,4-trihydroxybenzoyl]-N-[2-(4-phenoxyphenyl)ethyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 58626430
2-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2,3,4-trihydroxybenzoyl]-N-[(2S)-1-oxo-3-phenyl-1-piperidin-1-ylpropan-2-yl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 58626370
3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-ethyl-4-methylbenzenesulfonamide
CID 17451861
[7-(4-benzylpiperidin-1-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2,3,4-trihydroxyphenyl]methanone
CID 11636228
2-acetyl-N-(3-pyridin-3-ylpropyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 110616042
5-(diethylsulfamoyl)-N-ethyl-N-(3-phenylpropyl)-2,3-dihydroindole-1-carboxamide
CID 118398529
N-[2-(3,5-dimethoxyphenyl)ethyl]-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 3811520
N-[2-(4-chlorophenyl)ethyl]-2-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2,3,4-trihydroxybenzoyl]-3,4-dihydro-1H-isoquinoline-7-sulfinamide
CID 58626266
4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]-N-(2-phenylethyl)benzenesulfonamide
CID 126139757
1-acetyl-N-[3-[benzyl(ethyl)amino]propyl]-2,3-dihydroindole-5-sulfonamide
CID 20851674
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 21091759

Frequently Asked Questions

What is the IUPAC name of 2-[5-[ethyl(3-phenylpropyl)sulfamoyl]-2,3,4-trihydroxybenzoyl]-N-(2-phenylethyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide?
The IUPAC name of 2-[5-[ethyl(3-phenylpropyl)sulfamoyl]-2,3,4-trihydroxybenzoyl]-N-(2-phenylethyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide (CID 58626452) is 2-[5-[ethyl(3-phenylpropyl)sulfamoyl]-2,3,4-trihydroxybenzoyl]-N-(2-phenylethyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide.
What is the SMILES notation for 2-[5-[ethyl(3-phenylpropyl)sulfamoyl]-2,3,4-trihydroxybenzoyl]-N-(2-phenylethyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide?
The canonical SMILES for 2-[5-[ethyl(3-phenylpropyl)sulfamoyl]-2,3,4-trihydroxybenzoyl]-N-(2-phenylethyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide is CCN(CCCc1ccccc1)S(=O)(=O)c1cc(C(=O)N2CCc3ccc(S(=O)(=O)NCCc4ccccc4)cc3C2)c(O)c(O)c1O.
What is the InChIKey of 2-[5-[ethyl(3-phenylpropyl)sulfamoyl]-2,3,4-trihydroxybenzoyl]-N-(2-phenylethyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide?
The InChIKey is HUQSRNGQUKCBGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39N3O8S2/c1-2-38(20-9-14-25-10-5-3-6-11-25)48(45,46)31-23-30(32(39)34(41)33(31)40)35(42)37-21-18-27-15-16-29(22-28(27)24-37)47(43,44)36-19-17-26-12-7-4-8-13-26/h3-8,10-13,15-16,22-23,36,39-41H,2,9,14,17-21,24H2,1H3.
What are the key properties of 2-[5-[ethyl(3-phenylpropyl)sulfamoyl]-2,3,4-trihydroxybenzoyl]-N-(2-phenylethyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide?
2-[5-[ethyl(3-phenylpropyl)sulfamoyl]-2,3,4-trihydroxybenzoyl]-N-(2-phenylethyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide has a molecular weight of 693.84 g/mol, XLogP of 4.17, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[ethyl(3-phenylpropyl)sulfamoyl]-2,3,4-trihydroxybenzoyl]-N-(2-phenylethyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide is sourced from PubChem (CID 58626452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).