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

C34H37N3O8S2 — CID 11527635

IUPACN-(2-phenylethyl)-2-[2,3,4-trihydroxy-5-[methyl(3-phenylpropyl)sulfamoyl]benzoyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide
SMILESCN(CCCc1ccccc1)S(=O)(=O)c1cc(C(=O)N2CCc3ccc(S(=O)(=O)NCCc4ccccc4)cc3C2)c(O)c(O)c1O
InChIInChI=1S/C34H37N3O8S2/c1-36(19-8-13-24-9-4-2-5-10-24)47(44,45)30-22-29(31(38)33(40)32(30)39)34(41)37-20-17-26-14-15-28(21-27(26)23-37)46(42,43)35-18-16-25-11-6-3-7-12-25/h2-7,9-12,14-15,21-22,35,38-40H,8,13,16-20,23H2,1H3
InChIKeyMSGQUTXPOGRULO-UHFFFAOYSA-N
MW679.82 g/mol
LogP3.78
Rot. Bonds12

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

N-(2-phenylethyl)-2-[2,3,4-trihydroxy-5-[methyl(3-phenylpropyl)sulfamoyl]benzoyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide (PubChem CID 11527635) has the molecular formula C34H37N3O8S2 and a molecular weight of 679.82 g/mol. Its IUPAC name is N-(2-phenylethyl)-2-[2,3,4-trihydroxy-5-[methyl(3-phenylpropyl)sulfamoyl]benzoyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide.

Molecular Properties

Compound NameN-(2-phenylethyl)-2-[2,3,4-trihydroxy-5-[methyl(3-phenylpropyl)sulfamoyl]benzoyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide
PubChem CID11527635
Molecular FormulaC34H37N3O8S2
Molecular Weight679.82 g/mol
Exact Mass679.20
IUPAC NameN-(2-phenylethyl)-2-[2,3,4-trihydroxy-5-[methyl(3-phenylpropyl)sulfamoyl]benzoyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide
SMILESCN(CCCc1ccccc1)S(=O)(=O)c1cc(C(=O)N2CCc3ccc(S(=O)(=O)NCCc4ccccc4)cc3C2)c(O)c(O)c1O
InChIInChI=1S/C34H37N3O8S2/c1-36(19-8-13-24-9-4-2-5-10-24)47(44,45)30-22-29(31(38)33(40)32(30)39)34(41)37-20-17-26-14-15-28(21-27(26)23-37)46(42,43)35-18-16-25-11-6-3-7-12-25/h2-7,9-12,14-15,21-22,35,38-40H,8,13,16-20,23H2,1H3
InChIKeyMSGQUTXPOGRULO-UHFFFAOYSA-N
XLogP3.78
TPSA164.55 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500679.82
LogP ≤ 53.78
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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Frequently Asked Questions

What is the IUPAC name of N-(2-phenylethyl)-2-[2,3,4-trihydroxy-5-[methyl(3-phenylpropyl)sulfamoyl]benzoyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide?
The IUPAC name of N-(2-phenylethyl)-2-[2,3,4-trihydroxy-5-[methyl(3-phenylpropyl)sulfamoyl]benzoyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide (CID 11527635) is N-(2-phenylethyl)-2-[2,3,4-trihydroxy-5-[methyl(3-phenylpropyl)sulfamoyl]benzoyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide.
What is the SMILES notation for N-(2-phenylethyl)-2-[2,3,4-trihydroxy-5-[methyl(3-phenylpropyl)sulfamoyl]benzoyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide?
The canonical SMILES for N-(2-phenylethyl)-2-[2,3,4-trihydroxy-5-[methyl(3-phenylpropyl)sulfamoyl]benzoyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide is CN(CCCc1ccccc1)S(=O)(=O)c1cc(C(=O)N2CCc3ccc(S(=O)(=O)NCCc4ccccc4)cc3C2)c(O)c(O)c1O.
What is the InChIKey of N-(2-phenylethyl)-2-[2,3,4-trihydroxy-5-[methyl(3-phenylpropyl)sulfamoyl]benzoyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide?
The InChIKey is MSGQUTXPOGRULO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37N3O8S2/c1-36(19-8-13-24-9-4-2-5-10-24)47(44,45)30-22-29(31(38)33(40)32(30)39)34(41)37-20-17-26-14-15-28(21-27(26)23-37)46(42,43)35-18-16-25-11-6-3-7-12-25/h2-7,9-12,14-15,21-22,35,38-40H,8,13,16-20,23H2,1H3.
What are the key properties of N-(2-phenylethyl)-2-[2,3,4-trihydroxy-5-[methyl(3-phenylpropyl)sulfamoyl]benzoyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide?
N-(2-phenylethyl)-2-[2,3,4-trihydroxy-5-[methyl(3-phenylpropyl)sulfamoyl]benzoyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide has a molecular weight of 679.82 g/mol, XLogP of 3.78, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-phenylethyl)-2-[2,3,4-trihydroxy-5-[methyl(3-phenylpropyl)sulfamoyl]benzoyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide is sourced from PubChem (CID 11527635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).