2-chloro-N-[4-ethoxy-3-(1,2,3,4-tetrahydroisoquinolin-5-ylsulfamoyl)phenyl]acetamide;hydrate

C19H24ClN3O5S — CID 67984229

IUPAC2-chloro-N-[4-ethoxy-3-(1,2,3,4-tetrahydroisoquinolin-5-ylsulfamoyl)phenyl]acetamide;hydrate
SMILESCCOc1ccc(NC(=O)CCl)cc1S(=O)(=O)Nc1cccc2c1CCNC2.O
InChIInChI=1S/C19H22ClN3O4S.H2O/c1-2-27-17-7-6-14(22-19(24)11-20)10-18(17)28(25,26)23-16-5-3-4-13-12-21-9-8-15(13)16;/h3-7,10,21,23H,2,8-9,11-12H2,1H3,(H,22,24);1H2
InChIKeyHRXUGOMNMYYJLH-UHFFFAOYSA-N
MW441.94 g/mol
LogP1.88
Rot. Bonds7

About 2-chloro-N-[4-ethoxy-3-(1,2,3,4-tetrahydroisoquinolin-5-ylsulfamoyl)phenyl]acetamide;hydrate

2-chloro-N-[4-ethoxy-3-(1,2,3,4-tetrahydroisoquinolin-5-ylsulfamoyl)phenyl]acetamide;hydrate (PubChem CID 67984229) has the molecular formula C19H24ClN3O5S and a molecular weight of 441.94 g/mol. Its IUPAC name is 2-chloro-N-[4-ethoxy-3-(1,2,3,4-tetrahydroisoquinolin-5-ylsulfamoyl)phenyl]acetamide;hydrate.

Molecular Properties

Compound Name2-chloro-N-[4-ethoxy-3-(1,2,3,4-tetrahydroisoquinolin-5-ylsulfamoyl)phenyl]acetamide;hydrate
PubChem CID67984229
Molecular FormulaC19H24ClN3O5S
Molecular Weight441.94 g/mol
Exact Mass441.11
IUPAC Name2-chloro-N-[4-ethoxy-3-(1,2,3,4-tetrahydroisoquinolin-5-ylsulfamoyl)phenyl]acetamide;hydrate
SMILESCCOc1ccc(NC(=O)CCl)cc1S(=O)(=O)Nc1cccc2c1CCNC2.O
InChIInChI=1S/C19H22ClN3O4S.H2O/c1-2-27-17-7-6-14(22-19(24)11-20)10-18(17)28(25,26)23-16-5-3-4-13-12-21-9-8-15(13)16;/h3-7,10,21,23H,2,8-9,11-12H2,1H3,(H,22,24);1H2
InChIKeyHRXUGOMNMYYJLH-UHFFFAOYSA-N
XLogP1.88
TPSA128.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.94
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-ethoxy-3-(1,2,3,4-tetrahydroisoquinolin-5-ylsulfamoyl)phenyl]acetamide;hydrate?
The IUPAC name of 2-chloro-N-[4-ethoxy-3-(1,2,3,4-tetrahydroisoquinolin-5-ylsulfamoyl)phenyl]acetamide;hydrate (CID 67984229) is 2-chloro-N-[4-ethoxy-3-(1,2,3,4-tetrahydroisoquinolin-5-ylsulfamoyl)phenyl]acetamide;hydrate.
What is the SMILES notation for 2-chloro-N-[4-ethoxy-3-(1,2,3,4-tetrahydroisoquinolin-5-ylsulfamoyl)phenyl]acetamide;hydrate?
The canonical SMILES for 2-chloro-N-[4-ethoxy-3-(1,2,3,4-tetrahydroisoquinolin-5-ylsulfamoyl)phenyl]acetamide;hydrate is CCOc1ccc(NC(=O)CCl)cc1S(=O)(=O)Nc1cccc2c1CCNC2.O.
What is the InChIKey of 2-chloro-N-[4-ethoxy-3-(1,2,3,4-tetrahydroisoquinolin-5-ylsulfamoyl)phenyl]acetamide;hydrate?
The InChIKey is HRXUGOMNMYYJLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN3O4S.H2O/c1-2-27-17-7-6-14(22-19(24)11-20)10-18(17)28(25,26)23-16-5-3-4-13-12-21-9-8-15(13)16;/h3-7,10,21,23H,2,8-9,11-12H2,1H3,(H,22,24);1H2.
What are the key properties of 2-chloro-N-[4-ethoxy-3-(1,2,3,4-tetrahydroisoquinolin-5-ylsulfamoyl)phenyl]acetamide;hydrate?
2-chloro-N-[4-ethoxy-3-(1,2,3,4-tetrahydroisoquinolin-5-ylsulfamoyl)phenyl]acetamide;hydrate has a molecular weight of 441.94 g/mol, XLogP of 1.88, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[4-ethoxy-3-(1,2,3,4-tetrahydroisoquinolin-5-ylsulfamoyl)phenyl]acetamide;hydrate is sourced from PubChem (CID 67984229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).