N-[5-(diethylsulfamoyl)-2-hydroxyphenyl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)acetamide

C21H27N3O4S — CID 3484885

IUPACN-[5-(diethylsulfamoyl)-2-hydroxyphenyl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)acetamide
SMILESCCN(CC)S(=O)(=O)c1ccc(O)c(NC(=O)CN2CCc3ccccc3C2)c1
InChIInChI=1S/C21H27N3O4S/c1-3-24(4-2)29(27,28)18-9-10-20(25)19(13-18)22-21(26)15-23-12-11-16-7-5-6-8-17(16)14-23/h5-10,13,25H,3-4,11-12,14-15H2,1-2H3,(H,22,26)
InChIKeyDQQIZVNRLUGZHU-UHFFFAOYSA-N
MW417.53 g/mol
LogP2.42
Rot. Bonds7

About N-[5-(diethylsulfamoyl)-2-hydroxyphenyl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)acetamide

N-[5-(diethylsulfamoyl)-2-hydroxyphenyl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)acetamide (PubChem CID 3484885) has the molecular formula C21H27N3O4S and a molecular weight of 417.53 g/mol. Its IUPAC name is N-[5-(diethylsulfamoyl)-2-hydroxyphenyl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)acetamide.

Molecular Properties

Compound NameN-[5-(diethylsulfamoyl)-2-hydroxyphenyl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)acetamide
PubChem CID3484885
Molecular FormulaC21H27N3O4S
Molecular Weight417.53 g/mol
Exact Mass417.17
IUPAC NameN-[5-(diethylsulfamoyl)-2-hydroxyphenyl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)acetamide
SMILESCCN(CC)S(=O)(=O)c1ccc(O)c(NC(=O)CN2CCc3ccccc3C2)c1
InChIInChI=1S/C21H27N3O4S/c1-3-24(4-2)29(27,28)18-9-10-20(25)19(13-18)22-21(26)15-23-12-11-16-7-5-6-8-17(16)14-23/h5-10,13,25H,3-4,11-12,14-15H2,1-2H3,(H,22,26)
InChIKeyDQQIZVNRLUGZHU-UHFFFAOYSA-N
XLogP2.42
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[5-(diethylsulfamoyl)-2-hydroxyphenyl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-[(2-hydroxy-5-piperidin-1-ylsulfonylphenyl)sulfamoyl]phenyl]acetamide
CID 4833255
{(2-Hydroxy-phenyl)-[2-((2-hydroxy-phenyl)-{[2-(4-sulfamoyl-phenyl)-ethylcarbamoyl]-methyl}-amino)-ethyl]-amino}-acetic acid
CID 11006065
[(2-Hydroxy-phenyl)-(2-{(2-hydroxy-phenyl)-[(4-sulfamoyl-benzylcarbamoyl)-methyl]-amino}-ethyl)-amino]-acetic acid
CID 11081987
[(2-Hydroxy-phenyl)-(2-{(2-hydroxy-phenyl)-[(3-sulfamoyl-phenylcarbamoyl)-methyl]-amino}-ethyl)-amino]-acetic acid
CID 11103269
2-(3,4-dihydro-2H-quinolin-1-yl)-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)acetamide
CID 4966306
(E)-N-(2-hydroxy-5-sulfamoylphenyl)-3-(4-methylphenyl)prop-2-enamide
CID 6295909
N-[2-methoxy-5-({4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}sulfonyl)phenyl]acetamide
CID 6461975
2-[4-(2-hydroxyphenyl)piperazin-1-yl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
CID 2399256
2-(4-butylphenyl)-N-(2-hydroxy-5-morpholin-4-ylsulfonylphenyl)acetamide
CID 16306230
N-(2-hydroxyphenyl)-2-[methyl(naphthalen-2-ylsulfonyl)amino]acetamide
CID 40089570
2-(N-Methyl4-acetyl-3,4-dihydro-2H-1,4-benzoxazine-6-sulfonamido)-N-(4-methylphenyl)acetamide
CID 20969704
N-(2-hydroxyphenyl)-2-[(4-methylphenyl)sulfonylamino]acetamide
CID 82017538

Frequently Asked Questions

What is the IUPAC name of N-[5-(diethylsulfamoyl)-2-hydroxyphenyl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)acetamide?
The IUPAC name of N-[5-(diethylsulfamoyl)-2-hydroxyphenyl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)acetamide (CID 3484885) is N-[5-(diethylsulfamoyl)-2-hydroxyphenyl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)acetamide.
What is the SMILES notation for N-[5-(diethylsulfamoyl)-2-hydroxyphenyl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)acetamide?
The canonical SMILES for N-[5-(diethylsulfamoyl)-2-hydroxyphenyl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)acetamide is CCN(CC)S(=O)(=O)c1ccc(O)c(NC(=O)CN2CCc3ccccc3C2)c1.
What is the InChIKey of N-[5-(diethylsulfamoyl)-2-hydroxyphenyl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)acetamide?
The InChIKey is DQQIZVNRLUGZHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O4S/c1-3-24(4-2)29(27,28)18-9-10-20(25)19(13-18)22-21(26)15-23-12-11-16-7-5-6-8-17(16)14-23/h5-10,13,25H,3-4,11-12,14-15H2,1-2H3,(H,22,26).
What are the key properties of N-[5-(diethylsulfamoyl)-2-hydroxyphenyl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)acetamide?
N-[5-(diethylsulfamoyl)-2-hydroxyphenyl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)acetamide has a molecular weight of 417.53 g/mol, XLogP of 2.42, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(diethylsulfamoyl)-2-hydroxyphenyl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)acetamide is sourced from PubChem (CID 3484885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).