N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-4-ethoxy-N-phenylbenzenesulfonamide

C25H26N2O4S — CID 173241099

IUPACN-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-4-ethoxy-N-phenylbenzenesulfonamide
SMILESCCOc1ccc(S(=O)(=O)N(c2ccccc2)C(C=O)N2CCc3ccccc3C2)cc1
InChIInChI=1S/C25H26N2O4S/c1-2-31-23-12-14-24(15-13-23)32(29,30)27(22-10-4-3-5-11-22)25(19-28)26-17-16-20-8-6-7-9-21(20)18-26/h3-15,19,25H,2,16-18H2,1H3
InChIKeyMTNNQHNYXHXHFB-UHFFFAOYSA-N
MW450.56 g/mol
LogP3.86
Rot. Bonds8

About N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-4-ethoxy-N-phenylbenzenesulfonamide

N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-4-ethoxy-N-phenylbenzenesulfonamide (PubChem CID 173241099) has the molecular formula C25H26N2O4S and a molecular weight of 450.56 g/mol. Its IUPAC name is N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-4-ethoxy-N-phenylbenzenesulfonamide.

Molecular Properties

Compound NameN-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-4-ethoxy-N-phenylbenzenesulfonamide
PubChem CID173241099
Molecular FormulaC25H26N2O4S
Molecular Weight450.56 g/mol
Exact Mass450.16
IUPAC NameN-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-4-ethoxy-N-phenylbenzenesulfonamide
SMILESCCOc1ccc(S(=O)(=O)N(c2ccccc2)C(C=O)N2CCc3ccccc3C2)cc1
InChIInChI=1S/C25H26N2O4S/c1-2-31-23-12-14-24(15-13-23)32(29,30)27(22-10-4-3-5-11-22)25(19-28)26-17-16-20-8-6-7-9-21(20)18-26/h3-15,19,25H,2,16-18H2,1H3
InChIKeyMTNNQHNYXHXHFB-UHFFFAOYSA-N
XLogP3.86
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.56
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3,4-dihydro-1H-isoquinolin-2-yl(phenyl)methylidene]-4-ethoxybenzenesulfonamide
CID 2336192
(3R,4S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-ethoxyphenyl)sulfonylthiolane 1,1-dioxide
CID 124655721
N-[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]-N-phenylmethanesulfonamide
CID 1163329
(11bS)-2-(4-ethoxyphenyl)sulfonyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
CID 51709792
N-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]phenyl]-N-ethylbenzenesulfonamide
CID 92649184
(E)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-ethoxyphenyl)prop-2-en-1-one
CID 26532550
N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]-4-ethoxybenzamide
CID 27652351
2-[3-chloro-4-(4-ethoxyphenoxy)phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline
CID 174519865
N,N-dibenzyl-4-ethoxybenzenesulfonamide
CID 1338803
2-(N-(4-ethoxyphenyl)sulfonylanilino)acetamide
CID 798122
2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(4-ethoxyphenyl)ethanamine
CID 16787975
(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-ethoxyphenoxy)propan-2-ol
CID 2381176

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-4-ethoxy-N-phenylbenzenesulfonamide?
The IUPAC name of N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-4-ethoxy-N-phenylbenzenesulfonamide (CID 173241099) is N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-4-ethoxy-N-phenylbenzenesulfonamide.
What is the SMILES notation for N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-4-ethoxy-N-phenylbenzenesulfonamide?
The canonical SMILES for N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-4-ethoxy-N-phenylbenzenesulfonamide is CCOc1ccc(S(=O)(=O)N(c2ccccc2)C(C=O)N2CCc3ccccc3C2)cc1.
What is the InChIKey of N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-4-ethoxy-N-phenylbenzenesulfonamide?
The InChIKey is MTNNQHNYXHXHFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O4S/c1-2-31-23-12-14-24(15-13-23)32(29,30)27(22-10-4-3-5-11-22)25(19-28)26-17-16-20-8-6-7-9-21(20)18-26/h3-15,19,25H,2,16-18H2,1H3.
What are the key properties of N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-4-ethoxy-N-phenylbenzenesulfonamide?
N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-4-ethoxy-N-phenylbenzenesulfonamide has a molecular weight of 450.56 g/mol, XLogP of 3.86, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-4-ethoxy-N-phenylbenzenesulfonamide is sourced from PubChem (CID 173241099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).