2-(cyclobutanecarbonyl)-N-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide

C22H26N2O4S — CID 70767149

IUPAC2-(cyclobutanecarbonyl)-N-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide
SMILESO=C(C1CCC1)N1CCc2cc(S(=O)(=O)NCCOc3ccccc3)ccc2C1
InChIInChI=1S/C22H26N2O4S/c25-22(17-5-4-6-17)24-13-11-18-15-21(10-9-19(18)16-24)29(26,27)23-12-14-28-20-7-2-1-3-8-20/h1-3,7-10,15,17,23H,4-6,11-14,16H2
InChIKeyOVKBREJJQISVJQ-UHFFFAOYSA-N
MW414.53 g/mol
LogP2.73
Rot. Bonds7

About 2-(cyclobutanecarbonyl)-N-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide

2-(cyclobutanecarbonyl)-N-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide (PubChem CID 70767149) has the molecular formula C22H26N2O4S and a molecular weight of 414.53 g/mol. Its IUPAC name is 2-(cyclobutanecarbonyl)-N-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide.

Molecular Properties

Compound Name2-(cyclobutanecarbonyl)-N-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide
PubChem CID70767149
Molecular FormulaC22H26N2O4S
Molecular Weight414.53 g/mol
Exact Mass414.16
IUPAC Name2-(cyclobutanecarbonyl)-N-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide
SMILESO=C(C1CCC1)N1CCc2cc(S(=O)(=O)NCCOc3ccccc3)ccc2C1
InChIInChI=1S/C22H26N2O4S/c25-22(17-5-4-6-17)24-13-11-18-15-21(10-9-19(18)16-24)29(26,27)23-12-14-28-20-7-2-1-3-8-20/h1-3,7-10,15,17,23H,4-6,11-14,16H2
InChIKeyOVKBREJJQISVJQ-UHFFFAOYSA-N
XLogP2.73
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(cyclopropanecarbonyl)-N-[2-(3-methoxyphenoxy)ethyl]-2,3-dihydroindole-5-sulfonamide
CID 100555023
N-[2-(4-tert-butylphenoxy)ethyl]-1-(cyclopropanecarbonyl)-2,3-dihydroindole-5-sulfonamide
CID 100561594
N-[2-(cyclopropanecarbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 16944208
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 110370914
N-methyl-2-(2-phenoxyacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 110644291
2-(cyclohexanecarbonyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 110294055
2-[(2S,3R)-2-amino-3-hydroxybutanoyl]-N-(2-methoxyethyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide
CID 70706891
cyclopentyl-(7-piperidin-1-ylsulfonyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 110644472
2-(cyclohexanecarbonyl)-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
CID 69041392
1-acetyl-N-[4-oxo-4-[3-(2-phenoxyethyl)pyrrolidin-1-yl]butyl]-2,3-dihydroindole-5-sulfonamide
CID 91919977
3-[4-(cyclobutanecarbonyl)piperazine-1-carbonyl]-N-(2-methoxyethyl)benzenesulfonamide
CID 56511421
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-(cyclobutanecarbonyl)-N-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide?
The IUPAC name of 2-(cyclobutanecarbonyl)-N-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide (CID 70767149) is 2-(cyclobutanecarbonyl)-N-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide.
What is the SMILES notation for 2-(cyclobutanecarbonyl)-N-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide?
The canonical SMILES for 2-(cyclobutanecarbonyl)-N-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide is O=C(C1CCC1)N1CCc2cc(S(=O)(=O)NCCOc3ccccc3)ccc2C1.
What is the InChIKey of 2-(cyclobutanecarbonyl)-N-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide?
The InChIKey is OVKBREJJQISVJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O4S/c25-22(17-5-4-6-17)24-13-11-18-15-21(10-9-19(18)16-24)29(26,27)23-12-14-28-20-7-2-1-3-8-20/h1-3,7-10,15,17,23H,4-6,11-14,16H2.
What are the key properties of 2-(cyclobutanecarbonyl)-N-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide?
2-(cyclobutanecarbonyl)-N-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide has a molecular weight of 414.53 g/mol, XLogP of 2.73, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclobutanecarbonyl)-N-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide is sourced from PubChem (CID 70767149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).