3-(benzenesulfonyl)-N-(4-quinolin-7-yloxybut-2-ynyl)propanamide

C22H20N2O4S — CID 90580234

IUPAC3-(benzenesulfonyl)-N-(4-quinolin-7-yloxybut-2-ynyl)propanamide
SMILESO=C(CCS(=O)(=O)c1ccccc1)NCC#CCOc1ccc2cccnc2c1
InChIInChI=1S/C22H20N2O4S/c25-22(12-16-29(26,27)20-8-2-1-3-9-20)24-13-4-5-15-28-19-11-10-18-7-6-14-23-21(18)17-19/h1-3,6-11,14,17H,12-13,15-16H2,(H,24,25)
InChIKeyNKLMFNMDKAJGRV-UHFFFAOYSA-N
MW408.48 g/mol
LogP2.60
Rot. Bonds7

About 3-(benzenesulfonyl)-N-(4-quinolin-7-yloxybut-2-ynyl)propanamide

3-(benzenesulfonyl)-N-(4-quinolin-7-yloxybut-2-ynyl)propanamide (PubChem CID 90580234) has the molecular formula C22H20N2O4S and a molecular weight of 408.48 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-N-(4-quinolin-7-yloxybut-2-ynyl)propanamide.

Molecular Properties

Compound Name3-(benzenesulfonyl)-N-(4-quinolin-7-yloxybut-2-ynyl)propanamide
PubChem CID90580234
Molecular FormulaC22H20N2O4S
Molecular Weight408.48 g/mol
Exact Mass408.11
IUPAC Name3-(benzenesulfonyl)-N-(4-quinolin-7-yloxybut-2-ynyl)propanamide
SMILESO=C(CCS(=O)(=O)c1ccccc1)NCC#CCOc1ccc2cccnc2c1
InChIInChI=1S/C22H20N2O4S/c25-22(12-16-29(26,27)20-8-2-1-3-9-20)24-13-4-5-15-28-19-11-10-18-7-6-14-23-21(18)17-19/h1-3,6-11,14,17H,12-13,15-16H2,(H,24,25)
InChIKeyNKLMFNMDKAJGRV-UHFFFAOYSA-N
XLogP2.60
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-N-(4-quinolin-7-yloxybut-2-ynyl)propanamide
CID 90580076
4-(4-chlorophenyl)-4-oxo-N-(4-quinolin-7-yloxybut-2-ynyl)butanamide
CID 90580032
2-(4-ethoxyphenoxy)-N-(4-quinolin-7-yloxybut-2-ynyl)acetamide
CID 90580148
1-ethyl-3-(4-quinolin-7-yloxybut-2-ynyl)urea
CID 90580309
2-phenoxy-N-(4-quinolin-7-yloxybut-2-ynyl)benzamide
CID 90580039
N-[4-(4-quinolin-7-yloxybut-2-ynylsulfamoyl)phenyl]acetamide
CID 90580327
4-tert-butyl-N-(4-quinolin-7-yloxybut-2-ynyl)benzamide
CID 90580086
1-(2-ethoxyphenyl)-3-(4-quinolin-7-yloxybut-2-ynyl)urea
CID 90580295
2,3-dimethoxy-N-(4-quinolin-7-yloxybut-2-ynyl)benzamide
CID 90580096
3-bromo-N-(4-quinolin-7-yloxybut-2-ynyl)benzamide
CID 90580109
N-(4-quinolin-7-yloxybut-2-ynyl)-4-(trifluoromethoxy)benzenesulfonamide
CID 90580361
2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-(4-quinolin-7-yloxybut-2-ynyl)acetamide
CID 90580001

Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-N-(4-quinolin-7-yloxybut-2-ynyl)propanamide?
The IUPAC name of 3-(benzenesulfonyl)-N-(4-quinolin-7-yloxybut-2-ynyl)propanamide (CID 90580234) is 3-(benzenesulfonyl)-N-(4-quinolin-7-yloxybut-2-ynyl)propanamide.
What is the SMILES notation for 3-(benzenesulfonyl)-N-(4-quinolin-7-yloxybut-2-ynyl)propanamide?
The canonical SMILES for 3-(benzenesulfonyl)-N-(4-quinolin-7-yloxybut-2-ynyl)propanamide is O=C(CCS(=O)(=O)c1ccccc1)NCC#CCOc1ccc2cccnc2c1.
What is the InChIKey of 3-(benzenesulfonyl)-N-(4-quinolin-7-yloxybut-2-ynyl)propanamide?
The InChIKey is NKLMFNMDKAJGRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O4S/c25-22(12-16-29(26,27)20-8-2-1-3-9-20)24-13-4-5-15-28-19-11-10-18-7-6-14-23-21(18)17-19/h1-3,6-11,14,17H,12-13,15-16H2,(H,24,25).
What are the key properties of 3-(benzenesulfonyl)-N-(4-quinolin-7-yloxybut-2-ynyl)propanamide?
3-(benzenesulfonyl)-N-(4-quinolin-7-yloxybut-2-ynyl)propanamide has a molecular weight of 408.48 g/mol, XLogP of 2.60, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-N-(4-quinolin-7-yloxybut-2-ynyl)propanamide is sourced from PubChem (CID 90580234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).