3-chloro-2-methyl-N-(4-quinolin-7-yloxybut-2-ynyl)benzenesulfonamide

C20H17ClN2O3S — CID 90580365

IUPAC3-chloro-2-methyl-N-(4-quinolin-7-yloxybut-2-ynyl)benzenesulfonamide
SMILESCc1c(Cl)cccc1S(=O)(=O)NCC#CCOc1ccc2cccnc2c1
InChIInChI=1S/C20H17ClN2O3S/c1-15-18(21)7-4-8-20(15)27(24,25)23-12-2-3-13-26-17-10-9-16-6-5-11-22-19(16)14-17/h4-11,14,23H,12-13H2,1H3
InChIKeySEPJOPDVEJQTIB-UHFFFAOYSA-N
MW400.89 g/mol
LogP3.56
Rot. Bonds5

About 3-chloro-2-methyl-N-(4-quinolin-7-yloxybut-2-ynyl)benzenesulfonamide

3-chloro-2-methyl-N-(4-quinolin-7-yloxybut-2-ynyl)benzenesulfonamide (PubChem CID 90580365) has the molecular formula C20H17ClN2O3S and a molecular weight of 400.89 g/mol. Its IUPAC name is 3-chloro-2-methyl-N-(4-quinolin-7-yloxybut-2-ynyl)benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-2-methyl-N-(4-quinolin-7-yloxybut-2-ynyl)benzenesulfonamide
PubChem CID90580365
Molecular FormulaC20H17ClN2O3S
Molecular Weight400.89 g/mol
Exact Mass400.06
IUPAC Name3-chloro-2-methyl-N-(4-quinolin-7-yloxybut-2-ynyl)benzenesulfonamide
SMILESCc1c(Cl)cccc1S(=O)(=O)NCC#CCOc1ccc2cccnc2c1
InChIInChI=1S/C20H17ClN2O3S/c1-15-18(21)7-4-8-20(15)27(24,25)23-12-2-3-13-26-17-10-9-16-6-5-11-22-19(16)14-17/h4-11,14,23H,12-13H2,1H3
InChIKeySEPJOPDVEJQTIB-UHFFFAOYSA-N
XLogP3.56
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.89
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-chloro-2-methyl-N-(4-quinolin-7-yloxybut-2-ynyl)benzenesulfonamide 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

5-chloro-2-methyl-N-(4-quinolin-7-yloxybut-2-ynyl)benzenesulfonamide
CID 90580362
3-chloro-4-fluoro-N-(4-quinolin-7-yloxybut-2-ynyl)benzenesulfonamide
CID 90580360
N-(4-quinolin-7-yloxybut-2-ynyl)-4-(trifluoromethoxy)benzenesulfonamide
CID 90580361
N-[4-(4-quinolin-7-yloxybut-2-ynylsulfamoyl)phenyl]acetamide
CID 90580327
2-chloro-N-(4-quinolin-7-yloxybut-2-ynyl)benzamide
CID 90580105
3-chloro-N-(4-quinolin-7-yloxybut-2-ynyl)propanamide
CID 90580076
2,4-dichloro-5-methyl-N-(4-quinolin-8-yloxybut-2-ynyl)benzenesulfonamide
CID 90579967
1-ethyl-3-(4-quinolin-7-yloxybut-2-ynyl)urea
CID 90580309
4-tert-butyl-N-(4-quinolin-7-yloxybut-2-ynyl)benzamide
CID 90580086
3-bromo-N-(4-quinolin-7-yloxybut-2-ynyl)benzamide
CID 90580109
3-(benzenesulfonyl)-N-(4-quinolin-7-yloxybut-2-ynyl)propanamide
CID 90580234
4-(4-chlorophenyl)-4-oxo-N-(4-quinolin-7-yloxybut-2-ynyl)butanamide
CID 90580032

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-methyl-N-(4-quinolin-7-yloxybut-2-ynyl)benzenesulfonamide?
The IUPAC name of 3-chloro-2-methyl-N-(4-quinolin-7-yloxybut-2-ynyl)benzenesulfonamide (CID 90580365) is 3-chloro-2-methyl-N-(4-quinolin-7-yloxybut-2-ynyl)benzenesulfonamide.
What is the SMILES notation for 3-chloro-2-methyl-N-(4-quinolin-7-yloxybut-2-ynyl)benzenesulfonamide?
The canonical SMILES for 3-chloro-2-methyl-N-(4-quinolin-7-yloxybut-2-ynyl)benzenesulfonamide is Cc1c(Cl)cccc1S(=O)(=O)NCC#CCOc1ccc2cccnc2c1.
What is the InChIKey of 3-chloro-2-methyl-N-(4-quinolin-7-yloxybut-2-ynyl)benzenesulfonamide?
The InChIKey is SEPJOPDVEJQTIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN2O3S/c1-15-18(21)7-4-8-20(15)27(24,25)23-12-2-3-13-26-17-10-9-16-6-5-11-22-19(16)14-17/h4-11,14,23H,12-13H2,1H3.
What are the key properties of 3-chloro-2-methyl-N-(4-quinolin-7-yloxybut-2-ynyl)benzenesulfonamide?
3-chloro-2-methyl-N-(4-quinolin-7-yloxybut-2-ynyl)benzenesulfonamide has a molecular weight of 400.89 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-methyl-N-(4-quinolin-7-yloxybut-2-ynyl)benzenesulfonamide is sourced from PubChem (CID 90580365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).