2-[4-[(2,4-dichloro-5-methylphenyl)sulfonylamino]but-2-ynoxy]benzamide

C18H16Cl2N2O4S — CID 71803322

IUPAC2-[4-[(2,4-dichloro-5-methylphenyl)sulfonylamino]but-2-ynoxy]benzamide
SMILESCc1cc(S(=O)(=O)NCC#CCOc2ccccc2C(N)=O)c(Cl)cc1Cl
InChIInChI=1S/C18H16Cl2N2O4S/c1-12-10-17(15(20)11-14(12)19)27(24,25)22-8-4-5-9-26-16-7-3-2-6-13(16)18(21)23/h2-3,6-7,10-11,22H,8-9H2,1H3,(H2,21,23)
InChIKeyXQLXURHEURODAF-UHFFFAOYSA-N
MW427.31 g/mol
LogP2.76
Rot. Bonds6

About 2-[4-[(2,4-dichloro-5-methylphenyl)sulfonylamino]but-2-ynoxy]benzamide

2-[4-[(2,4-dichloro-5-methylphenyl)sulfonylamino]but-2-ynoxy]benzamide (PubChem CID 71803322) has the molecular formula C18H16Cl2N2O4S and a molecular weight of 427.31 g/mol. Its IUPAC name is 2-[4-[(2,4-dichloro-5-methylphenyl)sulfonylamino]but-2-ynoxy]benzamide.

Molecular Properties

Compound Name2-[4-[(2,4-dichloro-5-methylphenyl)sulfonylamino]but-2-ynoxy]benzamide
PubChem CID71803322
Molecular FormulaC18H16Cl2N2O4S
Molecular Weight427.31 g/mol
Exact Mass426.02
IUPAC Name2-[4-[(2,4-dichloro-5-methylphenyl)sulfonylamino]but-2-ynoxy]benzamide
SMILESCc1cc(S(=O)(=O)NCC#CCOc2ccccc2C(N)=O)c(Cl)cc1Cl
InChIInChI=1S/C18H16Cl2N2O4S/c1-12-10-17(15(20)11-14(12)19)27(24,25)22-8-4-5-9-26-16-7-3-2-6-13(16)18(21)23/h2-3,6-7,10-11,22H,8-9H2,1H3,(H2,21,23)
InChIKeyXQLXURHEURODAF-UHFFFAOYSA-N
XLogP2.76
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.31
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[(2,4-difluorophenyl)sulfonylamino]but-2-ynoxy]benzamide
CID 90580636
2,4-dichloro-5-methyl-N-(4-quinolin-8-yloxybut-2-ynyl)benzenesulfonamide
CID 90579967
2-[4-[(3-fluoro-4-methoxyphenyl)sulfonylamino]but-2-ynoxy]benzamide
CID 71803327
5-chloro-N-[4-(2-methoxyphenoxy)but-2-ynyl]-2-methylbenzenesulfonamide
CID 90575738
2-[4-[(2,5-difluorophenyl)methylsulfonylamino]but-2-ynoxy]benzamide
CID 90580670
2-(4-aminobut-2-ynoxy)benzamide
CID 126851898
2-but-2-ynoxybenzamide
CID 177469094
2-methoxy-N-[4-(2-methylphenoxy)but-2-ynyl]benzenesulfonamide
CID 90575454
ethyl 2-[4-(2-carbamoylphenoxy)but-2-ynylamino]-2-oxoacetate
CID 90580446
2-(4-benzamidobut-2-ynoxy)benzamide
CID 90580452
4-methoxy-N-[4-(2-methoxyphenoxy)but-2-ynyl]-3-methylbenzenesulfonamide
CID 90575722
2,4-dichloro-5-methyl-N-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]benzenesulfonamide
CID 121124008

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2,4-dichloro-5-methylphenyl)sulfonylamino]but-2-ynoxy]benzamide?
The IUPAC name of 2-[4-[(2,4-dichloro-5-methylphenyl)sulfonylamino]but-2-ynoxy]benzamide (CID 71803322) is 2-[4-[(2,4-dichloro-5-methylphenyl)sulfonylamino]but-2-ynoxy]benzamide.
What is the SMILES notation for 2-[4-[(2,4-dichloro-5-methylphenyl)sulfonylamino]but-2-ynoxy]benzamide?
The canonical SMILES for 2-[4-[(2,4-dichloro-5-methylphenyl)sulfonylamino]but-2-ynoxy]benzamide is Cc1cc(S(=O)(=O)NCC#CCOc2ccccc2C(N)=O)c(Cl)cc1Cl.
What is the InChIKey of 2-[4-[(2,4-dichloro-5-methylphenyl)sulfonylamino]but-2-ynoxy]benzamide?
The InChIKey is XQLXURHEURODAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl2N2O4S/c1-12-10-17(15(20)11-14(12)19)27(24,25)22-8-4-5-9-26-16-7-3-2-6-13(16)18(21)23/h2-3,6-7,10-11,22H,8-9H2,1H3,(H2,21,23).
What are the key properties of 2-[4-[(2,4-dichloro-5-methylphenyl)sulfonylamino]but-2-ynoxy]benzamide?
2-[4-[(2,4-dichloro-5-methylphenyl)sulfonylamino]but-2-ynoxy]benzamide has a molecular weight of 427.31 g/mol, XLogP of 2.76, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2,4-dichloro-5-methylphenyl)sulfonylamino]but-2-ynoxy]benzamide is sourced from PubChem (CID 71803322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).