[[4-[3-(4-chlorophenyl)prop-2-ynoxy]phenyl]sulfonyl-methylamino] 3,3-dimethylbutanoate

C22H24ClNO5S — CID 54493564

IUPAC[[4-[3-(4-chlorophenyl)prop-2-ynoxy]phenyl]sulfonyl-methylamino] 3,3-dimethylbutanoate
SMILESCN(OC(=O)CC(C)(C)C)S(=O)(=O)c1ccc(OCC#Cc2ccc(Cl)cc2)cc1
InChIInChI=1S/C22H24ClNO5S/c1-22(2,3)16-21(25)29-24(4)30(26,27)20-13-11-19(12-14-20)28-15-5-6-17-7-9-18(23)10-8-17/h7-14H,15-16H2,1-4H3
InChIKeyXXMHSFFWORCOHW-UHFFFAOYSA-N
MW449.96 g/mol
LogP4.29
Rot. Bonds6

About [[4-[3-(4-chlorophenyl)prop-2-ynoxy]phenyl]sulfonyl-methylamino] 3,3-dimethylbutanoate

[[4-[3-(4-chlorophenyl)prop-2-ynoxy]phenyl]sulfonyl-methylamino] 3,3-dimethylbutanoate (PubChem CID 54493564) has the molecular formula C22H24ClNO5S and a molecular weight of 449.96 g/mol. Its IUPAC name is [[4-[3-(4-chlorophenyl)prop-2-ynoxy]phenyl]sulfonyl-methylamino] 3,3-dimethylbutanoate.

Molecular Properties

Compound Name[[4-[3-(4-chlorophenyl)prop-2-ynoxy]phenyl]sulfonyl-methylamino] 3,3-dimethylbutanoate
PubChem CID54493564
Molecular FormulaC22H24ClNO5S
Molecular Weight449.96 g/mol
Exact Mass449.11
IUPAC Name[[4-[3-(4-chlorophenyl)prop-2-ynoxy]phenyl]sulfonyl-methylamino] 3,3-dimethylbutanoate
SMILESCN(OC(=O)CC(C)(C)C)S(=O)(=O)c1ccc(OCC#Cc2ccc(Cl)cc2)cc1
InChIInChI=1S/C22H24ClNO5S/c1-22(2,3)16-21(25)29-24(4)30(26,27)20-13-11-19(12-14-20)28-15-5-6-17-7-9-18(23)10-8-17/h7-14H,15-16H2,1-4H3
InChIKeyXXMHSFFWORCOHW-UHFFFAOYSA-N
XLogP4.29
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.96
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(4-but-2-ynoxyphenyl)sulfonyl-methylamino] cyclohexanecarboxylate
CID 86587114
4-but-2-ynoxy-N-(1-hydroxypropan-2-yl)-N-methylbenzenesulfonamide
CID 18357026
2-[(4-but-2-ynoxyphenyl)sulfonyl-methylamino]-N-hydroxy-3-methylsulfanylbutanamide
CID 10271493
2-bromo-N-[2-(4-chlorophenoxy)ethyl]-N,2-dimethylpropanamide
CID 115649486
2-(4-chlorophenoxy)ethyl 4-(dimethylsulfamoyl)benzoate
CID 2602447
2-(4-chlorophenoxy)-N-[4-(dimethylsulfamoyl)phenyl]acetamide
CID 2710578
5-[3-(4-chlorophenoxy)prop-1-ynyl]-N-[2-(dimethylamino)-2-oxoethyl]-3-hydroxypyridine-2-carboxamide
CID 129027096
1-but-2-ynoxy-4-chlorobenzene
CID 64765646
5-bromo-N-hydroxy-2-[[4-[3-(3-hydroxyphenyl)prop-2-ynoxy]phenyl]sulfonyl-methylamino]-3-methylbenzamide
CID 23506744
2-(4-chlorophenoxy)-N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]-2-methylpropanamide
CID 90551885
4-chloro-N-(3,3-dimethyl-2-oxobutyl)-N-methylbenzenesulfonamide
CID 171725644
4-chloro-N-methyl-N-[2-(4-methylphenoxy)ethyl]benzenesulfonamide
CID 26057393

Frequently Asked Questions

What is the IUPAC name of [[4-[3-(4-chlorophenyl)prop-2-ynoxy]phenyl]sulfonyl-methylamino] 3,3-dimethylbutanoate?
The IUPAC name of [[4-[3-(4-chlorophenyl)prop-2-ynoxy]phenyl]sulfonyl-methylamino] 3,3-dimethylbutanoate (CID 54493564) is [[4-[3-(4-chlorophenyl)prop-2-ynoxy]phenyl]sulfonyl-methylamino] 3,3-dimethylbutanoate.
What is the SMILES notation for [[4-[3-(4-chlorophenyl)prop-2-ynoxy]phenyl]sulfonyl-methylamino] 3,3-dimethylbutanoate?
The canonical SMILES for [[4-[3-(4-chlorophenyl)prop-2-ynoxy]phenyl]sulfonyl-methylamino] 3,3-dimethylbutanoate is CN(OC(=O)CC(C)(C)C)S(=O)(=O)c1ccc(OCC#Cc2ccc(Cl)cc2)cc1.
What is the InChIKey of [[4-[3-(4-chlorophenyl)prop-2-ynoxy]phenyl]sulfonyl-methylamino] 3,3-dimethylbutanoate?
The InChIKey is XXMHSFFWORCOHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClNO5S/c1-22(2,3)16-21(25)29-24(4)30(26,27)20-13-11-19(12-14-20)28-15-5-6-17-7-9-18(23)10-8-17/h7-14H,15-16H2,1-4H3.
What are the key properties of [[4-[3-(4-chlorophenyl)prop-2-ynoxy]phenyl]sulfonyl-methylamino] 3,3-dimethylbutanoate?
[[4-[3-(4-chlorophenyl)prop-2-ynoxy]phenyl]sulfonyl-methylamino] 3,3-dimethylbutanoate has a molecular weight of 449.96 g/mol, XLogP of 4.29, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-[3-(4-chlorophenyl)prop-2-ynoxy]phenyl]sulfonyl-methylamino] 3,3-dimethylbutanoate is sourced from PubChem (CID 54493564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).