(3,3-dimethyl-2-oxobutyl) 2-chloro-5-[(2-methoxyphenyl)-prop-2-enylsulfamoyl]benzoate

C23H26ClNO6S — CID 42977798

IUPAC(3,3-dimethyl-2-oxobutyl) 2-chloro-5-[(2-methoxyphenyl)-prop-2-enylsulfamoyl]benzoate
SMILESC=CCN(c1ccccc1OC)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)C(C)(C)C)c1
InChIInChI=1S/C23H26ClNO6S/c1-6-13-25(19-9-7-8-10-20(19)30-5)32(28,29)16-11-12-18(24)17(14-16)22(27)31-15-21(26)23(2,3)4/h6-12,14H,1,13,15H2,2-5H3
InChIKeyRPDAMYHMXYVTPE-UHFFFAOYSA-N
MW479.98 g/mol
LogP4.50
Rot. Bonds9

About (3,3-dimethyl-2-oxobutyl) 2-chloro-5-[(2-methoxyphenyl)-prop-2-enylsulfamoyl]benzoate

(3,3-dimethyl-2-oxobutyl) 2-chloro-5-[(2-methoxyphenyl)-prop-2-enylsulfamoyl]benzoate (PubChem CID 42977798) has the molecular formula C23H26ClNO6S and a molecular weight of 479.98 g/mol. Its IUPAC name is (3,3-dimethyl-2-oxobutyl) 2-chloro-5-[(2-methoxyphenyl)-prop-2-enylsulfamoyl]benzoate.

Molecular Properties

Compound Name(3,3-dimethyl-2-oxobutyl) 2-chloro-5-[(2-methoxyphenyl)-prop-2-enylsulfamoyl]benzoate
PubChem CID42977798
Molecular FormulaC23H26ClNO6S
Molecular Weight479.98 g/mol
Exact Mass479.12
IUPAC Name(3,3-dimethyl-2-oxobutyl) 2-chloro-5-[(2-methoxyphenyl)-prop-2-enylsulfamoyl]benzoate
SMILESC=CCN(c1ccccc1OC)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)C(C)(C)C)c1
InChIInChI=1S/C23H26ClNO6S/c1-6-13-25(19-9-7-8-10-20(19)30-5)32(28,29)16-11-12-18(24)17(14-16)22(27)31-15-21(26)23(2,3)4/h6-12,14H,1,13,15H2,2-5H3
InChIKeyRPDAMYHMXYVTPE-UHFFFAOYSA-N
XLogP4.50
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.98
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(butan-2-ylamino)-2-oxoethyl] 2-chloro-5-[(2-methoxyphenyl)-prop-2-enylsulfamoyl]benzoate
CID 42978970
[2-(2-cyanoethylamino)-2-oxoethyl] 2-chloro-5-[(2-methoxyphenyl)-prop-2-enylsulfamoyl]benzoate
CID 42984668
(2-methoxy-2-oxoethyl) 2-chloro-5-[phenyl(prop-2-enyl)sulfamoyl]benzoate
CID 16569634
N-(3-acetylphenyl)-2-chloro-5-[(2-methoxyphenyl)-prop-2-enylsulfamoyl]benzamide
CID 2711528
2-chloro-N-(2,3-dihydro-1H-inden-1-yl)-5-[(2-methoxyphenyl)-prop-2-enylsulfamoyl]benzamide
CID 55456823
2-chloro-N-(furan-3-ylmethyl)-5-[(2-methoxyphenyl)-prop-2-enylsulfamoyl]benzamide
CID 55838273
N-(3-butoxypropyl)-2-chloro-5-[(2-methoxyphenyl)-prop-2-enylsulfamoyl]benzamide
CID 46799052
3-chloro-N-(2-chlorophenyl)-4-methoxy-N-prop-2-enylbenzenesulfonamide
CID 100510758
2,5-dichloro-N-(2-methoxyphenyl)-N-prop-2-enylbenzenesulfonamide
CID 100507319
2-chloro-5-[(2-methoxyphenyl)-prop-2-enylsulfamoyl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide
CID 2673164
N-(2-chlorophenyl)-3-fluoro-4-methoxy-N-prop-2-enylbenzenesulfonamide
CID 100542077
[2-(dimethylamino)-2-oxoethyl] 2-chloro-5-[(4-methoxyphenyl)-prop-2-enylsulfamoyl]benzoate
CID 16537435

Frequently Asked Questions

What is the IUPAC name of (3,3-dimethyl-2-oxobutyl) 2-chloro-5-[(2-methoxyphenyl)-prop-2-enylsulfamoyl]benzoate?
The IUPAC name of (3,3-dimethyl-2-oxobutyl) 2-chloro-5-[(2-methoxyphenyl)-prop-2-enylsulfamoyl]benzoate (CID 42977798) is (3,3-dimethyl-2-oxobutyl) 2-chloro-5-[(2-methoxyphenyl)-prop-2-enylsulfamoyl]benzoate.
What is the SMILES notation for (3,3-dimethyl-2-oxobutyl) 2-chloro-5-[(2-methoxyphenyl)-prop-2-enylsulfamoyl]benzoate?
The canonical SMILES for (3,3-dimethyl-2-oxobutyl) 2-chloro-5-[(2-methoxyphenyl)-prop-2-enylsulfamoyl]benzoate is C=CCN(c1ccccc1OC)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)C(C)(C)C)c1.
What is the InChIKey of (3,3-dimethyl-2-oxobutyl) 2-chloro-5-[(2-methoxyphenyl)-prop-2-enylsulfamoyl]benzoate?
The InChIKey is RPDAMYHMXYVTPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClNO6S/c1-6-13-25(19-9-7-8-10-20(19)30-5)32(28,29)16-11-12-18(24)17(14-16)22(27)31-15-21(26)23(2,3)4/h6-12,14H,1,13,15H2,2-5H3.
What are the key properties of (3,3-dimethyl-2-oxobutyl) 2-chloro-5-[(2-methoxyphenyl)-prop-2-enylsulfamoyl]benzoate?
(3,3-dimethyl-2-oxobutyl) 2-chloro-5-[(2-methoxyphenyl)-prop-2-enylsulfamoyl]benzoate has a molecular weight of 479.98 g/mol, XLogP of 4.50, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-dimethyl-2-oxobutyl) 2-chloro-5-[(2-methoxyphenyl)-prop-2-enylsulfamoyl]benzoate is sourced from PubChem (CID 42977798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).