2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-(3-methylbutyl)acetamide

C21H27FN2O5S — CID 126277699

IUPAC2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-(3-methylbutyl)acetamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)NCCC(C)C)c2ccc(F)cc2)cc1OC
InChIInChI=1S/C21H27FN2O5S/c1-15(2)11-12-23-21(25)14-24(17-7-5-16(22)6-8-17)30(26,27)18-9-10-19(28-3)20(13-18)29-4/h5-10,13,15H,11-12,14H2,1-4H3,(H,23,25)
InChIKeyMIYCCRAZOXAWPL-UHFFFAOYSA-N
MW438.52 g/mol
LogP3.20
Rot. Bonds10

About 2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-(3-methylbutyl)acetamide

2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-(3-methylbutyl)acetamide (PubChem CID 126277699) has the molecular formula C21H27FN2O5S and a molecular weight of 438.52 g/mol. Its IUPAC name is 2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-(3-methylbutyl)acetamide.

Molecular Properties

Compound Name2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-(3-methylbutyl)acetamide
PubChem CID126277699
Molecular FormulaC21H27FN2O5S
Molecular Weight438.52 g/mol
Exact Mass438.16
IUPAC Name2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-(3-methylbutyl)acetamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)NCCC(C)C)c2ccc(F)cc2)cc1OC
InChIInChI=1S/C21H27FN2O5S/c1-15(2)11-12-23-21(25)14-24(17-7-5-16(22)6-8-17)30(26,27)18-9-10-19(28-3)20(13-18)29-4/h5-10,13,15H,11-12,14H2,1-4H3,(H,23,25)
InChIKeyMIYCCRAZOXAWPL-UHFFFAOYSA-N
XLogP3.20
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.52
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[3-(4-fluorophenyl)propyl]acetamide
CID 30244396
N-benzyl-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetamide
CID 1317063
N-(3-cyclopentyloxypropyl)-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetamide
CID 30244473
2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[(1S)-3-methyl-1-phenylbutyl]acetamide
CID 30379033
2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[3-[(4-fluorophenyl)methylsulfanyl]propyl]acetamide
CID 43898160
2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[(1R)-1-(4-methylphenyl)ethyl]acetamide
CID 94012475
2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[(1R)-1-(4-methoxyphenyl)ethyl]acetamide
CID 92680076
2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[3-[(4-methylphenyl)methylsulfanyl]propyl]acetamide
CID 43898155
2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)-N-(2-methoxyethyl)acetamide
CID 2261079
N-[3-(3,4-dimethoxyphenyl)propyl]-2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetamide
CID 30227497
2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)-N-(2-methylpropyl)acetamide
CID 53280494
N-(4-chlorophenyl)-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetamide
CID 126143002

Frequently Asked Questions

What is the IUPAC name of 2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-(3-methylbutyl)acetamide?
The IUPAC name of 2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-(3-methylbutyl)acetamide (CID 126277699) is 2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-(3-methylbutyl)acetamide.
What is the SMILES notation for 2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-(3-methylbutyl)acetamide?
The canonical SMILES for 2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-(3-methylbutyl)acetamide is COc1ccc(S(=O)(=O)N(CC(=O)NCCC(C)C)c2ccc(F)cc2)cc1OC.
What is the InChIKey of 2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-(3-methylbutyl)acetamide?
The InChIKey is MIYCCRAZOXAWPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN2O5S/c1-15(2)11-12-23-21(25)14-24(17-7-5-16(22)6-8-17)30(26,27)18-9-10-19(28-3)20(13-18)29-4/h5-10,13,15H,11-12,14H2,1-4H3,(H,23,25).
What are the key properties of 2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-(3-methylbutyl)acetamide?
2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-(3-methylbutyl)acetamide has a molecular weight of 438.52 g/mol, XLogP of 3.20, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-(3-methylbutyl)acetamide is sourced from PubChem (CID 126277699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).