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

C22H22FN3O5S — CID 30265573

IUPAC2-(N-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroanilino)-N-(pyridin-4-ylmethyl)acetamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)NCc2ccncc2)c2ccccc2F)cc1OC
InChIInChI=1S/C22H22FN3O5S/c1-30-20-8-7-17(13-21(20)31-2)32(28,29)26(19-6-4-3-5-18(19)23)15-22(27)25-14-16-9-11-24-12-10-16/h3-13H,14-15H2,1-2H3,(H,25,27)
InChIKeyGKZFWZGKNFROBD-UHFFFAOYSA-N
MW459.50 g/mol
LogP2.75
Rot. Bonds9

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

2-(N-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroanilino)-N-(pyridin-4-ylmethyl)acetamide (PubChem CID 30265573) has the molecular formula C22H22FN3O5S and a molecular weight of 459.50 g/mol. Its IUPAC name is 2-(N-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroanilino)-N-(pyridin-4-ylmethyl)acetamide.

Molecular Properties

Compound Name2-(N-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroanilino)-N-(pyridin-4-ylmethyl)acetamide
PubChem CID30265573
Molecular FormulaC22H22FN3O5S
Molecular Weight459.50 g/mol
Exact Mass459.13
IUPAC Name2-(N-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroanilino)-N-(pyridin-4-ylmethyl)acetamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)NCc2ccncc2)c2ccccc2F)cc1OC
InChIInChI=1S/C22H22FN3O5S/c1-30-20-8-7-17(13-21(20)31-2)32(28,29)26(19-6-4-3-5-18(19)23)15-22(27)25-14-16-9-11-24-12-10-16/h3-13H,14-15H2,1-2H3,(H,25,27)
InChIKeyGKZFWZGKNFROBD-UHFFFAOYSA-N
XLogP2.75
TPSA97.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.50
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-benzyl-2-(N-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroanilino)acetamide
CID 30256831
2-(N-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroanilino)-N-[(3-methylphenyl)methyl]acetamide
CID 30272961
N-[(3,4-diethoxyphenyl)methyl]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroanilino)acetamide
CID 43901024
2-(2-fluoro-N-thiophen-2-ylsulfonylanilino)-N-(pyridin-4-ylmethyl)acetamide
CID 30265604
2-(N-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroanilino)-N-naphthalen-1-ylacetamide
CID 30259391
2-(N-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroanilino)-N-[3-(4-methylphenyl)propyl]acetamide
CID 30271537
2-(N-(4-methoxy-3-methylphenyl)sulfonylanilino)-N-(pyridin-4-ylmethyl)acetamide
CID 30265589
2-(N-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroanilino)-N-(3-fluorophenyl)acetamide
CID 30266174
N-benzyl-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetamide
CID 1317063
N-(2-benzylbutyl)-2-(N-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroanilino)acetamide
CID 43901290
N-benzhydryl-2-(N-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroanilino)acetamide
CID 43900869
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetamide
CID 30264278

Frequently Asked Questions

What is the IUPAC name of 2-(N-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroanilino)-N-(pyridin-4-ylmethyl)acetamide?
The IUPAC name of 2-(N-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroanilino)-N-(pyridin-4-ylmethyl)acetamide (CID 30265573) is 2-(N-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroanilino)-N-(pyridin-4-ylmethyl)acetamide.
What is the SMILES notation for 2-(N-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroanilino)-N-(pyridin-4-ylmethyl)acetamide?
The canonical SMILES for 2-(N-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroanilino)-N-(pyridin-4-ylmethyl)acetamide is COc1ccc(S(=O)(=O)N(CC(=O)NCc2ccncc2)c2ccccc2F)cc1OC.
What is the InChIKey of 2-(N-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroanilino)-N-(pyridin-4-ylmethyl)acetamide?
The InChIKey is GKZFWZGKNFROBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O5S/c1-30-20-8-7-17(13-21(20)31-2)32(28,29)26(19-6-4-3-5-18(19)23)15-22(27)25-14-16-9-11-24-12-10-16/h3-13H,14-15H2,1-2H3,(H,25,27).
What are the key properties of 2-(N-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroanilino)-N-(pyridin-4-ylmethyl)acetamide?
2-(N-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroanilino)-N-(pyridin-4-ylmethyl)acetamide has a molecular weight of 459.50 g/mol, XLogP of 2.75, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroanilino)-N-(pyridin-4-ylmethyl)acetamide is sourced from PubChem (CID 30265573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).