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

C23H25N3O5S — CID 1107806

IUPAC2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)-N-(pyridin-4-ylmethyl)acetamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)NCc2ccncc2)c2ccc(C)cc2)cc1OC
InChIInChI=1S/C23H25N3O5S/c1-17-4-6-19(7-5-17)26(16-23(27)25-15-18-10-12-24-13-11-18)32(28,29)20-8-9-21(30-2)22(14-20)31-3/h4-14H,15-16H2,1-3H3,(H,25,27)
InChIKeyTWMRRYJGGLJEHU-UHFFFAOYSA-N
MW455.54 g/mol
LogP2.92
Rot. Bonds9

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

2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)-N-(pyridin-4-ylmethyl)acetamide (PubChem CID 1107806) has the molecular formula C23H25N3O5S and a molecular weight of 455.54 g/mol. Its IUPAC name is 2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)-N-(pyridin-4-ylmethyl)acetamide.

Molecular Properties

Compound Name2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)-N-(pyridin-4-ylmethyl)acetamide
PubChem CID1107806
Molecular FormulaC23H25N3O5S
Molecular Weight455.54 g/mol
Exact Mass455.15
IUPAC Name2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)-N-(pyridin-4-ylmethyl)acetamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)NCc2ccncc2)c2ccc(C)cc2)cc1OC
InChIInChI=1S/C23H25N3O5S/c1-17-4-6-19(7-5-17)26(16-23(27)25-15-18-10-12-24-13-11-18)32(28,29)20-8-9-21(30-2)22(14-20)31-3/h4-14H,15-16H2,1-3H3,(H,25,27)
InChIKeyTWMRRYJGGLJEHU-UHFFFAOYSA-N
XLogP2.92
TPSA97.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.54
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-((4-Methoxyphenyl)sulfonyl)-N-(2-((1E)-2-(1-oxido-4-pyridinyl)ethenyl)phenyl)acetamide
CID 9888590
3,4-Dimethoxy-N-pyridin-3-ylmethyl-benzenesulfonamide
CID 1141964
N-Hydroxy-N~2~-[(4-Methoxyphenyl)sulfonyl]-N~2~-(Pyridin-4-Ylmethyl)glycinamide
CID 10831751
3,4-Dimethoxy-N-pyridin-3-yl-benzenesulfonamide
CID 778317
1-(4-methoxyphenyl)sulfonyl-N-(pyridin-4-ylmethyl)piperidine-3-carboxamide
CID 2981499
4-Benzylsulfanyl-N-hydroxy-2-((4-methoxy-benzenesulfonyl)-{[(pyridin-3-ylmethyl)-carbamoyl]-methyl}-amino)-butyramide
CID 10231253
2-(4-Methoxy-3-methyl-benzenesulfonylamino)-N-pyridin-4-ylmethyl-propionamide
CID 2988175
3,4-dimethoxy-N'-[(1Z)-1-(pyridin-4-yl)ethylidene]benzenesulfonohydrazide
CID 25237445
2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-(pyridin-3-ylmethyl)acetamide
CID 989151
2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-(pyridin-4-ylmethyl)acetamide
CID 1306472
3,4-dimethoxy-N-(pyridin-4-ylmethyl)benzenesulfonamide
CID 870239
4-[[(3,4-dimethoxyphenyl)sulfonylamino]methyl]-N-pyridin-3-ylbenzamide
CID 70572703

Frequently Asked Questions

What is the IUPAC name of 2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)-N-(pyridin-4-ylmethyl)acetamide?
The IUPAC name of 2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)-N-(pyridin-4-ylmethyl)acetamide (CID 1107806) is 2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)-N-(pyridin-4-ylmethyl)acetamide.
What is the SMILES notation for 2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)-N-(pyridin-4-ylmethyl)acetamide?
The canonical SMILES for 2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)-N-(pyridin-4-ylmethyl)acetamide is COc1ccc(S(=O)(=O)N(CC(=O)NCc2ccncc2)c2ccc(C)cc2)cc1OC.
What is the InChIKey of 2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)-N-(pyridin-4-ylmethyl)acetamide?
The InChIKey is TWMRRYJGGLJEHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O5S/c1-17-4-6-19(7-5-17)26(16-23(27)25-15-18-10-12-24-13-11-18)32(28,29)20-8-9-21(30-2)22(14-20)31-3/h4-14H,15-16H2,1-3H3,(H,25,27).
What are the key properties of 2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)-N-(pyridin-4-ylmethyl)acetamide?
2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)-N-(pyridin-4-ylmethyl)acetamide has a molecular weight of 455.54 g/mol, XLogP of 2.92, 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-4-methylanilino)-N-(pyridin-4-ylmethyl)acetamide is sourced from PubChem (CID 1107806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).