1-[3-[[6-(2-ethoxyphenyl)pyrimidin-4-yl]amino]phenyl]butane-1-sulfonamide

C22H26N4O3S — CID 67609447

IUPAC1-[3-[[6-(2-ethoxyphenyl)pyrimidin-4-yl]amino]phenyl]butane-1-sulfonamide
SMILESCCCC(c1cccc(Nc2cc(-c3ccccc3OCC)ncn2)c1)S(N)(=O)=O
InChIInChI=1S/C22H26N4O3S/c1-3-8-21(30(23,27)28)16-9-7-10-17(13-16)26-22-14-19(24-15-25-22)18-11-5-6-12-20(18)29-4-2/h5-7,9-15,21H,3-4,8H2,1-2H3,(H2,23,27,28)(H,24,25,26)
InChIKeyVHDWXFYQRBAVNI-UHFFFAOYSA-N
MW426.54 g/mol
LogP4.42
Rot. Bonds9

About 1-[3-[[6-(2-ethoxyphenyl)pyrimidin-4-yl]amino]phenyl]butane-1-sulfonamide

1-[3-[[6-(2-ethoxyphenyl)pyrimidin-4-yl]amino]phenyl]butane-1-sulfonamide (PubChem CID 67609447) has the molecular formula C22H26N4O3S and a molecular weight of 426.54 g/mol. Its IUPAC name is 1-[3-[[6-(2-ethoxyphenyl)pyrimidin-4-yl]amino]phenyl]butane-1-sulfonamide.

Molecular Properties

Compound Name1-[3-[[6-(2-ethoxyphenyl)pyrimidin-4-yl]amino]phenyl]butane-1-sulfonamide
PubChem CID67609447
Molecular FormulaC22H26N4O3S
Molecular Weight426.54 g/mol
Exact Mass426.17
IUPAC Name1-[3-[[6-(2-ethoxyphenyl)pyrimidin-4-yl]amino]phenyl]butane-1-sulfonamide
SMILESCCCC(c1cccc(Nc2cc(-c3ccccc3OCC)ncn2)c1)S(N)(=O)=O
InChIInChI=1S/C22H26N4O3S/c1-3-8-21(30(23,27)28)16-9-7-10-17(13-16)26-22-14-19(24-15-25-22)18-11-5-6-12-20(18)29-4-2/h5-7,9-15,21H,3-4,8H2,1-2H3,(H2,23,27,28)(H,24,25,26)
InChIKeyVHDWXFYQRBAVNI-UHFFFAOYSA-N
XLogP4.42
TPSA107.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[6-(2-ethoxyphenyl)pyrimidin-4-yl]amino]phenyl]butane-1-sulfonamide?
The IUPAC name of 1-[3-[[6-(2-ethoxyphenyl)pyrimidin-4-yl]amino]phenyl]butane-1-sulfonamide (CID 67609447) is 1-[3-[[6-(2-ethoxyphenyl)pyrimidin-4-yl]amino]phenyl]butane-1-sulfonamide.
What is the SMILES notation for 1-[3-[[6-(2-ethoxyphenyl)pyrimidin-4-yl]amino]phenyl]butane-1-sulfonamide?
The canonical SMILES for 1-[3-[[6-(2-ethoxyphenyl)pyrimidin-4-yl]amino]phenyl]butane-1-sulfonamide is CCCC(c1cccc(Nc2cc(-c3ccccc3OCC)ncn2)c1)S(N)(=O)=O.
What is the InChIKey of 1-[3-[[6-(2-ethoxyphenyl)pyrimidin-4-yl]amino]phenyl]butane-1-sulfonamide?
The InChIKey is VHDWXFYQRBAVNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O3S/c1-3-8-21(30(23,27)28)16-9-7-10-17(13-16)26-22-14-19(24-15-25-22)18-11-5-6-12-20(18)29-4-2/h5-7,9-15,21H,3-4,8H2,1-2H3,(H2,23,27,28)(H,24,25,26).
What are the key properties of 1-[3-[[6-(2-ethoxyphenyl)pyrimidin-4-yl]amino]phenyl]butane-1-sulfonamide?
1-[3-[[6-(2-ethoxyphenyl)pyrimidin-4-yl]amino]phenyl]butane-1-sulfonamide has a molecular weight of 426.54 g/mol, XLogP of 4.42, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[6-(2-ethoxyphenyl)pyrimidin-4-yl]amino]phenyl]butane-1-sulfonamide is sourced from PubChem (CID 67609447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).