4-[[5-[(E)-2-(2-fluoro-5-hydroxyphenyl)ethenyl]pyrimidin-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide

C24H26FN5O3S — CID 16662595

IUPAC4-[[5-[(E)-2-(2-fluoro-5-hydroxyphenyl)ethenyl]pyrimidin-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
SMILESO=S(=O)(NCCN1CCCC1)c1ccc(Nc2ncc(/C=C/c3cc(O)ccc3F)cn2)cc1
InChIInChI=1S/C24H26FN5O3S/c25-23-10-7-21(31)15-19(23)4-3-18-16-26-24(27-17-18)29-20-5-8-22(9-6-20)34(32,33)28-11-14-30-12-1-2-13-30/h3-10,15-17,28,31H,1-2,11-14H2,(H,26,27,29)/b4-3+
InChIKeyJWTOMEYURNECSB-ONEGZZNKSA-N
MW483.57 g/mol
LogP3.61
Rot. Bonds9

About 4-[[5-[(E)-2-(2-fluoro-5-hydroxyphenyl)ethenyl]pyrimidin-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide

4-[[5-[(E)-2-(2-fluoro-5-hydroxyphenyl)ethenyl]pyrimidin-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide (PubChem CID 16662595) has the molecular formula C24H26FN5O3S and a molecular weight of 483.57 g/mol. Its IUPAC name is 4-[[5-[(E)-2-(2-fluoro-5-hydroxyphenyl)ethenyl]pyrimidin-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-[[5-[(E)-2-(2-fluoro-5-hydroxyphenyl)ethenyl]pyrimidin-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
PubChem CID16662595
Molecular FormulaC24H26FN5O3S
Molecular Weight483.57 g/mol
Exact Mass483.17
IUPAC Name4-[[5-[(E)-2-(2-fluoro-5-hydroxyphenyl)ethenyl]pyrimidin-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
SMILESO=S(=O)(NCCN1CCCC1)c1ccc(Nc2ncc(/C=C/c3cc(O)ccc3F)cn2)cc1
InChIInChI=1S/C24H26FN5O3S/c25-23-10-7-21(31)15-19(23)4-3-18-16-26-24(27-17-18)29-20-5-8-22(9-6-20)34(32,33)28-11-14-30-12-1-2-13-30/h3-10,15-17,28,31H,1-2,11-14H2,(H,26,27,29)/b4-3+
InChIKeyJWTOMEYURNECSB-ONEGZZNKSA-N
XLogP3.61
TPSA107.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.57
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[(E)-2-(2-fluoro-5-hydroxyphenyl)ethenyl]pyrimidin-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide?
The IUPAC name of 4-[[5-[(E)-2-(2-fluoro-5-hydroxyphenyl)ethenyl]pyrimidin-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide (CID 16662595) is 4-[[5-[(E)-2-(2-fluoro-5-hydroxyphenyl)ethenyl]pyrimidin-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide.
What is the SMILES notation for 4-[[5-[(E)-2-(2-fluoro-5-hydroxyphenyl)ethenyl]pyrimidin-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide?
The canonical SMILES for 4-[[5-[(E)-2-(2-fluoro-5-hydroxyphenyl)ethenyl]pyrimidin-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide is O=S(=O)(NCCN1CCCC1)c1ccc(Nc2ncc(/C=C/c3cc(O)ccc3F)cn2)cc1.
What is the InChIKey of 4-[[5-[(E)-2-(2-fluoro-5-hydroxyphenyl)ethenyl]pyrimidin-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide?
The InChIKey is JWTOMEYURNECSB-ONEGZZNKSA-N. The full InChI is InChI=1S/C24H26FN5O3S/c25-23-10-7-21(31)15-19(23)4-3-18-16-26-24(27-17-18)29-20-5-8-22(9-6-20)34(32,33)28-11-14-30-12-1-2-13-30/h3-10,15-17,28,31H,1-2,11-14H2,(H,26,27,29)/b4-3+.
What are the key properties of 4-[[5-[(E)-2-(2-fluoro-5-hydroxyphenyl)ethenyl]pyrimidin-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide?
4-[[5-[(E)-2-(2-fluoro-5-hydroxyphenyl)ethenyl]pyrimidin-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide has a molecular weight of 483.57 g/mol, XLogP of 3.61, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[(E)-2-(2-fluoro-5-hydroxyphenyl)ethenyl]pyrimidin-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide is sourced from PubChem (CID 16662595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).