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

C24H28FN5O3S — CID 143457471

IUPAC4-[[5-[(E)-2-(2-fluoro-5-hydroxyphenyl)ethenyl]-1,4-dihydropyrimidin-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
SMILESO=S(=O)(NCCN1CCCC1)c1ccc(NC2=NCC(/C=C/c3cc(O)ccc3F)=CN2)cc1
InChIInChI=1S/C24H28FN5O3S/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/h3-10,15-16,28,31H,1-2,11-14,17H2,(H2,26,27,29)/b4-3+
InChIKeyLSHLEPOSXNOUBU-ONEGZZNKSA-N
MW485.59 g/mol
LogP2.87
Rot. Bonds8

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

4-[[5-[(E)-2-(2-fluoro-5-hydroxyphenyl)ethenyl]-1,4-dihydropyrimidin-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide (PubChem CID 143457471) has the molecular formula C24H28FN5O3S and a molecular weight of 485.59 g/mol. Its IUPAC name is 4-[[5-[(E)-2-(2-fluoro-5-hydroxyphenyl)ethenyl]-1,4-dihydropyrimidin-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-[[5-[(E)-2-(2-fluoro-5-hydroxyphenyl)ethenyl]-1,4-dihydropyrimidin-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
PubChem CID143457471
Molecular FormulaC24H28FN5O3S
Molecular Weight485.59 g/mol
Exact Mass485.19
IUPAC Name4-[[5-[(E)-2-(2-fluoro-5-hydroxyphenyl)ethenyl]-1,4-dihydropyrimidin-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
SMILESO=S(=O)(NCCN1CCCC1)c1ccc(NC2=NCC(/C=C/c3cc(O)ccc3F)=CN2)cc1
InChIInChI=1S/C24H28FN5O3S/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/h3-10,15-16,28,31H,1-2,11-14,17H2,(H2,26,27,29)/b4-3+
InChIKeyLSHLEPOSXNOUBU-ONEGZZNKSA-N
XLogP2.87
TPSA106.06 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.59
LogP ≤ 52.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

4-[[6-[(E)-2-(3-hydroxyphenyl)ethenyl]-1,2,4-triazin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 16662591
4-[[4-(N-amino-4-hydroxyanilino)pyrimidin-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 121475846
2-fluoro-5-(2-pyrrolidin-1-ylethylsulfamoyl)benzenecarbothioamide
CID 63289015
4-(ethylamino)-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 62641660
3-fluoro-N-(2-piperidin-1-ylethyl)benzenesulfonamide
CID 47206339
4-chloro-2-fluoro-N-(2-piperidin-1-ylethyl)benzenesulfonamide
CID 47206353
2,5-difluoro-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]benzenesulfonamide
CID 42267664
4-[[7-(2-chloro-6-hydroxyphenyl)-5-methyl-1,2-dihydro-1,2,4-benzotriazin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 90129565
3-(2-pyrrolidin-1-ylethylsulfamoyl)benzenesulfonyl fluoride
CID 114958196
3,4-difluoro-N-[2-(4-phenylpiperazin-1-yl)ethyl]benzenesulfonamide
CID 42428630
4-[[7-(2-fluoro-5-methoxyphenyl)-6-methyl-1,2,4-benzotriazin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 59837804
4-fluoro-3-methyl-N-[2-(4-phenylpiperazin-1-yl)ethyl]benzenesulfonamide
CID 42267445

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[(E)-2-(2-fluoro-5-hydroxyphenyl)ethenyl]-1,4-dihydropyrimidin-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide?
The IUPAC name of 4-[[5-[(E)-2-(2-fluoro-5-hydroxyphenyl)ethenyl]-1,4-dihydropyrimidin-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide (CID 143457471) is 4-[[5-[(E)-2-(2-fluoro-5-hydroxyphenyl)ethenyl]-1,4-dihydropyrimidin-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide.
What is the SMILES notation for 4-[[5-[(E)-2-(2-fluoro-5-hydroxyphenyl)ethenyl]-1,4-dihydropyrimidin-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide?
The canonical SMILES for 4-[[5-[(E)-2-(2-fluoro-5-hydroxyphenyl)ethenyl]-1,4-dihydropyrimidin-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide is O=S(=O)(NCCN1CCCC1)c1ccc(NC2=NCC(/C=C/c3cc(O)ccc3F)=CN2)cc1.
What is the InChIKey of 4-[[5-[(E)-2-(2-fluoro-5-hydroxyphenyl)ethenyl]-1,4-dihydropyrimidin-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide?
The InChIKey is LSHLEPOSXNOUBU-ONEGZZNKSA-N. The full InChI is InChI=1S/C24H28FN5O3S/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/h3-10,15-16,28,31H,1-2,11-14,17H2,(H2,26,27,29)/b4-3+.
What are the key properties of 4-[[5-[(E)-2-(2-fluoro-5-hydroxyphenyl)ethenyl]-1,4-dihydropyrimidin-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide?
4-[[5-[(E)-2-(2-fluoro-5-hydroxyphenyl)ethenyl]-1,4-dihydropyrimidin-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide has a molecular weight of 485.59 g/mol, XLogP of 2.87, 8 rotatable bonds, 4 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]-1,4-dihydropyrimidin-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide is sourced from PubChem (CID 143457471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).