4-[[6-[(E)-2-(3-hydroxyphenyl)ethenyl]-1,2,4-triazin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide

C23H26N6O3S — CID 16662591

IUPAC4-[[6-[(E)-2-(3-hydroxyphenyl)ethenyl]-1,2,4-triazin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
SMILESO=S(=O)(NCCN1CCCC1)c1ccc(Nc2ncc(/C=C/c3cccc(O)c3)nn2)cc1
InChIInChI=1S/C23H26N6O3S/c30-21-5-3-4-18(16-21)6-7-20-17-24-23(28-27-20)26-19-8-10-22(11-9-19)33(31,32)25-12-15-29-13-1-2-14-29/h3-11,16-17,25,30H,1-2,12-15H2,(H,24,26,28)/b7-6+
InChIKeyDQRUWPCWZUUTHT-VOTSOKGWSA-N
MW466.57 g/mol
LogP2.87
Rot. Bonds9

About 4-[[6-[(E)-2-(3-hydroxyphenyl)ethenyl]-1,2,4-triazin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide

4-[[6-[(E)-2-(3-hydroxyphenyl)ethenyl]-1,2,4-triazin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide (PubChem CID 16662591) has the molecular formula C23H26N6O3S and a molecular weight of 466.57 g/mol. Its IUPAC name is 4-[[6-[(E)-2-(3-hydroxyphenyl)ethenyl]-1,2,4-triazin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-[[6-[(E)-2-(3-hydroxyphenyl)ethenyl]-1,2,4-triazin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
PubChem CID16662591
Molecular FormulaC23H26N6O3S
Molecular Weight466.57 g/mol
Exact Mass466.18
IUPAC Name4-[[6-[(E)-2-(3-hydroxyphenyl)ethenyl]-1,2,4-triazin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
SMILESO=S(=O)(NCCN1CCCC1)c1ccc(Nc2ncc(/C=C/c3cccc(O)c3)nn2)cc1
InChIInChI=1S/C23H26N6O3S/c30-21-5-3-4-18(16-21)6-7-20-17-24-23(28-27-20)26-19-8-10-22(11-9-19)33(31,32)25-12-15-29-13-1-2-14-29/h3-11,16-17,25,30H,1-2,12-15H2,(H,24,26,28)/b7-6+
InChIKeyDQRUWPCWZUUTHT-VOTSOKGWSA-N
XLogP2.87
TPSA120.34 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.57
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

N-benzyl-4-methyl-3-[[2-[4-(2-pyrrolidin-1-ylethylsulfamoyl)anilino]pyrimidin-5-yl]amino]benzenesulfonamide
CID 24961821
3-[(E)-2-[2-[4-[4-(2-hydroxyethyl)piperidin-1-yl]sulfonylanilino]pyrimidin-5-yl]ethenyl]phenol
CID 16662722
CID 89367644
CID 89367644
4-[[4-(N-amino-4-hydroxyanilino)pyrimidin-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 121475846
N-(2-hydroxyethyl)-4-[[5-[(E)-2-(3-hydroxyphenyl)ethenyl]pyrimidin-2-yl]amino]-2-piperazin-1-ylbenzenesulfonamide
CID 16662967
4-[[4-(3-methoxyanilino)pyrimidin-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 66637335
4-[[7-(2,6-dichlorophenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide;hydrochloride
CID 68981051
(E)-N-(diaminomethylidene)-2-methyl-3-[4-[4-(2-pyrrolidin-1-ylethylsulfamoyl)anilino]phenyl]prop-2-enamide
CID 22460096
4-[[7-(2-fluoro-5-methoxyphenyl)-6-methyl-1,2,4-benzotriazin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 59837804
4-[[5-[(E)-2-(2-fluoro-5-hydroxyphenyl)ethenyl]-1,4-dihydropyrimidin-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 143457471
3-[2-[4-methyl-2-(4-piperidin-4-ylsulfonylanilino)pyrimidin-5-yl]ethenyl]phenol
CID 69442412
4-(ethylamino)-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 62641660

Frequently Asked Questions

What is the IUPAC name of 4-[[6-[(E)-2-(3-hydroxyphenyl)ethenyl]-1,2,4-triazin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide?
The IUPAC name of 4-[[6-[(E)-2-(3-hydroxyphenyl)ethenyl]-1,2,4-triazin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide (CID 16662591) is 4-[[6-[(E)-2-(3-hydroxyphenyl)ethenyl]-1,2,4-triazin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide.
What is the SMILES notation for 4-[[6-[(E)-2-(3-hydroxyphenyl)ethenyl]-1,2,4-triazin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide?
The canonical SMILES for 4-[[6-[(E)-2-(3-hydroxyphenyl)ethenyl]-1,2,4-triazin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide is O=S(=O)(NCCN1CCCC1)c1ccc(Nc2ncc(/C=C/c3cccc(O)c3)nn2)cc1.
What is the InChIKey of 4-[[6-[(E)-2-(3-hydroxyphenyl)ethenyl]-1,2,4-triazin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide?
The InChIKey is DQRUWPCWZUUTHT-VOTSOKGWSA-N. The full InChI is InChI=1S/C23H26N6O3S/c30-21-5-3-4-18(16-21)6-7-20-17-24-23(28-27-20)26-19-8-10-22(11-9-19)33(31,32)25-12-15-29-13-1-2-14-29/h3-11,16-17,25,30H,1-2,12-15H2,(H,24,26,28)/b7-6+.
What are the key properties of 4-[[6-[(E)-2-(3-hydroxyphenyl)ethenyl]-1,2,4-triazin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide?
4-[[6-[(E)-2-(3-hydroxyphenyl)ethenyl]-1,2,4-triazin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide has a molecular weight of 466.57 g/mol, XLogP of 2.87, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-[(E)-2-(3-hydroxyphenyl)ethenyl]-1,2,4-triazin-3-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide is sourced from PubChem (CID 16662591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).