N-(2-hydroxyethyl)-4-[[5-[(E)-2-(3-hydroxyphenyl)ethenyl]pyrimidin-2-yl]amino]-2-piperazin-1-ylbenzenesulfonamide

C24H28N6O4S — CID 16662967

IUPACN-(2-hydroxyethyl)-4-[[5-[(E)-2-(3-hydroxyphenyl)ethenyl]pyrimidin-2-yl]amino]-2-piperazin-1-ylbenzenesulfonamide
SMILESO=S(=O)(NCCO)c1ccc(Nc2ncc(/C=C/c3cccc(O)c3)cn2)cc1N1CCNCC1
InChIInChI=1S/C24H28N6O4S/c31-13-10-28-35(33,34)23-7-6-20(15-22(23)30-11-8-25-9-12-30)29-24-26-16-19(17-27-24)5-4-18-2-1-3-21(32)14-18/h1-7,14-17,25,28,31-32H,8-13H2,(H,26,27,29)/b5-4+
InChIKeyDSHUXAMSGSFNIM-SNAWJCMRSA-N
MW496.59 g/mol
LogP1.78
Rot. Bonds9

About N-(2-hydroxyethyl)-4-[[5-[(E)-2-(3-hydroxyphenyl)ethenyl]pyrimidin-2-yl]amino]-2-piperazin-1-ylbenzenesulfonamide

N-(2-hydroxyethyl)-4-[[5-[(E)-2-(3-hydroxyphenyl)ethenyl]pyrimidin-2-yl]amino]-2-piperazin-1-ylbenzenesulfonamide (PubChem CID 16662967) has the molecular formula C24H28N6O4S and a molecular weight of 496.59 g/mol. Its IUPAC name is N-(2-hydroxyethyl)-4-[[5-[(E)-2-(3-hydroxyphenyl)ethenyl]pyrimidin-2-yl]amino]-2-piperazin-1-ylbenzenesulfonamide.

Molecular Properties

Compound NameN-(2-hydroxyethyl)-4-[[5-[(E)-2-(3-hydroxyphenyl)ethenyl]pyrimidin-2-yl]amino]-2-piperazin-1-ylbenzenesulfonamide
PubChem CID16662967
Molecular FormulaC24H28N6O4S
Molecular Weight496.59 g/mol
Exact Mass496.19
IUPAC NameN-(2-hydroxyethyl)-4-[[5-[(E)-2-(3-hydroxyphenyl)ethenyl]pyrimidin-2-yl]amino]-2-piperazin-1-ylbenzenesulfonamide
SMILESO=S(=O)(NCCO)c1ccc(Nc2ncc(/C=C/c3cccc(O)c3)cn2)cc1N1CCNCC1
InChIInChI=1S/C24H28N6O4S/c31-13-10-28-35(33,34)23-7-6-20(15-22(23)30-11-8-25-9-12-30)29-24-26-16-19(17-27-24)5-4-18-2-1-3-21(32)14-18/h1-7,14-17,25,28,31-32H,8-13H2,(H,26,27,29)/b5-4+
InChIKeyDSHUXAMSGSFNIM-SNAWJCMRSA-N
XLogP1.78
TPSA139.71 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.59
LogP ≤ 51.78
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxyethyl)-4-[[5-[(E)-2-(3-hydroxyphenyl)ethenyl]pyrimidin-2-yl]amino]-2-piperazin-1-ylbenzenesulfonamide?
The IUPAC name of N-(2-hydroxyethyl)-4-[[5-[(E)-2-(3-hydroxyphenyl)ethenyl]pyrimidin-2-yl]amino]-2-piperazin-1-ylbenzenesulfonamide (CID 16662967) is N-(2-hydroxyethyl)-4-[[5-[(E)-2-(3-hydroxyphenyl)ethenyl]pyrimidin-2-yl]amino]-2-piperazin-1-ylbenzenesulfonamide.
What is the SMILES notation for N-(2-hydroxyethyl)-4-[[5-[(E)-2-(3-hydroxyphenyl)ethenyl]pyrimidin-2-yl]amino]-2-piperazin-1-ylbenzenesulfonamide?
The canonical SMILES for N-(2-hydroxyethyl)-4-[[5-[(E)-2-(3-hydroxyphenyl)ethenyl]pyrimidin-2-yl]amino]-2-piperazin-1-ylbenzenesulfonamide is O=S(=O)(NCCO)c1ccc(Nc2ncc(/C=C/c3cccc(O)c3)cn2)cc1N1CCNCC1.
What is the InChIKey of N-(2-hydroxyethyl)-4-[[5-[(E)-2-(3-hydroxyphenyl)ethenyl]pyrimidin-2-yl]amino]-2-piperazin-1-ylbenzenesulfonamide?
The InChIKey is DSHUXAMSGSFNIM-SNAWJCMRSA-N. The full InChI is InChI=1S/C24H28N6O4S/c31-13-10-28-35(33,34)23-7-6-20(15-22(23)30-11-8-25-9-12-30)29-24-26-16-19(17-27-24)5-4-18-2-1-3-21(32)14-18/h1-7,14-17,25,28,31-32H,8-13H2,(H,26,27,29)/b5-4+.
What are the key properties of N-(2-hydroxyethyl)-4-[[5-[(E)-2-(3-hydroxyphenyl)ethenyl]pyrimidin-2-yl]amino]-2-piperazin-1-ylbenzenesulfonamide?
N-(2-hydroxyethyl)-4-[[5-[(E)-2-(3-hydroxyphenyl)ethenyl]pyrimidin-2-yl]amino]-2-piperazin-1-ylbenzenesulfonamide has a molecular weight of 496.59 g/mol, XLogP of 1.78, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxyethyl)-4-[[5-[(E)-2-(3-hydroxyphenyl)ethenyl]pyrimidin-2-yl]amino]-2-piperazin-1-ylbenzenesulfonamide is sourced from PubChem (CID 16662967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).