N-[2-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]sulfonylethyl]benzamide

C25H21FN4O3S — CID 90313247

IUPACN-[2-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]sulfonylethyl]benzamide
SMILESNc1ncc(-c2ccc(-c3ccccc3S(=O)(=O)CCNC(=O)c3ccccc3)cc2F)cn1
InChIInChI=1S/C25H21FN4O3S/c26-22-14-18(10-11-20(22)19-15-29-25(27)30-16-19)21-8-4-5-9-23(21)34(32,33)13-12-28-24(31)17-6-2-1-3-7-17/h1-11,14-16H,12-13H2,(H,28,31)(H2,27,29,30)
InChIKeyZHGBDQYOKGWGBK-UHFFFAOYSA-N
MW476.53 g/mol
LogP3.74
Rot. Bonds7

About N-[2-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]sulfonylethyl]benzamide

N-[2-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]sulfonylethyl]benzamide (PubChem CID 90313247) has the molecular formula C25H21FN4O3S and a molecular weight of 476.53 g/mol. Its IUPAC name is N-[2-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]sulfonylethyl]benzamide.

Molecular Properties

Compound NameN-[2-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]sulfonylethyl]benzamide
PubChem CID90313247
Molecular FormulaC25H21FN4O3S
Molecular Weight476.53 g/mol
Exact Mass476.13
IUPAC NameN-[2-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]sulfonylethyl]benzamide
SMILESNc1ncc(-c2ccc(-c3ccccc3S(=O)(=O)CCNC(=O)c3ccccc3)cc2F)cn1
InChIInChI=1S/C25H21FN4O3S/c26-22-14-18(10-11-20(22)19-15-29-25(27)30-16-19)21-8-4-5-9-23(21)34(32,33)13-12-28-24(31)17-6-2-1-3-7-17/h1-11,14-16H,12-13H2,(H,28,31)(H2,27,29,30)
InChIKeyZHGBDQYOKGWGBK-UHFFFAOYSA-N
XLogP3.74
TPSA115.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.53
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]sulfonylethyl]benzamide?
The IUPAC name of N-[2-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]sulfonylethyl]benzamide (CID 90313247) is N-[2-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]sulfonylethyl]benzamide.
What is the SMILES notation for N-[2-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]sulfonylethyl]benzamide?
The canonical SMILES for N-[2-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]sulfonylethyl]benzamide is Nc1ncc(-c2ccc(-c3ccccc3S(=O)(=O)CCNC(=O)c3ccccc3)cc2F)cn1.
What is the InChIKey of N-[2-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]sulfonylethyl]benzamide?
The InChIKey is ZHGBDQYOKGWGBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN4O3S/c26-22-14-18(10-11-20(22)19-15-29-25(27)30-16-19)21-8-4-5-9-23(21)34(32,33)13-12-28-24(31)17-6-2-1-3-7-17/h1-11,14-16H,12-13H2,(H,28,31)(H2,27,29,30).
What are the key properties of N-[2-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]sulfonylethyl]benzamide?
N-[2-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]sulfonylethyl]benzamide has a molecular weight of 476.53 g/mol, XLogP of 3.74, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]sulfonylethyl]benzamide is sourced from PubChem (CID 90313247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).