2,3-difluoro-N-(2-hydroxy-5-sulfamoylphenyl)-4-[4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)piperidin-1-yl]benzamide

C22H26F2N6O4S — CID 173006918

IUPAC2,3-difluoro-N-(2-hydroxy-5-sulfamoylphenyl)-4-[4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)piperidin-1-yl]benzamide
SMILESNS(=O)(=O)c1ccc(O)c(NC(=O)c2ccc(N3CCC(NC4=NCCCN4)CC3)c(F)c2F)c1
InChIInChI=1S/C22H26F2N6O4S/c23-19-15(21(32)29-16-12-14(35(25,33)34)2-5-18(16)31)3-4-17(20(19)24)30-10-6-13(7-11-30)28-22-26-8-1-9-27-22/h2-5,12-13,31H,1,6-11H2,(H,29,32)(H2,25,33,34)(H2,26,27,28)
InChIKeyCEVKEVCPKXAONY-UHFFFAOYSA-N
MW508.55 g/mol
LogP1.48
Rot. Bonds5

About 2,3-difluoro-N-(2-hydroxy-5-sulfamoylphenyl)-4-[4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)piperidin-1-yl]benzamide

2,3-difluoro-N-(2-hydroxy-5-sulfamoylphenyl)-4-[4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)piperidin-1-yl]benzamide (PubChem CID 173006918) has the molecular formula C22H26F2N6O4S and a molecular weight of 508.55 g/mol. Its IUPAC name is 2,3-difluoro-N-(2-hydroxy-5-sulfamoylphenyl)-4-[4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)piperidin-1-yl]benzamide.

Molecular Properties

Compound Name2,3-difluoro-N-(2-hydroxy-5-sulfamoylphenyl)-4-[4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)piperidin-1-yl]benzamide
PubChem CID173006918
Molecular FormulaC22H26F2N6O4S
Molecular Weight508.55 g/mol
Exact Mass508.17
IUPAC Name2,3-difluoro-N-(2-hydroxy-5-sulfamoylphenyl)-4-[4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)piperidin-1-yl]benzamide
SMILESNS(=O)(=O)c1ccc(O)c(NC(=O)c2ccc(N3CCC(NC4=NCCCN4)CC3)c(F)c2F)c1
InChIInChI=1S/C22H26F2N6O4S/c23-19-15(21(32)29-16-12-14(35(25,33)34)2-5-18(16)31)3-4-17(20(19)24)30-10-6-13(7-11-30)28-22-26-8-1-9-27-22/h2-5,12-13,31H,1,6-11H2,(H,29,32)(H2,25,33,34)(H2,26,27,28)
InChIKeyCEVKEVCPKXAONY-UHFFFAOYSA-N
XLogP1.48
TPSA149.15 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.55
LogP ≤ 51.48
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-N-(2-hydroxy-5-sulfamoylphenyl)-4-[4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)piperidin-1-yl]benzamide?
The IUPAC name of 2,3-difluoro-N-(2-hydroxy-5-sulfamoylphenyl)-4-[4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)piperidin-1-yl]benzamide (CID 173006918) is 2,3-difluoro-N-(2-hydroxy-5-sulfamoylphenyl)-4-[4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)piperidin-1-yl]benzamide.
What is the SMILES notation for 2,3-difluoro-N-(2-hydroxy-5-sulfamoylphenyl)-4-[4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)piperidin-1-yl]benzamide?
The canonical SMILES for 2,3-difluoro-N-(2-hydroxy-5-sulfamoylphenyl)-4-[4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)piperidin-1-yl]benzamide is NS(=O)(=O)c1ccc(O)c(NC(=O)c2ccc(N3CCC(NC4=NCCCN4)CC3)c(F)c2F)c1.
What is the InChIKey of 2,3-difluoro-N-(2-hydroxy-5-sulfamoylphenyl)-4-[4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)piperidin-1-yl]benzamide?
The InChIKey is CEVKEVCPKXAONY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F2N6O4S/c23-19-15(21(32)29-16-12-14(35(25,33)34)2-5-18(16)31)3-4-17(20(19)24)30-10-6-13(7-11-30)28-22-26-8-1-9-27-22/h2-5,12-13,31H,1,6-11H2,(H,29,32)(H2,25,33,34)(H2,26,27,28).
What are the key properties of 2,3-difluoro-N-(2-hydroxy-5-sulfamoylphenyl)-4-[4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)piperidin-1-yl]benzamide?
2,3-difluoro-N-(2-hydroxy-5-sulfamoylphenyl)-4-[4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)piperidin-1-yl]benzamide has a molecular weight of 508.55 g/mol, XLogP of 1.48, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-N-(2-hydroxy-5-sulfamoylphenyl)-4-[4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)piperidin-1-yl]benzamide is sourced from PubChem (CID 173006918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).