N-(3,4-difluorophenyl)sulfonyl-3-[2-(2-piperidin-1-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]propanamide

C26H30F2N4O4S — CID 23017532

IUPACN-(3,4-difluorophenyl)sulfonyl-3-[2-(2-piperidin-1-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]propanamide
SMILESO=C(CCc1ccc(Cn2cccn2)cc1OCCN1CCCCC1)NS(=O)(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C26H30F2N4O4S/c27-23-9-8-22(18-24(23)28)37(34,35)30-26(33)10-7-21-6-5-20(19-32-14-4-11-29-32)17-25(21)36-16-15-31-12-2-1-3-13-31/h4-6,8-9,11,14,17-18H,1-3,7,10,12-13,15-16,19H2,(H,30,33)
InChIKeyBHHMSDZFLVGHOC-UHFFFAOYSA-N
MW532.61 g/mol
LogP3.51
Rot. Bonds11

About N-(3,4-difluorophenyl)sulfonyl-3-[2-(2-piperidin-1-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]propanamide

N-(3,4-difluorophenyl)sulfonyl-3-[2-(2-piperidin-1-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]propanamide (PubChem CID 23017532) has the molecular formula C26H30F2N4O4S and a molecular weight of 532.61 g/mol. Its IUPAC name is N-(3,4-difluorophenyl)sulfonyl-3-[2-(2-piperidin-1-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]propanamide.

Molecular Properties

Compound NameN-(3,4-difluorophenyl)sulfonyl-3-[2-(2-piperidin-1-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]propanamide
PubChem CID23017532
Molecular FormulaC26H30F2N4O4S
Molecular Weight532.61 g/mol
Exact Mass532.20
IUPAC NameN-(3,4-difluorophenyl)sulfonyl-3-[2-(2-piperidin-1-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]propanamide
SMILESO=C(CCc1ccc(Cn2cccn2)cc1OCCN1CCCCC1)NS(=O)(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C26H30F2N4O4S/c27-23-9-8-22(18-24(23)28)37(34,35)30-26(33)10-7-21-6-5-20(19-32-14-4-11-29-32)17-25(21)36-16-15-31-12-2-1-3-13-31/h4-6,8-9,11,14,17-18H,1-3,7,10,12-13,15-16,19H2,(H,30,33)
InChIKeyBHHMSDZFLVGHOC-UHFFFAOYSA-N
XLogP3.51
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.61
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-difluorophenyl)sulfonyl-3-[2-(2-piperidin-1-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]propanamide?
The IUPAC name of N-(3,4-difluorophenyl)sulfonyl-3-[2-(2-piperidin-1-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]propanamide (CID 23017532) is N-(3,4-difluorophenyl)sulfonyl-3-[2-(2-piperidin-1-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]propanamide.
What is the SMILES notation for N-(3,4-difluorophenyl)sulfonyl-3-[2-(2-piperidin-1-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]propanamide?
The canonical SMILES for N-(3,4-difluorophenyl)sulfonyl-3-[2-(2-piperidin-1-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]propanamide is O=C(CCc1ccc(Cn2cccn2)cc1OCCN1CCCCC1)NS(=O)(=O)c1ccc(F)c(F)c1.
What is the InChIKey of N-(3,4-difluorophenyl)sulfonyl-3-[2-(2-piperidin-1-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]propanamide?
The InChIKey is BHHMSDZFLVGHOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F2N4O4S/c27-23-9-8-22(18-24(23)28)37(34,35)30-26(33)10-7-21-6-5-20(19-32-14-4-11-29-32)17-25(21)36-16-15-31-12-2-1-3-13-31/h4-6,8-9,11,14,17-18H,1-3,7,10,12-13,15-16,19H2,(H,30,33).
What are the key properties of N-(3,4-difluorophenyl)sulfonyl-3-[2-(2-piperidin-1-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]propanamide?
N-(3,4-difluorophenyl)sulfonyl-3-[2-(2-piperidin-1-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]propanamide has a molecular weight of 532.61 g/mol, XLogP of 3.51, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-difluorophenyl)sulfonyl-3-[2-(2-piperidin-1-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]propanamide is sourced from PubChem (CID 23017532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).