3-amino-5-[4-[1-[(4-chloro-2-sulfamoylphenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-oxo-1H-pyrazine-2-carboxamide

C23H33ClN8O4S — CID 143280955

IUPAC3-amino-5-[4-[1-[(4-chloro-2-sulfamoylphenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-oxo-1H-pyrazine-2-carboxamide
SMILESCCC1CN(c2nc(N)c(C(N)=O)[nH]c2=O)CCN1C1CCN(Cc2ccc(Cl)cc2S(N)(=O)=O)CC1
InChIInChI=1S/C23H33ClN8O4S/c1-2-16-13-31(22-23(34)28-19(21(26)33)20(25)29-22)9-10-32(16)17-5-7-30(8-6-17)12-14-3-4-15(24)11-18(14)37(27,35)36/h3-4,11,16-17H,2,5-10,12-13H2,1H3,(H2,25,29)(H2,26,33)(H,28,34)(H2,27,35,36)
InChIKeyXFEVPACGHVDGHZ-UHFFFAOYSA-N
MW553.09 g/mol
LogP0.32
Rot. Bonds7

About 3-amino-5-[4-[1-[(4-chloro-2-sulfamoylphenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-oxo-1H-pyrazine-2-carboxamide

3-amino-5-[4-[1-[(4-chloro-2-sulfamoylphenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-oxo-1H-pyrazine-2-carboxamide (PubChem CID 143280955) has the molecular formula C23H33ClN8O4S and a molecular weight of 553.09 g/mol. Its IUPAC name is 3-amino-5-[4-[1-[(4-chloro-2-sulfamoylphenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-oxo-1H-pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-5-[4-[1-[(4-chloro-2-sulfamoylphenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-oxo-1H-pyrazine-2-carboxamide
PubChem CID143280955
Molecular FormulaC23H33ClN8O4S
Molecular Weight553.09 g/mol
Exact Mass552.20
IUPAC Name3-amino-5-[4-[1-[(4-chloro-2-sulfamoylphenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-oxo-1H-pyrazine-2-carboxamide
SMILESCCC1CN(c2nc(N)c(C(N)=O)[nH]c2=O)CCN1C1CCN(Cc2ccc(Cl)cc2S(N)(=O)=O)CC1
InChIInChI=1S/C23H33ClN8O4S/c1-2-16-13-31(22-23(34)28-19(21(26)33)20(25)29-22)9-10-32(16)17-5-7-30(8-6-17)12-14-3-4-15(24)11-18(14)37(27,35)36/h3-4,11,16-17H,2,5-10,12-13H2,1H3,(H2,25,29)(H2,26,33)(H,28,34)(H2,27,35,36)
InChIKeyXFEVPACGHVDGHZ-UHFFFAOYSA-N
XLogP0.32
TPSA184.74 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.09
LogP ≤ 50.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-amino-5-[4-[1-[(4-chloro-2-sulfamoylphenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-oxo-1H-pyrazine-2-carboxamide?
The IUPAC name of 3-amino-5-[4-[1-[(4-chloro-2-sulfamoylphenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-oxo-1H-pyrazine-2-carboxamide (CID 143280955) is 3-amino-5-[4-[1-[(4-chloro-2-sulfamoylphenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-oxo-1H-pyrazine-2-carboxamide.
What is the SMILES notation for 3-amino-5-[4-[1-[(4-chloro-2-sulfamoylphenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-oxo-1H-pyrazine-2-carboxamide?
The canonical SMILES for 3-amino-5-[4-[1-[(4-chloro-2-sulfamoylphenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-oxo-1H-pyrazine-2-carboxamide is CCC1CN(c2nc(N)c(C(N)=O)[nH]c2=O)CCN1C1CCN(Cc2ccc(Cl)cc2S(N)(=O)=O)CC1.
What is the InChIKey of 3-amino-5-[4-[1-[(4-chloro-2-sulfamoylphenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-oxo-1H-pyrazine-2-carboxamide?
The InChIKey is XFEVPACGHVDGHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33ClN8O4S/c1-2-16-13-31(22-23(34)28-19(21(26)33)20(25)29-22)9-10-32(16)17-5-7-30(8-6-17)12-14-3-4-15(24)11-18(14)37(27,35)36/h3-4,11,16-17H,2,5-10,12-13H2,1H3,(H2,25,29)(H2,26,33)(H,28,34)(H2,27,35,36).
What are the key properties of 3-amino-5-[4-[1-[(4-chloro-2-sulfamoylphenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-oxo-1H-pyrazine-2-carboxamide?
3-amino-5-[4-[1-[(4-chloro-2-sulfamoylphenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-oxo-1H-pyrazine-2-carboxamide has a molecular weight of 553.09 g/mol, XLogP of 0.32, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-[4-[1-[(4-chloro-2-sulfamoylphenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-oxo-1H-pyrazine-2-carboxamide is sourced from PubChem (CID 143280955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).