N-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-3-[(3,4-difluorobenzoyl)amino]pyrazine-2-carboxamide

C23H20ClF2N5O4S — CID 46067794

IUPACN-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-3-[(3,4-difluorobenzoyl)amino]pyrazine-2-carboxamide
SMILESO=C(Nc1nccnc1C(=O)NC1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)c1ccc(F)c(F)c1
InChIInChI=1S/C23H20ClF2N5O4S/c24-15-2-4-17(5-3-15)36(34,35)31-11-7-16(8-12-31)29-23(33)20-21(28-10-9-27-20)30-22(32)14-1-6-18(25)19(26)13-14/h1-6,9-10,13,16H,7-8,11-12H2,(H,29,33)(H,28,30,32)
InChIKeyJVQVZBHUVCXFNG-UHFFFAOYSA-N
MW535.96 g/mol
LogP3.24
Rot. Bonds6

About N-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-3-[(3,4-difluorobenzoyl)amino]pyrazine-2-carboxamide

N-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-3-[(3,4-difluorobenzoyl)amino]pyrazine-2-carboxamide (PubChem CID 46067794) has the molecular formula C23H20ClF2N5O4S and a molecular weight of 535.96 g/mol. Its IUPAC name is N-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-3-[(3,4-difluorobenzoyl)amino]pyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-3-[(3,4-difluorobenzoyl)amino]pyrazine-2-carboxamide
PubChem CID46067794
Molecular FormulaC23H20ClF2N5O4S
Molecular Weight535.96 g/mol
Exact Mass535.09
IUPAC NameN-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-3-[(3,4-difluorobenzoyl)amino]pyrazine-2-carboxamide
SMILESO=C(Nc1nccnc1C(=O)NC1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)c1ccc(F)c(F)c1
InChIInChI=1S/C23H20ClF2N5O4S/c24-15-2-4-17(5-3-15)36(34,35)31-11-7-16(8-12-31)29-23(33)20-21(28-10-9-27-20)30-22(32)14-1-6-18(25)19(26)13-14/h1-6,9-10,13,16H,7-8,11-12H2,(H,29,33)(H,28,30,32)
InChIKeyJVQVZBHUVCXFNG-UHFFFAOYSA-N
XLogP3.24
TPSA121.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.96
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-3-[(3,4-difluorobenzoyl)amino]pyrazine-2-carboxamide?
The IUPAC name of N-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-3-[(3,4-difluorobenzoyl)amino]pyrazine-2-carboxamide (CID 46067794) is N-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-3-[(3,4-difluorobenzoyl)amino]pyrazine-2-carboxamide.
What is the SMILES notation for N-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-3-[(3,4-difluorobenzoyl)amino]pyrazine-2-carboxamide?
The canonical SMILES for N-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-3-[(3,4-difluorobenzoyl)amino]pyrazine-2-carboxamide is O=C(Nc1nccnc1C(=O)NC1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)c1ccc(F)c(F)c1.
What is the InChIKey of N-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-3-[(3,4-difluorobenzoyl)amino]pyrazine-2-carboxamide?
The InChIKey is JVQVZBHUVCXFNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClF2N5O4S/c24-15-2-4-17(5-3-15)36(34,35)31-11-7-16(8-12-31)29-23(33)20-21(28-10-9-27-20)30-22(32)14-1-6-18(25)19(26)13-14/h1-6,9-10,13,16H,7-8,11-12H2,(H,29,33)(H,28,30,32).
What are the key properties of N-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-3-[(3,4-difluorobenzoyl)amino]pyrazine-2-carboxamide?
N-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-3-[(3,4-difluorobenzoyl)amino]pyrazine-2-carboxamide has a molecular weight of 535.96 g/mol, XLogP of 3.24, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-3-[(3,4-difluorobenzoyl)amino]pyrazine-2-carboxamide is sourced from PubChem (CID 46067794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).