4-bromo-N-[[1-(3-cyanopyrazin-2-yl)piperidin-4-yl]methyl]benzenesulfonamide

C17H18BrN5O2S — CID 121110071

IUPAC4-bromo-N-[[1-(3-cyanopyrazin-2-yl)piperidin-4-yl]methyl]benzenesulfonamide
SMILESN#Cc1nccnc1N1CCC(CNS(=O)(=O)c2ccc(Br)cc2)CC1
InChIInChI=1S/C17H18BrN5O2S/c18-14-1-3-15(4-2-14)26(24,25)22-12-13-5-9-23(10-6-13)17-16(11-19)20-7-8-21-17/h1-4,7-8,13,22H,5-6,9-10,12H2
InChIKeyYLUFESWZIFCAFS-UHFFFAOYSA-N
MW436.34 g/mol
LogP2.31
Rot. Bonds5

About 4-bromo-N-[[1-(3-cyanopyrazin-2-yl)piperidin-4-yl]methyl]benzenesulfonamide

4-bromo-N-[[1-(3-cyanopyrazin-2-yl)piperidin-4-yl]methyl]benzenesulfonamide (PubChem CID 121110071) has the molecular formula C17H18BrN5O2S and a molecular weight of 436.34 g/mol. Its IUPAC name is 4-bromo-N-[[1-(3-cyanopyrazin-2-yl)piperidin-4-yl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-[[1-(3-cyanopyrazin-2-yl)piperidin-4-yl]methyl]benzenesulfonamide
PubChem CID121110071
Molecular FormulaC17H18BrN5O2S
Molecular Weight436.34 g/mol
Exact Mass435.04
IUPAC Name4-bromo-N-[[1-(3-cyanopyrazin-2-yl)piperidin-4-yl]methyl]benzenesulfonamide
SMILESN#Cc1nccnc1N1CCC(CNS(=O)(=O)c2ccc(Br)cc2)CC1
InChIInChI=1S/C17H18BrN5O2S/c18-14-1-3-15(4-2-14)26(24,25)22-12-13-5-9-23(10-6-13)17-16(11-19)20-7-8-21-17/h1-4,7-8,13,22H,5-6,9-10,12H2
InChIKeyYLUFESWZIFCAFS-UHFFFAOYSA-N
XLogP2.31
TPSA98.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.34
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[[1-(3-cyanopyrazin-2-yl)piperidin-4-yl]methyl]benzenesulfonamide?
The IUPAC name of 4-bromo-N-[[1-(3-cyanopyrazin-2-yl)piperidin-4-yl]methyl]benzenesulfonamide (CID 121110071) is 4-bromo-N-[[1-(3-cyanopyrazin-2-yl)piperidin-4-yl]methyl]benzenesulfonamide.
What is the SMILES notation for 4-bromo-N-[[1-(3-cyanopyrazin-2-yl)piperidin-4-yl]methyl]benzenesulfonamide?
The canonical SMILES for 4-bromo-N-[[1-(3-cyanopyrazin-2-yl)piperidin-4-yl]methyl]benzenesulfonamide is N#Cc1nccnc1N1CCC(CNS(=O)(=O)c2ccc(Br)cc2)CC1.
What is the InChIKey of 4-bromo-N-[[1-(3-cyanopyrazin-2-yl)piperidin-4-yl]methyl]benzenesulfonamide?
The InChIKey is YLUFESWZIFCAFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrN5O2S/c18-14-1-3-15(4-2-14)26(24,25)22-12-13-5-9-23(10-6-13)17-16(11-19)20-7-8-21-17/h1-4,7-8,13,22H,5-6,9-10,12H2.
What are the key properties of 4-bromo-N-[[1-(3-cyanopyrazin-2-yl)piperidin-4-yl]methyl]benzenesulfonamide?
4-bromo-N-[[1-(3-cyanopyrazin-2-yl)piperidin-4-yl]methyl]benzenesulfonamide has a molecular weight of 436.34 g/mol, XLogP of 2.31, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[[1-(3-cyanopyrazin-2-yl)piperidin-4-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 121110071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).