N-[1-[4-(4-bromopyrazol-1-yl)benzoyl]piperidin-4-yl]propane-1-sulfonamide

C18H23BrN4O3S — CID 34354125

IUPACN-[1-[4-(4-bromopyrazol-1-yl)benzoyl]piperidin-4-yl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)NC1CCN(C(=O)c2ccc(-n3cc(Br)cn3)cc2)CC1
InChIInChI=1S/C18H23BrN4O3S/c1-2-11-27(25,26)21-16-7-9-22(10-8-16)18(24)14-3-5-17(6-4-14)23-13-15(19)12-20-23/h3-6,12-13,16,21H,2,7-11H2,1H3
InChIKeyYNIIXCLUDLKEBS-UHFFFAOYSA-N
MW455.38 g/mol
LogP2.57
Rot. Bonds6

About N-[1-[4-(4-bromopyrazol-1-yl)benzoyl]piperidin-4-yl]propane-1-sulfonamide

N-[1-[4-(4-bromopyrazol-1-yl)benzoyl]piperidin-4-yl]propane-1-sulfonamide (PubChem CID 34354125) has the molecular formula C18H23BrN4O3S and a molecular weight of 455.38 g/mol. Its IUPAC name is N-[1-[4-(4-bromopyrazol-1-yl)benzoyl]piperidin-4-yl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[1-[4-(4-bromopyrazol-1-yl)benzoyl]piperidin-4-yl]propane-1-sulfonamide
PubChem CID34354125
Molecular FormulaC18H23BrN4O3S
Molecular Weight455.38 g/mol
Exact Mass454.07
IUPAC NameN-[1-[4-(4-bromopyrazol-1-yl)benzoyl]piperidin-4-yl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)NC1CCN(C(=O)c2ccc(-n3cc(Br)cn3)cc2)CC1
InChIInChI=1S/C18H23BrN4O3S/c1-2-11-27(25,26)21-16-7-9-22(10-8-16)18(24)14-3-5-17(6-4-14)23-13-15(19)12-20-23/h3-6,12-13,16,21H,2,7-11H2,1H3
InChIKeyYNIIXCLUDLKEBS-UHFFFAOYSA-N
XLogP2.57
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.38
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(4-bromopyrazol-1-yl)benzoyl]piperidin-4-yl]propane-1-sulfonamide?
The IUPAC name of N-[1-[4-(4-bromopyrazol-1-yl)benzoyl]piperidin-4-yl]propane-1-sulfonamide (CID 34354125) is N-[1-[4-(4-bromopyrazol-1-yl)benzoyl]piperidin-4-yl]propane-1-sulfonamide.
What is the SMILES notation for N-[1-[4-(4-bromopyrazol-1-yl)benzoyl]piperidin-4-yl]propane-1-sulfonamide?
The canonical SMILES for N-[1-[4-(4-bromopyrazol-1-yl)benzoyl]piperidin-4-yl]propane-1-sulfonamide is CCCS(=O)(=O)NC1CCN(C(=O)c2ccc(-n3cc(Br)cn3)cc2)CC1.
What is the InChIKey of N-[1-[4-(4-bromopyrazol-1-yl)benzoyl]piperidin-4-yl]propane-1-sulfonamide?
The InChIKey is YNIIXCLUDLKEBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BrN4O3S/c1-2-11-27(25,26)21-16-7-9-22(10-8-16)18(24)14-3-5-17(6-4-14)23-13-15(19)12-20-23/h3-6,12-13,16,21H,2,7-11H2,1H3.
What are the key properties of N-[1-[4-(4-bromopyrazol-1-yl)benzoyl]piperidin-4-yl]propane-1-sulfonamide?
N-[1-[4-(4-bromopyrazol-1-yl)benzoyl]piperidin-4-yl]propane-1-sulfonamide has a molecular weight of 455.38 g/mol, XLogP of 2.57, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(4-bromopyrazol-1-yl)benzoyl]piperidin-4-yl]propane-1-sulfonamide is sourced from PubChem (CID 34354125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).