3-[[4-(4-bromo-2-chlorophenyl)sulfonylpiperazin-1-yl]methyl]benzamide

C18H19BrClN3O3S — CID 55634422

IUPAC3-[[4-(4-bromo-2-chlorophenyl)sulfonylpiperazin-1-yl]methyl]benzamide
SMILESNC(=O)c1cccc(CN2CCN(S(=O)(=O)c3ccc(Br)cc3Cl)CC2)c1
InChIInChI=1S/C18H19BrClN3O3S/c19-15-4-5-17(16(20)11-15)27(25,26)23-8-6-22(7-9-23)12-13-2-1-3-14(10-13)18(21)24/h1-5,10-11H,6-9,12H2,(H2,21,24)
InChIKeyKRVUTPWRLMBXMC-UHFFFAOYSA-N
MW472.79 g/mol
LogP2.71
Rot. Bonds5

About 3-[[4-(4-bromo-2-chlorophenyl)sulfonylpiperazin-1-yl]methyl]benzamide

3-[[4-(4-bromo-2-chlorophenyl)sulfonylpiperazin-1-yl]methyl]benzamide (PubChem CID 55634422) has the molecular formula C18H19BrClN3O3S and a molecular weight of 472.79 g/mol. Its IUPAC name is 3-[[4-(4-bromo-2-chlorophenyl)sulfonylpiperazin-1-yl]methyl]benzamide.

Molecular Properties

Compound Name3-[[4-(4-bromo-2-chlorophenyl)sulfonylpiperazin-1-yl]methyl]benzamide
PubChem CID55634422
Molecular FormulaC18H19BrClN3O3S
Molecular Weight472.79 g/mol
Exact Mass471.00
IUPAC Name3-[[4-(4-bromo-2-chlorophenyl)sulfonylpiperazin-1-yl]methyl]benzamide
SMILESNC(=O)c1cccc(CN2CCN(S(=O)(=O)c3ccc(Br)cc3Cl)CC2)c1
InChIInChI=1S/C18H19BrClN3O3S/c19-15-4-5-17(16(20)11-15)27(25,26)23-8-6-22(7-9-23)12-13-2-1-3-14(10-13)18(21)24/h1-5,10-11H,6-9,12H2,(H2,21,24)
InChIKeyKRVUTPWRLMBXMC-UHFFFAOYSA-N
XLogP2.71
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.79
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-bromo-2-chlorophenyl)sulfonylpiperazin-1-yl]methyl]benzamide?
The IUPAC name of 3-[[4-(4-bromo-2-chlorophenyl)sulfonylpiperazin-1-yl]methyl]benzamide (CID 55634422) is 3-[[4-(4-bromo-2-chlorophenyl)sulfonylpiperazin-1-yl]methyl]benzamide.
What is the SMILES notation for 3-[[4-(4-bromo-2-chlorophenyl)sulfonylpiperazin-1-yl]methyl]benzamide?
The canonical SMILES for 3-[[4-(4-bromo-2-chlorophenyl)sulfonylpiperazin-1-yl]methyl]benzamide is NC(=O)c1cccc(CN2CCN(S(=O)(=O)c3ccc(Br)cc3Cl)CC2)c1.
What is the InChIKey of 3-[[4-(4-bromo-2-chlorophenyl)sulfonylpiperazin-1-yl]methyl]benzamide?
The InChIKey is KRVUTPWRLMBXMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrClN3O3S/c19-15-4-5-17(16(20)11-15)27(25,26)23-8-6-22(7-9-23)12-13-2-1-3-14(10-13)18(21)24/h1-5,10-11H,6-9,12H2,(H2,21,24).
What are the key properties of 3-[[4-(4-bromo-2-chlorophenyl)sulfonylpiperazin-1-yl]methyl]benzamide?
3-[[4-(4-bromo-2-chlorophenyl)sulfonylpiperazin-1-yl]methyl]benzamide has a molecular weight of 472.79 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-bromo-2-chlorophenyl)sulfonylpiperazin-1-yl]methyl]benzamide is sourced from PubChem (CID 55634422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).