N-[(2-chlorophenyl)methyl]-2-[4-(2,5-dibromophenyl)sulfonylpiperazin-1-yl]acetamide

C19H20Br2ClN3O3S — CID 4854881

IUPACN-[(2-chlorophenyl)methyl]-2-[4-(2,5-dibromophenyl)sulfonylpiperazin-1-yl]acetamide
SMILESO=C(CN1CCN(S(=O)(=O)c2cc(Br)ccc2Br)CC1)NCc1ccccc1Cl
InChIInChI=1S/C19H20Br2ClN3O3S/c20-15-5-6-16(21)18(11-15)29(27,28)25-9-7-24(8-10-25)13-19(26)23-12-14-3-1-2-4-17(14)22/h1-6,11H,7-10,12-13H2,(H,23,26)
InChIKeyWVOODGTYNIGSMY-UHFFFAOYSA-N
MW565.72 g/mol
LogP3.49
Rot. Bonds6

About N-[(2-chlorophenyl)methyl]-2-[4-(2,5-dibromophenyl)sulfonylpiperazin-1-yl]acetamide

N-[(2-chlorophenyl)methyl]-2-[4-(2,5-dibromophenyl)sulfonylpiperazin-1-yl]acetamide (PubChem CID 4854881) has the molecular formula C19H20Br2ClN3O3S and a molecular weight of 565.72 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-2-[4-(2,5-dibromophenyl)sulfonylpiperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-2-[4-(2,5-dibromophenyl)sulfonylpiperazin-1-yl]acetamide
PubChem CID4854881
Molecular FormulaC19H20Br2ClN3O3S
Molecular Weight565.72 g/mol
Exact Mass562.93
IUPAC NameN-[(2-chlorophenyl)methyl]-2-[4-(2,5-dibromophenyl)sulfonylpiperazin-1-yl]acetamide
SMILESO=C(CN1CCN(S(=O)(=O)c2cc(Br)ccc2Br)CC1)NCc1ccccc1Cl
InChIInChI=1S/C19H20Br2ClN3O3S/c20-15-5-6-16(21)18(11-15)29(27,28)25-9-7-24(8-10-25)13-19(26)23-12-14-3-1-2-4-17(14)22/h1-6,11H,7-10,12-13H2,(H,23,26)
InChIKeyWVOODGTYNIGSMY-UHFFFAOYSA-N
XLogP3.49
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.72
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-2-[4-(2,5-dibromophenyl)sulfonylpiperazin-1-yl]acetamide?
The IUPAC name of N-[(2-chlorophenyl)methyl]-2-[4-(2,5-dibromophenyl)sulfonylpiperazin-1-yl]acetamide (CID 4854881) is N-[(2-chlorophenyl)methyl]-2-[4-(2,5-dibromophenyl)sulfonylpiperazin-1-yl]acetamide.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-2-[4-(2,5-dibromophenyl)sulfonylpiperazin-1-yl]acetamide?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-2-[4-(2,5-dibromophenyl)sulfonylpiperazin-1-yl]acetamide is O=C(CN1CCN(S(=O)(=O)c2cc(Br)ccc2Br)CC1)NCc1ccccc1Cl.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-2-[4-(2,5-dibromophenyl)sulfonylpiperazin-1-yl]acetamide?
The InChIKey is WVOODGTYNIGSMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20Br2ClN3O3S/c20-15-5-6-16(21)18(11-15)29(27,28)25-9-7-24(8-10-25)13-19(26)23-12-14-3-1-2-4-17(14)22/h1-6,11H,7-10,12-13H2,(H,23,26).
What are the key properties of N-[(2-chlorophenyl)methyl]-2-[4-(2,5-dibromophenyl)sulfonylpiperazin-1-yl]acetamide?
N-[(2-chlorophenyl)methyl]-2-[4-(2,5-dibromophenyl)sulfonylpiperazin-1-yl]acetamide has a molecular weight of 565.72 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-2-[4-(2,5-dibromophenyl)sulfonylpiperazin-1-yl]acetamide is sourced from PubChem (CID 4854881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).