N-(1,3-benzodioxol-5-yl)-2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]acetamide

C19H20BrN3O5S — CID 3245986

IUPACN-(1,3-benzodioxol-5-yl)-2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]acetamide
SMILESO=C(CN1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C19H20BrN3O5S/c20-14-1-4-16(5-2-14)29(25,26)23-9-7-22(8-10-23)12-19(24)21-15-3-6-17-18(11-15)28-13-27-17/h1-6,11H,7-10,12-13H2,(H,21,24)
InChIKeyCXTRBASLJFHWJJ-UHFFFAOYSA-N
MW482.36 g/mol
LogP2.12
Rot. Bonds5

About N-(1,3-benzodioxol-5-yl)-2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]acetamide

N-(1,3-benzodioxol-5-yl)-2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]acetamide (PubChem CID 3245986) has the molecular formula C19H20BrN3O5S and a molecular weight of 482.36 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]acetamide
PubChem CID3245986
Molecular FormulaC19H20BrN3O5S
Molecular Weight482.36 g/mol
Exact Mass481.03
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]acetamide
SMILESO=C(CN1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C19H20BrN3O5S/c20-14-1-4-16(5-2-14)29(25,26)23-9-7-22(8-10-23)12-19(24)21-15-3-6-17-18(11-15)28-13-27-17/h1-6,11H,7-10,12-13H2,(H,21,24)
InChIKeyCXTRBASLJFHWJJ-UHFFFAOYSA-N
XLogP2.12
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.36
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]acetamide (CID 3245986) is N-(1,3-benzodioxol-5-yl)-2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]acetamide is O=C(CN1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1)Nc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]acetamide?
The InChIKey is CXTRBASLJFHWJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrN3O5S/c20-14-1-4-16(5-2-14)29(25,26)23-9-7-22(8-10-23)12-19(24)21-15-3-6-17-18(11-15)28-13-27-17/h1-6,11H,7-10,12-13H2,(H,21,24).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]acetamide?
N-(1,3-benzodioxol-5-yl)-2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]acetamide has a molecular weight of 482.36 g/mol, XLogP of 2.12, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]acetamide is sourced from PubChem (CID 3245986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).