1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-2-ethoxyethanone

C14H19BrN2O4S — CID 9496252

IUPAC1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-2-ethoxyethanone
SMILESCCOCC(=O)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1
InChIInChI=1S/C14H19BrN2O4S/c1-2-21-11-14(18)16-7-9-17(10-8-16)22(19,20)13-5-3-12(15)4-6-13/h3-6H,2,7-11H2,1H3
InChIKeyKPTRKVVXWNTFBI-UHFFFAOYSA-N
MW391.29 g/mol
LogP1.32
Rot. Bonds5

About 1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-2-ethoxyethanone

1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-2-ethoxyethanone (PubChem CID 9496252) has the molecular formula C14H19BrN2O4S and a molecular weight of 391.29 g/mol. Its IUPAC name is 1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-2-ethoxyethanone.

Molecular Properties

Compound Name1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-2-ethoxyethanone
PubChem CID9496252
Molecular FormulaC14H19BrN2O4S
Molecular Weight391.29 g/mol
Exact Mass390.02
IUPAC Name1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-2-ethoxyethanone
SMILESCCOCC(=O)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1
InChIInChI=1S/C14H19BrN2O4S/c1-2-21-11-14(18)16-7-9-17(10-8-16)22(19,20)13-5-3-12(15)4-6-13/h3-6H,2,7-11H2,1H3
InChIKeyKPTRKVVXWNTFBI-UHFFFAOYSA-N
XLogP1.32
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.29
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-2-(2-methoxyethoxy)ethanone
CID 108570041
1-[4-(4-bromophenyl)sulfonyl-1,4-diazepan-1-yl]propan-1-one
CID 61060326
[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2-ethoxyacetate
CID 8709251
1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-(2-methoxyethoxy)ethanone
CID 4850064
1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-3-(2-methylpropoxy)propan-1-one
CID 78872388
1-[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]-2-methoxyethanone
CID 108569952
2-(2-methoxyethoxy)-1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 39768937
2-methoxy-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 9495897
4-amino-1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]butan-1-one;hydrochloride
CID 119265503
1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-3-(4-methylphenyl)propan-1-one
CID 24554657
1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-3-(4-methoxyphenyl)propan-1-one
CID 4815524
1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 78780224

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-2-ethoxyethanone?
The IUPAC name of 1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-2-ethoxyethanone (CID 9496252) is 1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-2-ethoxyethanone.
What is the SMILES notation for 1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-2-ethoxyethanone?
The canonical SMILES for 1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-2-ethoxyethanone is CCOCC(=O)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1.
What is the InChIKey of 1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-2-ethoxyethanone?
The InChIKey is KPTRKVVXWNTFBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O4S/c1-2-21-11-14(18)16-7-9-17(10-8-16)22(19,20)13-5-3-12(15)4-6-13/h3-6H,2,7-11H2,1H3.
What are the key properties of 1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-2-ethoxyethanone?
1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-2-ethoxyethanone has a molecular weight of 391.29 g/mol, XLogP of 1.32, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-2-ethoxyethanone is sourced from PubChem (CID 9496252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).