4-amino-1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]butan-1-one;hydrochloride

C14H21BrClN3O3S — CID 119265503

IUPAC4-amino-1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]butan-1-one;hydrochloride
SMILESCl.NCCCC(=O)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1
InChIInChI=1S/C14H20BrN3O3S.ClH/c15-12-3-5-13(6-4-12)22(20,21)18-10-8-17(9-11-18)14(19)2-1-7-16;/h3-6H,1-2,7-11,16H2;1H
InChIKeyVXOWNVPNPXVROO-UHFFFAOYSA-N
MW426.76 g/mol
LogP1.44
Rot. Bonds5

About 4-amino-1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]butan-1-one;hydrochloride

4-amino-1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]butan-1-one;hydrochloride (PubChem CID 119265503) has the molecular formula C14H21BrClN3O3S and a molecular weight of 426.76 g/mol. Its IUPAC name is 4-amino-1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]butan-1-one;hydrochloride.

Molecular Properties

Compound Name4-amino-1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]butan-1-one;hydrochloride
PubChem CID119265503
Molecular FormulaC14H21BrClN3O3S
Molecular Weight426.76 g/mol
Exact Mass425.02
IUPAC Name4-amino-1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]butan-1-one;hydrochloride
SMILESCl.NCCCC(=O)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1
InChIInChI=1S/C14H20BrN3O3S.ClH/c15-12-3-5-13(6-4-12)22(20,21)18-10-8-17(9-11-18)14(19)2-1-7-16;/h3-6H,1-2,7-11,16H2;1H
InChIKeyVXOWNVPNPXVROO-UHFFFAOYSA-N
XLogP1.44
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.76
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

7-amino-1-[4-(benzenesulfonyl)piperazin-1-yl]heptan-1-one
CID 119678275
1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-3-(4-methylphenyl)propan-1-one
CID 24554657
1-[4-(4-bromophenyl)sulfonyl-1,4-diazepan-1-yl]propan-1-one
CID 61060326
1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-3-(2-methylpropoxy)propan-1-one
CID 78872388
1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-2-ethoxyethanone
CID 9496252
4-(4-chlorophenyl)-1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]butan-1-one
CID 55771420
2-amino-1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 119265370
1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-3-(4-methoxyphenyl)propan-1-one
CID 4815524
1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]pentan-1-one
CID 17191316
3-amino-1-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]propan-1-one
CID 119302930
1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-2-(2-methoxyethoxy)ethanone
CID 108570041
1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one
CID 78904620

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]butan-1-one;hydrochloride?
The IUPAC name of 4-amino-1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]butan-1-one;hydrochloride (CID 119265503) is 4-amino-1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]butan-1-one;hydrochloride.
What is the SMILES notation for 4-amino-1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]butan-1-one;hydrochloride?
The canonical SMILES for 4-amino-1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]butan-1-one;hydrochloride is Cl.NCCCC(=O)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1.
What is the InChIKey of 4-amino-1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]butan-1-one;hydrochloride?
The InChIKey is VXOWNVPNPXVROO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrN3O3S.ClH/c15-12-3-5-13(6-4-12)22(20,21)18-10-8-17(9-11-18)14(19)2-1-7-16;/h3-6H,1-2,7-11,16H2;1H.
What are the key properties of 4-amino-1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]butan-1-one;hydrochloride?
4-amino-1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]butan-1-one;hydrochloride has a molecular weight of 426.76 g/mol, XLogP of 1.44, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]butan-1-one;hydrochloride is sourced from PubChem (CID 119265503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).