4-bromo-N-(2-methylpropyl)-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide

C17H26BrN3O3S — CID 46319298

IUPAC4-bromo-N-(2-methylpropyl)-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide
SMILESCC(C)CN(CCC(=O)N1CCNCC1)S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C17H26BrN3O3S/c1-14(2)13-21(10-7-17(22)20-11-8-19-9-12-20)25(23,24)16-5-3-15(18)4-6-16/h3-6,14,19H,7-13H2,1-2H3
InChIKeyPUCLAHCIWJWLRL-UHFFFAOYSA-N
MW432.38 g/mol
LogP1.92
Rot. Bonds7

About 4-bromo-N-(2-methylpropyl)-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide

4-bromo-N-(2-methylpropyl)-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide (PubChem CID 46319298) has the molecular formula C17H26BrN3O3S and a molecular weight of 432.38 g/mol. Its IUPAC name is 4-bromo-N-(2-methylpropyl)-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-(2-methylpropyl)-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide
PubChem CID46319298
Molecular FormulaC17H26BrN3O3S
Molecular Weight432.38 g/mol
Exact Mass431.09
IUPAC Name4-bromo-N-(2-methylpropyl)-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide
SMILESCC(C)CN(CCC(=O)N1CCNCC1)S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C17H26BrN3O3S/c1-14(2)13-21(10-7-17(22)20-11-8-19-9-12-20)25(23,24)16-5-3-15(18)4-6-16/h3-6,14,19H,7-13H2,1-2H3
InChIKeyPUCLAHCIWJWLRL-UHFFFAOYSA-N
XLogP1.92
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.38
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-N-(2-oxo-2-piperazin-1-ylethyl)-N-propan-2-ylbenzenesulfonamide
CID 50788681
4-ethoxy-N-(2-methylpropyl)-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146056670
N-ethyl-4-(2-methylpropyl)-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide
CID 50775995
5-chloro-N-(2-methylpropyl)-N-(3-oxo-3-piperazin-1-ylpropyl)thiophene-2-sulfonamide
CID 50775946
N-benzyl-4-bromo-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide
CID 20934309
N-(3-oxo-3-piperazin-1-ylpropyl)-N-propylbenzenesulfonamide
CID 50775970
N-[(4-bromophenyl)methyl]-4-methoxy-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide
CID 50788500
5-chloro-2-methoxy-N-(2-methylpropyl)-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide
CID 50776001
4-ethoxy-N-(3-oxo-3-piperazin-1-ylpropyl)-N-propylbenzenesulfonamide
CID 50776125
3,4-dimethoxy-N-(2-methylpropyl)-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide
CID 50788439
N-ethyl-N-(3-oxo-3-piperazin-1-ylpropyl)-4-propan-2-ylbenzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146056519
2,5-dimethyl-N-(2-methylpropyl)-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146056667

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(2-methylpropyl)-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide?
The IUPAC name of 4-bromo-N-(2-methylpropyl)-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide (CID 46319298) is 4-bromo-N-(2-methylpropyl)-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide.
What is the SMILES notation for 4-bromo-N-(2-methylpropyl)-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide?
The canonical SMILES for 4-bromo-N-(2-methylpropyl)-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide is CC(C)CN(CCC(=O)N1CCNCC1)S(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-(2-methylpropyl)-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide?
The InChIKey is PUCLAHCIWJWLRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26BrN3O3S/c1-14(2)13-21(10-7-17(22)20-11-8-19-9-12-20)25(23,24)16-5-3-15(18)4-6-16/h3-6,14,19H,7-13H2,1-2H3.
What are the key properties of 4-bromo-N-(2-methylpropyl)-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide?
4-bromo-N-(2-methylpropyl)-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide has a molecular weight of 432.38 g/mol, XLogP of 1.92, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(2-methylpropyl)-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide is sourced from PubChem (CID 46319298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).