4-bromo-N-[(2R)-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]benzenesulfonamide

C20H23BrClN3O3S — CID 126371757

IUPAC4-bromo-N-[(2R)-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]benzenesulfonamide
SMILESCc1ccc(Cl)cc1N1CCN(C(=O)[C@@H](C)NS(=O)(=O)c2ccc(Br)cc2)CC1
InChIInChI=1S/C20H23BrClN3O3S/c1-14-3-6-17(22)13-19(14)24-9-11-25(12-10-24)20(26)15(2)23-29(27,28)18-7-4-16(21)5-8-18/h3-8,13,15,23H,9-12H2,1-2H3/t15-/m1/s1
InChIKeyFGCYSAOBYNSYGM-OAHLLOKOSA-N
MW500.85 g/mol
LogP3.43
Rot. Bonds5

About 4-bromo-N-[(2R)-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]benzenesulfonamide

4-bromo-N-[(2R)-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]benzenesulfonamide (PubChem CID 126371757) has the molecular formula C20H23BrClN3O3S and a molecular weight of 500.85 g/mol. Its IUPAC name is 4-bromo-N-[(2R)-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-[(2R)-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]benzenesulfonamide
PubChem CID126371757
Molecular FormulaC20H23BrClN3O3S
Molecular Weight500.85 g/mol
Exact Mass499.03
IUPAC Name4-bromo-N-[(2R)-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]benzenesulfonamide
SMILESCc1ccc(Cl)cc1N1CCN(C(=O)[C@@H](C)NS(=O)(=O)c2ccc(Br)cc2)CC1
InChIInChI=1S/C20H23BrClN3O3S/c1-14-3-6-17(22)13-19(14)24-9-11-25(12-10-24)20(26)15(2)23-29(27,28)18-7-4-16(21)5-8-18/h3-8,13,15,23H,9-12H2,1-2H3/t15-/m1/s1
InChIKeyFGCYSAOBYNSYGM-OAHLLOKOSA-N
XLogP3.43
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.85
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-4-methylbenzenesulfonamide
CID 4647066
4-bromo-N-[(2S)-1-[4-(4-fluorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]benzenesulfonamide
CID 124545824
N-butan-2-yl-4-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethoxy]benzenesulfonamide
CID 11837025
4-chloro-N-[(2R)-1-(4-ethylpiperazin-1-yl)-1-oxopropan-2-yl]benzenesulfonamide
CID 95234190
4-chloro-N-[(2S)-1-[4-(4-methylbenzoyl)piperazin-1-yl]-1-oxopropan-2-yl]benzenesulfonamide
CID 39566099
4-chloro-N-(1-morpholin-4-yl-1-oxopropan-2-yl)benzenesulfonamide
CID 2955346
1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]ethanone
CID 1081002
4-(5-chloro-2-methylphenyl)-N-propan-2-ylpiperazine-1-carboxamide
CID 17424002
4-chloro-N-[(2S)-1-[4-(cyclobutanecarbonyl)piperazin-1-yl]-1-oxopropan-2-yl]benzenesulfonamide
CID 56511808
3-chloro-4-fluoro-N-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]benzenesulfonamide
CID 94797865
N-[1-[4-(1-aminoethyl)piperidin-1-yl]-1-oxopropan-2-yl]-4-chlorobenzenesulfonamide
CID 119519000
N-[(2R)-butan-2-yl]-4-(5-chloro-2-methylphenyl)piperazine-1-carboxamide
CID 51386952

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(2R)-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]benzenesulfonamide?
The IUPAC name of 4-bromo-N-[(2R)-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]benzenesulfonamide (CID 126371757) is 4-bromo-N-[(2R)-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]benzenesulfonamide.
What is the SMILES notation for 4-bromo-N-[(2R)-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]benzenesulfonamide?
The canonical SMILES for 4-bromo-N-[(2R)-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]benzenesulfonamide is Cc1ccc(Cl)cc1N1CCN(C(=O)[C@@H](C)NS(=O)(=O)c2ccc(Br)cc2)CC1.
What is the InChIKey of 4-bromo-N-[(2R)-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]benzenesulfonamide?
The InChIKey is FGCYSAOBYNSYGM-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H23BrClN3O3S/c1-14-3-6-17(22)13-19(14)24-9-11-25(12-10-24)20(26)15(2)23-29(27,28)18-7-4-16(21)5-8-18/h3-8,13,15,23H,9-12H2,1-2H3/t15-/m1/s1.
What are the key properties of 4-bromo-N-[(2R)-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]benzenesulfonamide?
4-bromo-N-[(2R)-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]benzenesulfonamide has a molecular weight of 500.85 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(2R)-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]benzenesulfonamide is sourced from PubChem (CID 126371757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).