N-[3-[4-(4-acetylphenyl)piperazin-1-yl]-3-oxopropyl]-3-bromobenzenesulfonamide

C21H24BrN3O4S — CID 31541405

IUPACN-[3-[4-(4-acetylphenyl)piperazin-1-yl]-3-oxopropyl]-3-bromobenzenesulfonamide
SMILESCC(=O)c1ccc(N2CCN(C(=O)CCNS(=O)(=O)c3cccc(Br)c3)CC2)cc1
InChIInChI=1S/C21H24BrN3O4S/c1-16(26)17-5-7-19(8-6-17)24-11-13-25(14-12-24)21(27)9-10-23-30(28,29)20-4-2-3-18(22)15-20/h2-8,15,23H,9-14H2,1H3
InChIKeyKLDNXGGGRFDMIC-UHFFFAOYSA-N
MW494.41 g/mol
LogP2.67
Rot. Bonds7

About N-[3-[4-(4-acetylphenyl)piperazin-1-yl]-3-oxopropyl]-3-bromobenzenesulfonamide

N-[3-[4-(4-acetylphenyl)piperazin-1-yl]-3-oxopropyl]-3-bromobenzenesulfonamide (PubChem CID 31541405) has the molecular formula C21H24BrN3O4S and a molecular weight of 494.41 g/mol. Its IUPAC name is N-[3-[4-(4-acetylphenyl)piperazin-1-yl]-3-oxopropyl]-3-bromobenzenesulfonamide.

Molecular Properties

Compound NameN-[3-[4-(4-acetylphenyl)piperazin-1-yl]-3-oxopropyl]-3-bromobenzenesulfonamide
PubChem CID31541405
Molecular FormulaC21H24BrN3O4S
Molecular Weight494.41 g/mol
Exact Mass493.07
IUPAC NameN-[3-[4-(4-acetylphenyl)piperazin-1-yl]-3-oxopropyl]-3-bromobenzenesulfonamide
SMILESCC(=O)c1ccc(N2CCN(C(=O)CCNS(=O)(=O)c3cccc(Br)c3)CC2)cc1
InChIInChI=1S/C21H24BrN3O4S/c1-16(26)17-5-7-19(8-6-17)24-11-13-25(14-12-24)21(27)9-10-23-30(28,29)20-4-2-3-18(22)15-20/h2-8,15,23H,9-14H2,1H3
InChIKeyKLDNXGGGRFDMIC-UHFFFAOYSA-N
XLogP2.67
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.41
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-acetyl-N-[3-[4-(3-methylphenyl)piperazin-1-yl]-3-oxopropyl]benzenesulfonamide
CID 31688731
3-bromo-N-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]benzenesulfonamide
CID 29262191
3-acetyl-N-(3-oxo-3-pyrrolidin-1-ylpropyl)benzenesulfonamide
CID 78774480
3-bromo-N-[3-(2,2-dimethylmorpholin-4-yl)-3-oxopropyl]benzenesulfonamide
CID 55657452
3,4-dimethyl-N-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]benzenesulfonamide
CID 3466822
ethyl 1-[3-[(3-bromophenyl)sulfonylamino]propanoyl]piperidine-4-carboxylate
CID 55347050
4-acetyl-N-[3-[4-(2-hydroxybenzoyl)piperazin-1-yl]-3-oxopropyl]benzenesulfonamide
CID 55850851
3-(3-acetylanilino)-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
CID 109027274
3-acetyl-N-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]benzenesulfonamide
CID 51149463
3-[(3-bromophenyl)sulfonylamino]propanamide
CID 60639037
3-acetyl-N-[3-[(3S)-3-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-3-oxopropyl]benzenesulfonamide
CID 99784244
1-[4-(4-acetylphenyl)piperazin-1-yl]-2-bromoethanone
CID 63681378

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(4-acetylphenyl)piperazin-1-yl]-3-oxopropyl]-3-bromobenzenesulfonamide?
The IUPAC name of N-[3-[4-(4-acetylphenyl)piperazin-1-yl]-3-oxopropyl]-3-bromobenzenesulfonamide (CID 31541405) is N-[3-[4-(4-acetylphenyl)piperazin-1-yl]-3-oxopropyl]-3-bromobenzenesulfonamide.
What is the SMILES notation for N-[3-[4-(4-acetylphenyl)piperazin-1-yl]-3-oxopropyl]-3-bromobenzenesulfonamide?
The canonical SMILES for N-[3-[4-(4-acetylphenyl)piperazin-1-yl]-3-oxopropyl]-3-bromobenzenesulfonamide is CC(=O)c1ccc(N2CCN(C(=O)CCNS(=O)(=O)c3cccc(Br)c3)CC2)cc1.
What is the InChIKey of N-[3-[4-(4-acetylphenyl)piperazin-1-yl]-3-oxopropyl]-3-bromobenzenesulfonamide?
The InChIKey is KLDNXGGGRFDMIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrN3O4S/c1-16(26)17-5-7-19(8-6-17)24-11-13-25(14-12-24)21(27)9-10-23-30(28,29)20-4-2-3-18(22)15-20/h2-8,15,23H,9-14H2,1H3.
What are the key properties of N-[3-[4-(4-acetylphenyl)piperazin-1-yl]-3-oxopropyl]-3-bromobenzenesulfonamide?
N-[3-[4-(4-acetylphenyl)piperazin-1-yl]-3-oxopropyl]-3-bromobenzenesulfonamide has a molecular weight of 494.41 g/mol, XLogP of 2.67, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(4-acetylphenyl)piperazin-1-yl]-3-oxopropyl]-3-bromobenzenesulfonamide is sourced from PubChem (CID 31541405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).