N-[2-(4-acetylpiperazin-1-yl)ethyl]-2-bromo-4,5-dimethoxybenzenesulfonamide

C16H24BrN3O5S — CID 55697852

IUPACN-[2-(4-acetylpiperazin-1-yl)ethyl]-2-bromo-4,5-dimethoxybenzenesulfonamide
SMILESCOc1cc(Br)c(S(=O)(=O)NCCN2CCN(C(C)=O)CC2)cc1OC
InChIInChI=1S/C16H24BrN3O5S/c1-12(21)20-8-6-19(7-9-20)5-4-18-26(22,23)16-11-15(25-3)14(24-2)10-13(16)17/h10-11,18H,4-9H2,1-3H3
InChIKeyIVULSAQZAVXNRZ-UHFFFAOYSA-N
MW450.36 g/mol
LogP0.91
Rot. Bonds7

About N-[2-(4-acetylpiperazin-1-yl)ethyl]-2-bromo-4,5-dimethoxybenzenesulfonamide

N-[2-(4-acetylpiperazin-1-yl)ethyl]-2-bromo-4,5-dimethoxybenzenesulfonamide (PubChem CID 55697852) has the molecular formula C16H24BrN3O5S and a molecular weight of 450.36 g/mol. Its IUPAC name is N-[2-(4-acetylpiperazin-1-yl)ethyl]-2-bromo-4,5-dimethoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(4-acetylpiperazin-1-yl)ethyl]-2-bromo-4,5-dimethoxybenzenesulfonamide
PubChem CID55697852
Molecular FormulaC16H24BrN3O5S
Molecular Weight450.36 g/mol
Exact Mass449.06
IUPAC NameN-[2-(4-acetylpiperazin-1-yl)ethyl]-2-bromo-4,5-dimethoxybenzenesulfonamide
SMILESCOc1cc(Br)c(S(=O)(=O)NCCN2CCN(C(C)=O)CC2)cc1OC
InChIInChI=1S/C16H24BrN3O5S/c1-12(21)20-8-6-19(7-9-20)5-4-18-26(22,23)16-11-15(25-3)14(24-2)10-13(16)17/h10-11,18H,4-9H2,1-3H3
InChIKeyIVULSAQZAVXNRZ-UHFFFAOYSA-N
XLogP0.91
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.36
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-amino-4-bromo-2-methoxy-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 81397573
N-[2-(4-acetylpiperazin-1-yl)ethyl]-2,5-dimethylthiophene-3-sulfonamide
CID 78878041
N-[2-(4-acetylpiperazin-1-yl)ethyl]-1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonamide
CID 55698162
1-acetyl-5-bromo-N-(3-pyrrolidin-1-ylpropyl)-2,3-dihydroindole-6-sulfonamide
CID 46503650
2-bromo-N-[2-[di(propan-2-yl)amino]ethyl]-4,5-dimethoxybenzenesulfonamide
CID 60599468
1-acetyl-5-bromo-N-(2-methoxyethyl)-2,3-dihydroindole-6-sulfonamide
CID 46503628
2-bromo-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]benzenesulfonamide
CID 42267824
(2S)-3-[(2-bromo-4,5-dimethoxyphenyl)sulfonylamino]-2-hydroxypropanoic acid
CID 104935846
3-bromo-5-chloro-2-methoxy-N-[2-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide
CID 112812715
2-bromo-5-methoxy-N-(2-piperazin-1-ylethyl)benzenesulfonamide
CID 119966429
2-bromo-5-methoxy-N-(2-piperazin-1-ylethyl)benzenesulfonamide;dihydrochloride
CID 119966428
2-methoxy-5-methyl-N-[2-[4-(thiophene-3-carbonyl)piperazin-1-yl]ethyl]benzenesulfonamide
CID 90500432

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-acetylpiperazin-1-yl)ethyl]-2-bromo-4,5-dimethoxybenzenesulfonamide?
The IUPAC name of N-[2-(4-acetylpiperazin-1-yl)ethyl]-2-bromo-4,5-dimethoxybenzenesulfonamide (CID 55697852) is N-[2-(4-acetylpiperazin-1-yl)ethyl]-2-bromo-4,5-dimethoxybenzenesulfonamide.
What is the SMILES notation for N-[2-(4-acetylpiperazin-1-yl)ethyl]-2-bromo-4,5-dimethoxybenzenesulfonamide?
The canonical SMILES for N-[2-(4-acetylpiperazin-1-yl)ethyl]-2-bromo-4,5-dimethoxybenzenesulfonamide is COc1cc(Br)c(S(=O)(=O)NCCN2CCN(C(C)=O)CC2)cc1OC.
What is the InChIKey of N-[2-(4-acetylpiperazin-1-yl)ethyl]-2-bromo-4,5-dimethoxybenzenesulfonamide?
The InChIKey is IVULSAQZAVXNRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrN3O5S/c1-12(21)20-8-6-19(7-9-20)5-4-18-26(22,23)16-11-15(25-3)14(24-2)10-13(16)17/h10-11,18H,4-9H2,1-3H3.
What are the key properties of N-[2-(4-acetylpiperazin-1-yl)ethyl]-2-bromo-4,5-dimethoxybenzenesulfonamide?
N-[2-(4-acetylpiperazin-1-yl)ethyl]-2-bromo-4,5-dimethoxybenzenesulfonamide has a molecular weight of 450.36 g/mol, XLogP of 0.91, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-acetylpiperazin-1-yl)ethyl]-2-bromo-4,5-dimethoxybenzenesulfonamide is sourced from PubChem (CID 55697852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).