2-bromo-5-(4-ethylpiperazin-1-yl)sulfonyl-4-methoxyaniline

C13H20BrN3O3S — CID 81396910

IUPAC2-bromo-5-(4-ethylpiperazin-1-yl)sulfonyl-4-methoxyaniline
SMILESCCN1CCN(S(=O)(=O)c2cc(N)c(Br)cc2OC)CC1
InChIInChI=1S/C13H20BrN3O3S/c1-3-16-4-6-17(7-5-16)21(18,19)13-9-11(15)10(14)8-12(13)20-2/h8-9H,3-7,15H2,1-2H3
InChIKeyDPTSNZUPNRCPPM-UHFFFAOYSA-N
MW378.29 g/mol
LogP1.37
Rot. Bonds4

About 2-bromo-5-(4-ethylpiperazin-1-yl)sulfonyl-4-methoxyaniline

2-bromo-5-(4-ethylpiperazin-1-yl)sulfonyl-4-methoxyaniline (PubChem CID 81396910) has the molecular formula C13H20BrN3O3S and a molecular weight of 378.29 g/mol. Its IUPAC name is 2-bromo-5-(4-ethylpiperazin-1-yl)sulfonyl-4-methoxyaniline.

Molecular Properties

Compound Name2-bromo-5-(4-ethylpiperazin-1-yl)sulfonyl-4-methoxyaniline
PubChem CID81396910
Molecular FormulaC13H20BrN3O3S
Molecular Weight378.29 g/mol
Exact Mass377.04
IUPAC Name2-bromo-5-(4-ethylpiperazin-1-yl)sulfonyl-4-methoxyaniline
SMILESCCN1CCN(S(=O)(=O)c2cc(N)c(Br)cc2OC)CC1
InChIInChI=1S/C13H20BrN3O3S/c1-3-16-4-6-17(7-5-16)21(18,19)13-9-11(15)10(14)8-12(13)20-2/h8-9H,3-7,15H2,1-2H3
InChIKeyDPTSNZUPNRCPPM-UHFFFAOYSA-N
XLogP1.37
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.29
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-bromo-4-methoxy-5-thiomorpholin-4-ylsulfonylaniline
CID 81414813
1-(5-amino-4-bromo-2-methoxyphenyl)sulfonyl-3-methylazetidin-3-ol
CID 107212764
(3R)-1-(5-amino-4-bromo-2-methoxyphenyl)sulfonylpyrrolidin-3-ol
CID 107212054
5-(4-ethylpiperazin-1-yl)sulfonyl-2-methoxyaniline
CID 29040961
1-ethyl-4-(5-methoxy-2,4-dimethylphenyl)sulfonylpiperazine
CID 6464192
2-[4-(5-amino-4-bromo-2-methylphenyl)sulfonylpiperazin-1-yl]ethanol
CID 114625096
1-benzyl-4-(2-bromo-4,5-dimethoxyphenyl)sulfonylpiperazine
CID 27658453
2-[4-(2-bromo-4,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]-N-ethylacetamide
CID 30808103
5-amino-4-bromo-N-ethyl-2-methoxybenzenesulfonamide
CID 81414565
1-(2,4-dimethoxy-3-methylphenyl)sulfonyl-4-ethylpiperazine
CID 110758690
5-amino-4-bromo-N-butan-2-yl-2-methoxybenzenesulfonamide
CID 81414235
2-bromo-4-methyl-5-(4-propan-2-ylpiperazin-1-yl)sulfonylaniline
CID 114625187

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-(4-ethylpiperazin-1-yl)sulfonyl-4-methoxyaniline?
The IUPAC name of 2-bromo-5-(4-ethylpiperazin-1-yl)sulfonyl-4-methoxyaniline (CID 81396910) is 2-bromo-5-(4-ethylpiperazin-1-yl)sulfonyl-4-methoxyaniline.
What is the SMILES notation for 2-bromo-5-(4-ethylpiperazin-1-yl)sulfonyl-4-methoxyaniline?
The canonical SMILES for 2-bromo-5-(4-ethylpiperazin-1-yl)sulfonyl-4-methoxyaniline is CCN1CCN(S(=O)(=O)c2cc(N)c(Br)cc2OC)CC1.
What is the InChIKey of 2-bromo-5-(4-ethylpiperazin-1-yl)sulfonyl-4-methoxyaniline?
The InChIKey is DPTSNZUPNRCPPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrN3O3S/c1-3-16-4-6-17(7-5-16)21(18,19)13-9-11(15)10(14)8-12(13)20-2/h8-9H,3-7,15H2,1-2H3.
What are the key properties of 2-bromo-5-(4-ethylpiperazin-1-yl)sulfonyl-4-methoxyaniline?
2-bromo-5-(4-ethylpiperazin-1-yl)sulfonyl-4-methoxyaniline has a molecular weight of 378.29 g/mol, XLogP of 1.37, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-(4-ethylpiperazin-1-yl)sulfonyl-4-methoxyaniline is sourced from PubChem (CID 81396910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).