3-bromo-4-(3,4,5-trimethylpiperazin-1-yl)sulfonylaniline

C13H20BrN3O2S — CID 114542810

IUPAC3-bromo-4-(3,4,5-trimethylpiperazin-1-yl)sulfonylaniline
SMILESCC1CN(S(=O)(=O)c2ccc(N)cc2Br)CC(C)N1C
InChIInChI=1S/C13H20BrN3O2S/c1-9-7-17(8-10(2)16(9)3)20(18,19)13-5-4-11(15)6-12(13)14/h4-6,9-10H,7-8,15H2,1-3H3
InChIKeyQFUXMDZNXWSGIW-UHFFFAOYSA-N
MW362.29 g/mol
LogP1.74
Rot. Bonds2

About 3-bromo-4-(3,4,5-trimethylpiperazin-1-yl)sulfonylaniline

3-bromo-4-(3,4,5-trimethylpiperazin-1-yl)sulfonylaniline (PubChem CID 114542810) has the molecular formula C13H20BrN3O2S and a molecular weight of 362.29 g/mol. Its IUPAC name is 3-bromo-4-(3,4,5-trimethylpiperazin-1-yl)sulfonylaniline.

Molecular Properties

Compound Name3-bromo-4-(3,4,5-trimethylpiperazin-1-yl)sulfonylaniline
PubChem CID114542810
Molecular FormulaC13H20BrN3O2S
Molecular Weight362.29 g/mol
Exact Mass361.05
IUPAC Name3-bromo-4-(3,4,5-trimethylpiperazin-1-yl)sulfonylaniline
SMILESCC1CN(S(=O)(=O)c2ccc(N)cc2Br)CC(C)N1C
InChIInChI=1S/C13H20BrN3O2S/c1-9-7-17(8-10(2)16(9)3)20(18,19)13-5-4-11(15)6-12(13)14/h4-6,9-10H,7-8,15H2,1-3H3
InChIKeyQFUXMDZNXWSGIW-UHFFFAOYSA-N
XLogP1.74
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.29
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-4-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)sulfonyl]aniline
CID 79166014
2-bromo-5-(3,4,5-trimethylpiperazin-1-yl)sulfonylaniline
CID 114542754
4-(4-bromo-2-fluorophenyl)sulfonyl-1,2,6-trimethylpiperazine
CID 114389646
3-bromo-4-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]aniline
CID 62986710
1-[1-(4-amino-2-bromophenyl)sulfonylpiperidin-4-yl]ethanol
CID 106835153
3-bromo-4-(4-propylpiperidin-1-yl)sulfonylaniline
CID 62200546
2-bromo-5-chloro-3-(3,4,5-trimethylpiperazin-1-yl)sulfonylaniline
CID 114542755
3,5-difluoro-4-(3,4,5-trimethylpiperazin-1-yl)sulfonylaniline
CID 114542789
4-fluoro-2-(3,4,5-trimethylpiperazin-1-yl)sulfonylaniline
CID 114542775
2-[1-(4-amino-2-bromophenyl)sulfonylpiperidin-4-yl]oxyethanol
CID 82012317
3-bromo-4-[(3R)-3-methylmorpholin-4-yl]sulfonylaniline
CID 93111095
3,5-dichloro-4-(3,4,5-trimethylpiperazin-1-yl)sulfonylaniline
CID 114542749

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(3,4,5-trimethylpiperazin-1-yl)sulfonylaniline?
The IUPAC name of 3-bromo-4-(3,4,5-trimethylpiperazin-1-yl)sulfonylaniline (CID 114542810) is 3-bromo-4-(3,4,5-trimethylpiperazin-1-yl)sulfonylaniline.
What is the SMILES notation for 3-bromo-4-(3,4,5-trimethylpiperazin-1-yl)sulfonylaniline?
The canonical SMILES for 3-bromo-4-(3,4,5-trimethylpiperazin-1-yl)sulfonylaniline is CC1CN(S(=O)(=O)c2ccc(N)cc2Br)CC(C)N1C.
What is the InChIKey of 3-bromo-4-(3,4,5-trimethylpiperazin-1-yl)sulfonylaniline?
The InChIKey is QFUXMDZNXWSGIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrN3O2S/c1-9-7-17(8-10(2)16(9)3)20(18,19)13-5-4-11(15)6-12(13)14/h4-6,9-10H,7-8,15H2,1-3H3.
What are the key properties of 3-bromo-4-(3,4,5-trimethylpiperazin-1-yl)sulfonylaniline?
3-bromo-4-(3,4,5-trimethylpiperazin-1-yl)sulfonylaniline has a molecular weight of 362.29 g/mol, XLogP of 1.74, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(3,4,5-trimethylpiperazin-1-yl)sulfonylaniline is sourced from PubChem (CID 114542810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).