3-bromo-4-(4-prop-2-ynylpiperazin-1-yl)sulfonylaniline

C13H16BrN3O2S — CID 61138815

IUPAC3-bromo-4-(4-prop-2-ynylpiperazin-1-yl)sulfonylaniline
SMILESC#CCN1CCN(S(=O)(=O)c2ccc(N)cc2Br)CC1
InChIInChI=1S/C13H16BrN3O2S/c1-2-5-16-6-8-17(9-7-16)20(18,19)13-4-3-11(15)10-12(13)14/h1,3-4,10H,5-9,15H2
InChIKeyNENRFDXAELCVFF-UHFFFAOYSA-N
MW358.26 g/mol
LogP0.97
Rot. Bonds3

About 3-bromo-4-(4-prop-2-ynylpiperazin-1-yl)sulfonylaniline

3-bromo-4-(4-prop-2-ynylpiperazin-1-yl)sulfonylaniline (PubChem CID 61138815) has the molecular formula C13H16BrN3O2S and a molecular weight of 358.26 g/mol. Its IUPAC name is 3-bromo-4-(4-prop-2-ynylpiperazin-1-yl)sulfonylaniline.

Molecular Properties

Compound Name3-bromo-4-(4-prop-2-ynylpiperazin-1-yl)sulfonylaniline
PubChem CID61138815
Molecular FormulaC13H16BrN3O2S
Molecular Weight358.26 g/mol
Exact Mass357.01
IUPAC Name3-bromo-4-(4-prop-2-ynylpiperazin-1-yl)sulfonylaniline
SMILESC#CCN1CCN(S(=O)(=O)c2ccc(N)cc2Br)CC1
InChIInChI=1S/C13H16BrN3O2S/c1-2-5-16-6-8-17(9-7-16)20(18,19)13-4-3-11(15)10-12(13)14/h1,3-4,10H,5-9,15H2
InChIKeyNENRFDXAELCVFF-UHFFFAOYSA-N
XLogP0.97
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.26
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,6-difluoro-3-(4-prop-2-ynylpiperazin-1-yl)sulfonylaniline
CID 107343317
1-(3-bromo-4-chlorophenyl)sulfonyl-4-prop-2-ynylpiperazine
CID 106546622
3-bromo-4-(4-propylpiperidin-1-yl)sulfonylaniline
CID 62200546
2-[1-(4-amino-2-bromophenyl)sulfonylpiperidin-4-yl]acetamide
CID 61140872
4-chloro-2-fluoro-5-(4-prop-2-ynylpiperazin-1-yl)sulfonylaniline
CID 61140332
4-(4-amino-2-bromophenyl)sulfonylpiperazin-2-one
CID 43255788
3-bromo-4-(4,4-dimethylazepan-1-yl)sulfonylaniline
CID 65283466
4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylsulfonyl)-3-bromoaniline
CID 61104944
2-[1-(4-amino-2-bromophenyl)sulfonylpiperidin-4-yl]oxyethanol
CID 82012317
1-[1-(4-amino-2-bromophenyl)sulfonylpiperidin-4-yl]ethanol
CID 106835153
3-bromo-4-(3,4,5-trimethylpiperazin-1-yl)sulfonylaniline
CID 114542810
2,4-dimethyl-3-(4-prop-2-ynylpiperazin-1-yl)sulfonylaniline
CID 61139574

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(4-prop-2-ynylpiperazin-1-yl)sulfonylaniline?
The IUPAC name of 3-bromo-4-(4-prop-2-ynylpiperazin-1-yl)sulfonylaniline (CID 61138815) is 3-bromo-4-(4-prop-2-ynylpiperazin-1-yl)sulfonylaniline.
What is the SMILES notation for 3-bromo-4-(4-prop-2-ynylpiperazin-1-yl)sulfonylaniline?
The canonical SMILES for 3-bromo-4-(4-prop-2-ynylpiperazin-1-yl)sulfonylaniline is C#CCN1CCN(S(=O)(=O)c2ccc(N)cc2Br)CC1.
What is the InChIKey of 3-bromo-4-(4-prop-2-ynylpiperazin-1-yl)sulfonylaniline?
The InChIKey is NENRFDXAELCVFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3O2S/c1-2-5-16-6-8-17(9-7-16)20(18,19)13-4-3-11(15)10-12(13)14/h1,3-4,10H,5-9,15H2.
What are the key properties of 3-bromo-4-(4-prop-2-ynylpiperazin-1-yl)sulfonylaniline?
3-bromo-4-(4-prop-2-ynylpiperazin-1-yl)sulfonylaniline has a molecular weight of 358.26 g/mol, XLogP of 0.97, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(4-prop-2-ynylpiperazin-1-yl)sulfonylaniline is sourced from PubChem (CID 61138815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).