4-chloro-2-fluoro-5-(4-prop-2-ynylpiperazin-1-yl)sulfonylaniline

C13H15ClFN3O2S — CID 61140332

IUPAC4-chloro-2-fluoro-5-(4-prop-2-ynylpiperazin-1-yl)sulfonylaniline
SMILESC#CCN1CCN(S(=O)(=O)c2cc(N)c(F)cc2Cl)CC1
InChIInChI=1S/C13H15ClFN3O2S/c1-2-3-17-4-6-18(7-5-17)21(19,20)13-9-12(16)11(15)8-10(13)14/h1,8-9H,3-7,16H2
InChIKeyVIXQHLMAGQFSGO-UHFFFAOYSA-N
MW331.80 g/mol
LogP1.00
Rot. Bonds3

About 4-chloro-2-fluoro-5-(4-prop-2-ynylpiperazin-1-yl)sulfonylaniline

4-chloro-2-fluoro-5-(4-prop-2-ynylpiperazin-1-yl)sulfonylaniline (PubChem CID 61140332) has the molecular formula C13H15ClFN3O2S and a molecular weight of 331.80 g/mol. Its IUPAC name is 4-chloro-2-fluoro-5-(4-prop-2-ynylpiperazin-1-yl)sulfonylaniline.

Molecular Properties

Compound Name4-chloro-2-fluoro-5-(4-prop-2-ynylpiperazin-1-yl)sulfonylaniline
PubChem CID61140332
Molecular FormulaC13H15ClFN3O2S
Molecular Weight331.80 g/mol
Exact Mass331.06
IUPAC Name4-chloro-2-fluoro-5-(4-prop-2-ynylpiperazin-1-yl)sulfonylaniline
SMILESC#CCN1CCN(S(=O)(=O)c2cc(N)c(F)cc2Cl)CC1
InChIInChI=1S/C13H15ClFN3O2S/c1-2-3-17-4-6-18(7-5-17)21(19,20)13-9-12(16)11(15)8-10(13)14/h1,8-9H,3-7,16H2
InChIKeyVIXQHLMAGQFSGO-UHFFFAOYSA-N
XLogP1.00
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.80
LogP ≤ 51.00
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

4-chloro-2-fluoro-5-pyrrolidin-1-ylsulfonylaniline
CID 61112827
2,6-difluoro-3-(4-prop-2-ynylpiperazin-1-yl)sulfonylaniline
CID 107343317
4-chloro-2-fluoro-5-(1,4-thiazepan-4-ylsulfonyl)aniline
CID 61419326
1-(5-amino-2-chloro-4-fluorophenyl)sulfonyl-N,N-dimethylpiperidin-4-amine
CID 61110983
4-chloro-2-fluoro-5-[4-(methoxymethyl)piperidin-1-yl]sulfonylaniline
CID 63973442
3-bromo-4-(4-prop-2-ynylpiperazin-1-yl)sulfonylaniline
CID 61138815
4-chloro-5-(4,4-dimethylazepan-1-yl)sulfonyl-2-fluoroaniline
CID 65283511
2-chloro-5-(4-prop-2-ynylpiperazin-1-yl)sulfonylpyrimidine
CID 61046652
4-chloro-2-fluoro-5-(oxazinan-2-ylsulfonyl)aniline
CID 113375351
1-[1-(5-amino-2-chloro-4-fluorophenyl)sulfonylpiperidin-4-yl]ethanol
CID 106835212
4-chloro-2-fluoro-5-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]aniline
CID 114407954
[1-(5-amino-2-chloro-4-fluorophenyl)sulfonylpiperidin-2-yl]methanol
CID 61112099

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-fluoro-5-(4-prop-2-ynylpiperazin-1-yl)sulfonylaniline?
The IUPAC name of 4-chloro-2-fluoro-5-(4-prop-2-ynylpiperazin-1-yl)sulfonylaniline (CID 61140332) is 4-chloro-2-fluoro-5-(4-prop-2-ynylpiperazin-1-yl)sulfonylaniline.
What is the SMILES notation for 4-chloro-2-fluoro-5-(4-prop-2-ynylpiperazin-1-yl)sulfonylaniline?
The canonical SMILES for 4-chloro-2-fluoro-5-(4-prop-2-ynylpiperazin-1-yl)sulfonylaniline is C#CCN1CCN(S(=O)(=O)c2cc(N)c(F)cc2Cl)CC1.
What is the InChIKey of 4-chloro-2-fluoro-5-(4-prop-2-ynylpiperazin-1-yl)sulfonylaniline?
The InChIKey is VIXQHLMAGQFSGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClFN3O2S/c1-2-3-17-4-6-18(7-5-17)21(19,20)13-9-12(16)11(15)8-10(13)14/h1,8-9H,3-7,16H2.
What are the key properties of 4-chloro-2-fluoro-5-(4-prop-2-ynylpiperazin-1-yl)sulfonylaniline?
4-chloro-2-fluoro-5-(4-prop-2-ynylpiperazin-1-yl)sulfonylaniline has a molecular weight of 331.80 g/mol, XLogP of 1.00, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-fluoro-5-(4-prop-2-ynylpiperazin-1-yl)sulfonylaniline is sourced from PubChem (CID 61140332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).