3-chloro-4-fluoro-5-(4-methylpiperazin-1-yl)sulfonylaniline

C11H15ClFN3O2S — CID 43256943

IUPAC3-chloro-4-fluoro-5-(4-methylpiperazin-1-yl)sulfonylaniline
SMILESCN1CCN(S(=O)(=O)c2cc(N)cc(Cl)c2F)CC1
InChIInChI=1S/C11H15ClFN3O2S/c1-15-2-4-16(5-3-15)19(17,18)10-7-8(14)6-9(12)11(10)13/h6-7H,2-5,14H2,1H3
InChIKeyNCTOXJVNDWIKCC-UHFFFAOYSA-N
MW307.78 g/mol
LogP1.00
Rot. Bonds2

About 3-chloro-4-fluoro-5-(4-methylpiperazin-1-yl)sulfonylaniline

3-chloro-4-fluoro-5-(4-methylpiperazin-1-yl)sulfonylaniline (PubChem CID 43256943) has the molecular formula C11H15ClFN3O2S and a molecular weight of 307.78 g/mol. Its IUPAC name is 3-chloro-4-fluoro-5-(4-methylpiperazin-1-yl)sulfonylaniline.

Molecular Properties

Compound Name3-chloro-4-fluoro-5-(4-methylpiperazin-1-yl)sulfonylaniline
PubChem CID43256943
Molecular FormulaC11H15ClFN3O2S
Molecular Weight307.78 g/mol
Exact Mass307.06
IUPAC Name3-chloro-4-fluoro-5-(4-methylpiperazin-1-yl)sulfonylaniline
SMILESCN1CCN(S(=O)(=O)c2cc(N)cc(Cl)c2F)CC1
InChIInChI=1S/C11H15ClFN3O2S/c1-15-2-4-16(5-3-15)19(17,18)10-7-8(14)6-9(12)11(10)13/h6-7H,2-5,14H2,1H3
InChIKeyNCTOXJVNDWIKCC-UHFFFAOYSA-N
XLogP1.00
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.78
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-fluoro-5-(4-methylpiperazin-1-yl)sulfonylaniline?
The IUPAC name of 3-chloro-4-fluoro-5-(4-methylpiperazin-1-yl)sulfonylaniline (CID 43256943) is 3-chloro-4-fluoro-5-(4-methylpiperazin-1-yl)sulfonylaniline.
What is the SMILES notation for 3-chloro-4-fluoro-5-(4-methylpiperazin-1-yl)sulfonylaniline?
The canonical SMILES for 3-chloro-4-fluoro-5-(4-methylpiperazin-1-yl)sulfonylaniline is CN1CCN(S(=O)(=O)c2cc(N)cc(Cl)c2F)CC1.
What is the InChIKey of 3-chloro-4-fluoro-5-(4-methylpiperazin-1-yl)sulfonylaniline?
The InChIKey is NCTOXJVNDWIKCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClFN3O2S/c1-15-2-4-16(5-3-15)19(17,18)10-7-8(14)6-9(12)11(10)13/h6-7H,2-5,14H2,1H3.
What are the key properties of 3-chloro-4-fluoro-5-(4-methylpiperazin-1-yl)sulfonylaniline?
3-chloro-4-fluoro-5-(4-methylpiperazin-1-yl)sulfonylaniline has a molecular weight of 307.78 g/mol, XLogP of 1.00, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-fluoro-5-(4-methylpiperazin-1-yl)sulfonylaniline is sourced from PubChem (CID 43256943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).