4-chloro-2-fluoro-5-(2-methylpiperidin-1-yl)sulfonylaniline

C12H16ClFN2O2S — CID 61113392

IUPAC4-chloro-2-fluoro-5-(2-methylpiperidin-1-yl)sulfonylaniline
SMILESCC1CCCCN1S(=O)(=O)c1cc(N)c(F)cc1Cl
InChIInChI=1S/C12H16ClFN2O2S/c1-8-4-2-3-5-16(8)19(17,18)12-7-11(15)10(14)6-9(12)13/h6-8H,2-5,15H2,1H3
InChIKeyUPARJZXZLMUTTA-UHFFFAOYSA-N
MW306.79 g/mol
LogP2.62
Rot. Bonds2

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

4-chloro-2-fluoro-5-(2-methylpiperidin-1-yl)sulfonylaniline (PubChem CID 61113392) has the molecular formula C12H16ClFN2O2S and a molecular weight of 306.79 g/mol. Its IUPAC name is 4-chloro-2-fluoro-5-(2-methylpiperidin-1-yl)sulfonylaniline.

Molecular Properties

Compound Name4-chloro-2-fluoro-5-(2-methylpiperidin-1-yl)sulfonylaniline
PubChem CID61113392
Molecular FormulaC12H16ClFN2O2S
Molecular Weight306.79 g/mol
Exact Mass306.06
IUPAC Name4-chloro-2-fluoro-5-(2-methylpiperidin-1-yl)sulfonylaniline
SMILESCC1CCCCN1S(=O)(=O)c1cc(N)c(F)cc1Cl
InChIInChI=1S/C12H16ClFN2O2S/c1-8-4-2-3-5-16(8)19(17,18)12-7-11(15)10(14)6-9(12)13/h6-8H,2-5,15H2,1H3
InChIKeyUPARJZXZLMUTTA-UHFFFAOYSA-N
XLogP2.62
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.79
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[1-(5-amino-2-chloro-4-fluorophenyl)sulfonylpiperidin-2-yl]methanol
CID 61112099
4-chloro-2-fluoro-5-[(3R)-3-methylmorpholin-4-yl]sulfonylaniline
CID 106773826
4-chloro-2-fluoro-5-pyrrolidin-1-ylsulfonylaniline
CID 61112827
2-fluoro-5-(2-methylpiperidin-1-yl)sulfonylaniline
CID 43107737
2-bromo-5-chloro-3-(2-methylpiperidin-1-yl)sulfonylaniline
CID 55152333
1-(5-amino-2-chloro-4-fluorophenyl)sulfonyl-N,N-dimethylpiperidin-4-amine
CID 61110983
2-fluoro-5-(2-methylpyrrolidin-1-yl)sulfonylaniline
CID 54882062
4-chloro-5-(4,4-dimethylazepan-1-yl)sulfonyl-2-fluoroaniline
CID 65283511
4-chloro-2-fluoro-5-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]aniline
CID 62988467
4-chloro-2-fluoro-5-(oxazinan-2-ylsulfonyl)aniline
CID 113375351
4-chloro-2-fluoro-5-[4-(methoxymethyl)piperidin-1-yl]sulfonylaniline
CID 63973442
1-[1-(5-amino-2-chloro-4-fluorophenyl)sulfonylpiperidin-4-yl]ethanol
CID 106835212

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-fluoro-5-(2-methylpiperidin-1-yl)sulfonylaniline?
The IUPAC name of 4-chloro-2-fluoro-5-(2-methylpiperidin-1-yl)sulfonylaniline (CID 61113392) is 4-chloro-2-fluoro-5-(2-methylpiperidin-1-yl)sulfonylaniline.
What is the SMILES notation for 4-chloro-2-fluoro-5-(2-methylpiperidin-1-yl)sulfonylaniline?
The canonical SMILES for 4-chloro-2-fluoro-5-(2-methylpiperidin-1-yl)sulfonylaniline is CC1CCCCN1S(=O)(=O)c1cc(N)c(F)cc1Cl.
What is the InChIKey of 4-chloro-2-fluoro-5-(2-methylpiperidin-1-yl)sulfonylaniline?
The InChIKey is UPARJZXZLMUTTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClFN2O2S/c1-8-4-2-3-5-16(8)19(17,18)12-7-11(15)10(14)6-9(12)13/h6-8H,2-5,15H2,1H3.
What are the key properties of 4-chloro-2-fluoro-5-(2-methylpiperidin-1-yl)sulfonylaniline?
4-chloro-2-fluoro-5-(2-methylpiperidin-1-yl)sulfonylaniline has a molecular weight of 306.79 g/mol, XLogP of 2.62, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-fluoro-5-(2-methylpiperidin-1-yl)sulfonylaniline is sourced from PubChem (CID 61113392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).