4-chloro-2-fluoro-5-pyrrolidin-1-ylsulfonylaniline

C10H12ClFN2O2S — CID 61112827

IUPAC4-chloro-2-fluoro-5-pyrrolidin-1-ylsulfonylaniline
SMILESNc1cc(S(=O)(=O)N2CCCC2)c(Cl)cc1F
InChIInChI=1S/C10H12ClFN2O2S/c11-7-5-8(12)9(13)6-10(7)17(15,16)14-3-1-2-4-14/h5-6H,1-4,13H2
InChIKeyJJQJFOGLKYAARG-UHFFFAOYSA-N
MW278.74 g/mol
LogP1.85
Rot. Bonds2

About 4-chloro-2-fluoro-5-pyrrolidin-1-ylsulfonylaniline

4-chloro-2-fluoro-5-pyrrolidin-1-ylsulfonylaniline (PubChem CID 61112827) has the molecular formula C10H12ClFN2O2S and a molecular weight of 278.74 g/mol. Its IUPAC name is 4-chloro-2-fluoro-5-pyrrolidin-1-ylsulfonylaniline.

Molecular Properties

Compound Name4-chloro-2-fluoro-5-pyrrolidin-1-ylsulfonylaniline
PubChem CID61112827
Molecular FormulaC10H12ClFN2O2S
Molecular Weight278.74 g/mol
Exact Mass278.03
IUPAC Name4-chloro-2-fluoro-5-pyrrolidin-1-ylsulfonylaniline
SMILESNc1cc(S(=O)(=O)N2CCCC2)c(Cl)cc1F
InChIInChI=1S/C10H12ClFN2O2S/c11-7-5-8(12)9(13)6-10(7)17(15,16)14-3-1-2-4-14/h5-6H,1-4,13H2
InChIKeyJJQJFOGLKYAARG-UHFFFAOYSA-N
XLogP1.85
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.74
LogP ≤ 51.85
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

4-chloro-2-fluoro-5-(1,4-thiazepan-4-ylsulfonyl)aniline
CID 61419326
4-chloro-5-(4,4-dimethylazepan-1-yl)sulfonyl-2-fluoroaniline
CID 65283511
4-chloro-2-fluoro-5-(4-prop-2-ynylpiperazin-1-yl)sulfonylaniline
CID 61140332
4-chloro-2-fluoro-5-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]aniline
CID 62988467
1-(5-amino-2-chloro-4-fluorophenyl)sulfonyl-N,N-dimethylpiperidin-4-amine
CID 61110983
4-chloro-2-fluoro-5-(oxazinan-2-ylsulfonyl)aniline
CID 113375351
4-chloro-2-fluoro-5-(2-methylpiperidin-1-yl)sulfonylaniline
CID 61113392
1-[1-(5-amino-2-chloro-4-fluorophenyl)sulfonylpiperidin-4-yl]ethanol
CID 106835212
4-chloro-2-fluoro-5-[4-(methoxymethyl)piperidin-1-yl]sulfonylaniline
CID 63973442
[1-(5-amino-2-chloro-4-fluorophenyl)sulfonylpiperidin-2-yl]methanol
CID 61112099
4-chloro-5-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)-2-fluoroaniline
CID 61112259
2-bromo-4-fluoro-5-piperidin-1-ylsulfonylaniline
CID 116529299

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-fluoro-5-pyrrolidin-1-ylsulfonylaniline?
The IUPAC name of 4-chloro-2-fluoro-5-pyrrolidin-1-ylsulfonylaniline (CID 61112827) is 4-chloro-2-fluoro-5-pyrrolidin-1-ylsulfonylaniline.
What is the SMILES notation for 4-chloro-2-fluoro-5-pyrrolidin-1-ylsulfonylaniline?
The canonical SMILES for 4-chloro-2-fluoro-5-pyrrolidin-1-ylsulfonylaniline is Nc1cc(S(=O)(=O)N2CCCC2)c(Cl)cc1F.
What is the InChIKey of 4-chloro-2-fluoro-5-pyrrolidin-1-ylsulfonylaniline?
The InChIKey is JJQJFOGLKYAARG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClFN2O2S/c11-7-5-8(12)9(13)6-10(7)17(15,16)14-3-1-2-4-14/h5-6H,1-4,13H2.
What are the key properties of 4-chloro-2-fluoro-5-pyrrolidin-1-ylsulfonylaniline?
4-chloro-2-fluoro-5-pyrrolidin-1-ylsulfonylaniline has a molecular weight of 278.74 g/mol, XLogP of 1.85, 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-pyrrolidin-1-ylsulfonylaniline is sourced from PubChem (CID 61112827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).