4-fluoro-3-methyl-5-pyrrolidin-1-ylsulfonylaniline

C11H15FN2O2S — CID 80646540

IUPAC4-fluoro-3-methyl-5-pyrrolidin-1-ylsulfonylaniline
SMILESCc1cc(N)cc(S(=O)(=O)N2CCCC2)c1F
InChIInChI=1S/C11H15FN2O2S/c1-8-6-9(13)7-10(11(8)12)17(15,16)14-4-2-3-5-14/h6-7H,2-5,13H2,1H3
InChIKeyATMDKNHZQGOCSY-UHFFFAOYSA-N
MW258.32 g/mol
LogP1.50
Rot. Bonds2

About 4-fluoro-3-methyl-5-pyrrolidin-1-ylsulfonylaniline

4-fluoro-3-methyl-5-pyrrolidin-1-ylsulfonylaniline (PubChem CID 80646540) has the molecular formula C11H15FN2O2S and a molecular weight of 258.32 g/mol. Its IUPAC name is 4-fluoro-3-methyl-5-pyrrolidin-1-ylsulfonylaniline.

Molecular Properties

Compound Name4-fluoro-3-methyl-5-pyrrolidin-1-ylsulfonylaniline
PubChem CID80646540
Molecular FormulaC11H15FN2O2S
Molecular Weight258.32 g/mol
Exact Mass258.08
IUPAC Name4-fluoro-3-methyl-5-pyrrolidin-1-ylsulfonylaniline
SMILESCc1cc(N)cc(S(=O)(=O)N2CCCC2)c1F
InChIInChI=1S/C11H15FN2O2S/c1-8-6-9(13)7-10(11(8)12)17(15,16)14-4-2-3-5-14/h6-7H,2-5,13H2,1H3
InChIKeyATMDKNHZQGOCSY-UHFFFAOYSA-N
XLogP1.50
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 51.50
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

3-(2,2-dimethylmorpholin-4-yl)sulfonyl-4-fluoro-5-methylaniline
CID 80645839
3-(2-ethylpiperidin-1-yl)sulfonyl-4-fluoro-5-methylaniline
CID 80646546
1-(5-amino-2-fluoro-3-methylphenyl)sulfonyl-3-cyclopropylazetidin-3-ol
CID 107212589
1-(5-amino-2-fluoro-3-methylphenyl)sulfonyl-N,N,4-trimethylpyrrolidin-3-amine
CID 81451642
3,4-dimethyl-5-(1,4-thiazepan-4-ylsulfonyl)aniline
CID 61419116
5-amino-2-fluoro-N,3-dimethyl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 80640978
3,4-difluoro-5-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]aniline
CID 114407733
3-chloro-4-fluoro-5-(1,4-oxazepan-4-ylsulfonyl)aniline
CID 62986370
2-bromo-3-chloro-6-fluoro-5-pyrrolidin-1-ylsulfonylaniline
CID 103077139
1-(5-amino-2,3-dimethylphenyl)sulfonylpiperidine-4-carboxamide
CID 29050686
2-fluoro-3-methyl-5-pyrrolidin-1-ylsulfonylbenzoic acid
CID 81434428
3-chloro-4-fluoro-5-(4-propan-2-ylpiperidin-1-yl)sulfonylaniline
CID 103505020

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-methyl-5-pyrrolidin-1-ylsulfonylaniline?
The IUPAC name of 4-fluoro-3-methyl-5-pyrrolidin-1-ylsulfonylaniline (CID 80646540) is 4-fluoro-3-methyl-5-pyrrolidin-1-ylsulfonylaniline.
What is the SMILES notation for 4-fluoro-3-methyl-5-pyrrolidin-1-ylsulfonylaniline?
The canonical SMILES for 4-fluoro-3-methyl-5-pyrrolidin-1-ylsulfonylaniline is Cc1cc(N)cc(S(=O)(=O)N2CCCC2)c1F.
What is the InChIKey of 4-fluoro-3-methyl-5-pyrrolidin-1-ylsulfonylaniline?
The InChIKey is ATMDKNHZQGOCSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15FN2O2S/c1-8-6-9(13)7-10(11(8)12)17(15,16)14-4-2-3-5-14/h6-7H,2-5,13H2,1H3.
What are the key properties of 4-fluoro-3-methyl-5-pyrrolidin-1-ylsulfonylaniline?
4-fluoro-3-methyl-5-pyrrolidin-1-ylsulfonylaniline has a molecular weight of 258.32 g/mol, XLogP of 1.50, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-methyl-5-pyrrolidin-1-ylsulfonylaniline is sourced from PubChem (CID 80646540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).