1-(5-amino-2-fluoro-3-methylphenyl)sulfonyl-N,N,4-trimethylpyrrolidin-3-amine

C14H22FN3O2S — CID 81451642

IUPAC1-(5-amino-2-fluoro-3-methylphenyl)sulfonyl-N,N,4-trimethylpyrrolidin-3-amine
SMILESCc1cc(N)cc(S(=O)(=O)N2CC(C)C(N(C)C)C2)c1F
InChIInChI=1S/C14H22FN3O2S/c1-9-5-11(16)6-13(14(9)15)21(19,20)18-7-10(2)12(8-18)17(3)4/h5-6,10,12H,7-8,16H2,1-4H3
InChIKeyURDACPSXRMZNQW-UHFFFAOYSA-N
MW315.41 g/mol
LogP1.29
Rot. Bonds3

About 1-(5-amino-2-fluoro-3-methylphenyl)sulfonyl-N,N,4-trimethylpyrrolidin-3-amine

1-(5-amino-2-fluoro-3-methylphenyl)sulfonyl-N,N,4-trimethylpyrrolidin-3-amine (PubChem CID 81451642) has the molecular formula C14H22FN3O2S and a molecular weight of 315.41 g/mol. Its IUPAC name is 1-(5-amino-2-fluoro-3-methylphenyl)sulfonyl-N,N,4-trimethylpyrrolidin-3-amine.

Molecular Properties

Compound Name1-(5-amino-2-fluoro-3-methylphenyl)sulfonyl-N,N,4-trimethylpyrrolidin-3-amine
PubChem CID81451642
Molecular FormulaC14H22FN3O2S
Molecular Weight315.41 g/mol
Exact Mass315.14
IUPAC Name1-(5-amino-2-fluoro-3-methylphenyl)sulfonyl-N,N,4-trimethylpyrrolidin-3-amine
SMILESCc1cc(N)cc(S(=O)(=O)N2CC(C)C(N(C)C)C2)c1F
InChIInChI=1S/C14H22FN3O2S/c1-9-5-11(16)6-13(14(9)15)21(19,20)18-7-10(2)12(8-18)17(3)4/h5-6,10,12H,7-8,16H2,1-4H3
InChIKeyURDACPSXRMZNQW-UHFFFAOYSA-N
XLogP1.29
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.41
LogP ≤ 51.29
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 1-(5-amino-2-fluoro-3-methylphenyl)sulfonyl-N,N,4-trimethylpyrrolidin-3-amine?
The IUPAC name of 1-(5-amino-2-fluoro-3-methylphenyl)sulfonyl-N,N,4-trimethylpyrrolidin-3-amine (CID 81451642) is 1-(5-amino-2-fluoro-3-methylphenyl)sulfonyl-N,N,4-trimethylpyrrolidin-3-amine.
What is the SMILES notation for 1-(5-amino-2-fluoro-3-methylphenyl)sulfonyl-N,N,4-trimethylpyrrolidin-3-amine?
The canonical SMILES for 1-(5-amino-2-fluoro-3-methylphenyl)sulfonyl-N,N,4-trimethylpyrrolidin-3-amine is Cc1cc(N)cc(S(=O)(=O)N2CC(C)C(N(C)C)C2)c1F.
What is the InChIKey of 1-(5-amino-2-fluoro-3-methylphenyl)sulfonyl-N,N,4-trimethylpyrrolidin-3-amine?
The InChIKey is URDACPSXRMZNQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22FN3O2S/c1-9-5-11(16)6-13(14(9)15)21(19,20)18-7-10(2)12(8-18)17(3)4/h5-6,10,12H,7-8,16H2,1-4H3.
What are the key properties of 1-(5-amino-2-fluoro-3-methylphenyl)sulfonyl-N,N,4-trimethylpyrrolidin-3-amine?
1-(5-amino-2-fluoro-3-methylphenyl)sulfonyl-N,N,4-trimethylpyrrolidin-3-amine has a molecular weight of 315.41 g/mol, XLogP of 1.29, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-amino-2-fluoro-3-methylphenyl)sulfonyl-N,N,4-trimethylpyrrolidin-3-amine is sourced from PubChem (CID 81451642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).