2-bromo-3-chloro-5-(3,3-dimethylpyrrolidin-1-yl)sulfonyl-6-fluoroaniline

C12H15BrClFN2O2S — CID 103077581

IUPAC2-bromo-3-chloro-5-(3,3-dimethylpyrrolidin-1-yl)sulfonyl-6-fluoroaniline
SMILESCC1(C)CCN(S(=O)(=O)c2cc(Cl)c(Br)c(N)c2F)C1
InChIInChI=1S/C12H15BrClFN2O2S/c1-12(2)3-4-17(6-12)20(18,19)8-5-7(14)9(13)11(16)10(8)15/h5H,3-4,6,16H2,1-2H3
InChIKeyRFJGFRUYVLRFMT-UHFFFAOYSA-N
MW385.69 g/mol
LogP3.24
Rot. Bonds2

About 2-bromo-3-chloro-5-(3,3-dimethylpyrrolidin-1-yl)sulfonyl-6-fluoroaniline

2-bromo-3-chloro-5-(3,3-dimethylpyrrolidin-1-yl)sulfonyl-6-fluoroaniline (PubChem CID 103077581) has the molecular formula C12H15BrClFN2O2S and a molecular weight of 385.69 g/mol. Its IUPAC name is 2-bromo-3-chloro-5-(3,3-dimethylpyrrolidin-1-yl)sulfonyl-6-fluoroaniline.

Molecular Properties

Compound Name2-bromo-3-chloro-5-(3,3-dimethylpyrrolidin-1-yl)sulfonyl-6-fluoroaniline
PubChem CID103077581
Molecular FormulaC12H15BrClFN2O2S
Molecular Weight385.69 g/mol
Exact Mass383.97
IUPAC Name2-bromo-3-chloro-5-(3,3-dimethylpyrrolidin-1-yl)sulfonyl-6-fluoroaniline
SMILESCC1(C)CCN(S(=O)(=O)c2cc(Cl)c(Br)c(N)c2F)C1
InChIInChI=1S/C12H15BrClFN2O2S/c1-12(2)3-4-17(6-12)20(18,19)8-5-7(14)9(13)11(16)10(8)15/h5H,3-4,6,16H2,1-2H3
InChIKeyRFJGFRUYVLRFMT-UHFFFAOYSA-N
XLogP3.24
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.69
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2-bromo-3-chloro-5-(4,4-dimethylpiperidin-1-yl)sulfonyl-6-fluoroaniline
CID 103077464
1-(3-amino-4-bromo-5-chloro-2-fluorophenyl)sulfonyl-4-methylpiperidin-4-ol
CID 103077595
2-bromo-3-chloro-5-(2,2-dimethylmorpholin-4-yl)sulfonyl-6-fluoroaniline
CID 103077319
2-bromo-3-chloro-6-fluoro-5-pyrrolidin-1-ylsulfonylaniline
CID 103077139
1-(3-amino-4-bromo-5-chloro-2-fluorophenyl)sulfonylazetidin-3-ol
CID 107212145
4-(3-amino-4-bromo-5-chloro-2-fluorophenyl)sulfonylpiperazin-2-one
CID 103077171
2-bromo-3-chloro-5-(3,3-dimethylmorpholin-4-yl)sulfonyl-6-fluoroaniline
CID 103077399
2-bromo-3-chloro-6-fluoro-5-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]aniline
CID 103077465
2-bromo-5-(3,3-dimethylpiperidin-1-yl)sulfonyl-4-fluoroaniline
CID 116530376
[1-(4-bromo-5-chloro-2-fluorophenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine
CID 120777102
4-chloro-5-(4,4-dimethylazepan-1-yl)sulfonyl-2-fluoroaniline
CID 65283511
3-amino-4-bromo-5-chloro-2-fluoro-N-methyl-N-propan-2-ylbenzenesulfonamide
CID 103077166

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-chloro-5-(3,3-dimethylpyrrolidin-1-yl)sulfonyl-6-fluoroaniline?
The IUPAC name of 2-bromo-3-chloro-5-(3,3-dimethylpyrrolidin-1-yl)sulfonyl-6-fluoroaniline (CID 103077581) is 2-bromo-3-chloro-5-(3,3-dimethylpyrrolidin-1-yl)sulfonyl-6-fluoroaniline.
What is the SMILES notation for 2-bromo-3-chloro-5-(3,3-dimethylpyrrolidin-1-yl)sulfonyl-6-fluoroaniline?
The canonical SMILES for 2-bromo-3-chloro-5-(3,3-dimethylpyrrolidin-1-yl)sulfonyl-6-fluoroaniline is CC1(C)CCN(S(=O)(=O)c2cc(Cl)c(Br)c(N)c2F)C1.
What is the InChIKey of 2-bromo-3-chloro-5-(3,3-dimethylpyrrolidin-1-yl)sulfonyl-6-fluoroaniline?
The InChIKey is RFJGFRUYVLRFMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrClFN2O2S/c1-12(2)3-4-17(6-12)20(18,19)8-5-7(14)9(13)11(16)10(8)15/h5H,3-4,6,16H2,1-2H3.
What are the key properties of 2-bromo-3-chloro-5-(3,3-dimethylpyrrolidin-1-yl)sulfonyl-6-fluoroaniline?
2-bromo-3-chloro-5-(3,3-dimethylpyrrolidin-1-yl)sulfonyl-6-fluoroaniline has a molecular weight of 385.69 g/mol, XLogP of 3.24, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-chloro-5-(3,3-dimethylpyrrolidin-1-yl)sulfonyl-6-fluoroaniline is sourced from PubChem (CID 103077581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).