4-bromo-2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]sulfonyl-5-fluoroaniline

C13H19BrFN3O2S — CID 106491736

IUPAC4-bromo-2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]sulfonyl-5-fluoroaniline
SMILESCN(C)CC1CCCN1S(=O)(=O)c1cc(Br)c(F)cc1N
InChIInChI=1S/C13H19BrFN3O2S/c1-17(2)8-9-4-3-5-18(9)21(19,20)13-6-10(14)11(15)7-12(13)16/h6-7,9H,3-5,8,16H2,1-2H3
InChIKeyRANSRHFIWOSUSN-UHFFFAOYSA-N
MW380.28 g/mol
LogP1.89
Rot. Bonds4

About 4-bromo-2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]sulfonyl-5-fluoroaniline

4-bromo-2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]sulfonyl-5-fluoroaniline (PubChem CID 106491736) has the molecular formula C13H19BrFN3O2S and a molecular weight of 380.28 g/mol. Its IUPAC name is 4-bromo-2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]sulfonyl-5-fluoroaniline.

Molecular Properties

Compound Name4-bromo-2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]sulfonyl-5-fluoroaniline
PubChem CID106491736
Molecular FormulaC13H19BrFN3O2S
Molecular Weight380.28 g/mol
Exact Mass379.04
IUPAC Name4-bromo-2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]sulfonyl-5-fluoroaniline
SMILESCN(C)CC1CCCN1S(=O)(=O)c1cc(Br)c(F)cc1N
InChIInChI=1S/C13H19BrFN3O2S/c1-17(2)8-9-4-3-5-18(9)21(19,20)13-6-10(14)11(15)7-12(13)16/h6-7,9H,3-5,8,16H2,1-2H3
InChIKeyRANSRHFIWOSUSN-UHFFFAOYSA-N
XLogP1.89
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.28
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]sulfonyl-3-fluoroaniline
CID 62885550
4-bromo-2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]sulfonylaniline
CID 62886965
1-[1-(4-bromo-3-fluorophenyl)sulfonylpyrrolidin-2-yl]-N,N-dimethylmethanamine
CID 103821543
2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]sulfonyl-5-methylaniline
CID 62885554
5-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]sulfonyl-3-fluoro-2-methylaniline
CID 116791826
1-[1-[4-(aminomethyl)-2-fluorophenyl]sulfonylpyrrolidin-2-yl]-N,N-dimethylmethanamine
CID 79179850
[1-(5-bromo-2,4-difluorophenyl)sulfonylpiperidin-2-yl]methanamine
CID 119969412
1-(2-amino-5-bromo-4-fluorophenyl)sulfonyl-N,N-dimethylpiperidin-4-amine
CID 106491455
3-chloro-5-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]sulfonyl-2-methylaniline
CID 62886779
1-[1-[(5-bromo-3-pyridinyl)sulfonyl]pyrrolidin-2-yl]-N,N-dimethylmethanamine
CID 62889438
4-bromo-2-(2,5-dimethylpiperidin-1-yl)sulfonyl-5-fluoroaniline
CID 106491880
2-amino-4-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]sulfonylphenol
CID 62885207

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]sulfonyl-5-fluoroaniline?
The IUPAC name of 4-bromo-2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]sulfonyl-5-fluoroaniline (CID 106491736) is 4-bromo-2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]sulfonyl-5-fluoroaniline.
What is the SMILES notation for 4-bromo-2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]sulfonyl-5-fluoroaniline?
The canonical SMILES for 4-bromo-2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]sulfonyl-5-fluoroaniline is CN(C)CC1CCCN1S(=O)(=O)c1cc(Br)c(F)cc1N.
What is the InChIKey of 4-bromo-2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]sulfonyl-5-fluoroaniline?
The InChIKey is RANSRHFIWOSUSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrFN3O2S/c1-17(2)8-9-4-3-5-18(9)21(19,20)13-6-10(14)11(15)7-12(13)16/h6-7,9H,3-5,8,16H2,1-2H3.
What are the key properties of 4-bromo-2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]sulfonyl-5-fluoroaniline?
4-bromo-2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]sulfonyl-5-fluoroaniline has a molecular weight of 380.28 g/mol, XLogP of 1.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]sulfonyl-5-fluoroaniline is sourced from PubChem (CID 106491736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).