4-bromo-2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]sulfonylaniline

C13H20BrN3O2S — CID 62886965

IUPAC4-bromo-2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]sulfonylaniline
SMILESCN(C)CC1CCCN1S(=O)(=O)c1cc(Br)ccc1N
InChIInChI=1S/C13H20BrN3O2S/c1-16(2)9-11-4-3-7-17(11)20(18,19)13-8-10(14)5-6-12(13)15/h5-6,8,11H,3-4,7,9,15H2,1-2H3
InChIKeyWXHDQQQNJJCLTI-UHFFFAOYSA-N
MW362.29 g/mol
LogP1.75
Rot. Bonds4

About 4-bromo-2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]sulfonylaniline

4-bromo-2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]sulfonylaniline (PubChem CID 62886965) has the molecular formula C13H20BrN3O2S and a molecular weight of 362.29 g/mol. Its IUPAC name is 4-bromo-2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]sulfonylaniline.

Molecular Properties

Compound Name4-bromo-2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]sulfonylaniline
PubChem CID62886965
Molecular FormulaC13H20BrN3O2S
Molecular Weight362.29 g/mol
Exact Mass361.05
IUPAC Name4-bromo-2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]sulfonylaniline
SMILESCN(C)CC1CCCN1S(=O)(=O)c1cc(Br)ccc1N
InChIInChI=1S/C13H20BrN3O2S/c1-16(2)9-11-4-3-7-17(11)20(18,19)13-8-10(14)5-6-12(13)15/h5-6,8,11H,3-4,7,9,15H2,1-2H3
InChIKeyWXHDQQQNJJCLTI-UHFFFAOYSA-N
XLogP1.75
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.29
LogP ≤ 51.75
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-bromo-2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]sulfonyl-5-fluoroaniline
CID 106491736
2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]sulfonyl-5-methylaniline
CID 62885554
4-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]sulfonyl-3-fluoroaniline
CID 62885550
2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylsulfonyl)-4-bromoaniline
CID 60986335
[(2R)-1-(2-amino-4-bromophenyl)sulfonylpyrrolidin-2-yl]methanol
CID 107212246
5-bromo-3-(2-ethylpyrrolidin-1-yl)sulfonyl-2-methylaniline
CID 114379047
2-amino-4-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]sulfonylphenol
CID 62885207
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
1-[1-[4-(aminomethyl)-2-fluorophenyl]sulfonylpyrrolidin-2-yl]-N,N-dimethylmethanamine
CID 79179850
5-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]sulfonyl-2-methoxyaniline
CID 62886601
1-(2-amino-5-bromophenyl)sulfonyl-N,N-dimethylpiperidin-4-amine
CID 60986320

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]sulfonylaniline?
The IUPAC name of 4-bromo-2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]sulfonylaniline (CID 62886965) is 4-bromo-2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]sulfonylaniline.
What is the SMILES notation for 4-bromo-2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]sulfonylaniline?
The canonical SMILES for 4-bromo-2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]sulfonylaniline is CN(C)CC1CCCN1S(=O)(=O)c1cc(Br)ccc1N.
What is the InChIKey of 4-bromo-2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]sulfonylaniline?
The InChIKey is WXHDQQQNJJCLTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrN3O2S/c1-16(2)9-11-4-3-7-17(11)20(18,19)13-8-10(14)5-6-12(13)15/h5-6,8,11H,3-4,7,9,15H2,1-2H3.
What are the key properties of 4-bromo-2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]sulfonylaniline?
4-bromo-2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]sulfonylaniline has a molecular weight of 362.29 g/mol, XLogP of 1.75, 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]sulfonylaniline is sourced from PubChem (CID 62886965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).