2-bromo-5-(3-pyrrolidin-1-ylpyrrolidin-1-yl)sulfonylaniline

C14H20BrN3O2S — CID 115329305

IUPAC2-bromo-5-(3-pyrrolidin-1-ylpyrrolidin-1-yl)sulfonylaniline
SMILESNc1cc(S(=O)(=O)N2CCC(N3CCCC3)C2)ccc1Br
InChIInChI=1S/C14H20BrN3O2S/c15-13-4-3-12(9-14(13)16)21(19,20)18-8-5-11(10-18)17-6-1-2-7-17/h3-4,9,11H,1-2,5-8,10,16H2
InChIKeyWRLHHXRVBGHYKE-UHFFFAOYSA-N
MW374.30 g/mol
LogP1.89
Rot. Bonds3

About 2-bromo-5-(3-pyrrolidin-1-ylpyrrolidin-1-yl)sulfonylaniline

2-bromo-5-(3-pyrrolidin-1-ylpyrrolidin-1-yl)sulfonylaniline (PubChem CID 115329305) has the molecular formula C14H20BrN3O2S and a molecular weight of 374.30 g/mol. Its IUPAC name is 2-bromo-5-(3-pyrrolidin-1-ylpyrrolidin-1-yl)sulfonylaniline.

Molecular Properties

Compound Name2-bromo-5-(3-pyrrolidin-1-ylpyrrolidin-1-yl)sulfonylaniline
PubChem CID115329305
Molecular FormulaC14H20BrN3O2S
Molecular Weight374.30 g/mol
Exact Mass373.05
IUPAC Name2-bromo-5-(3-pyrrolidin-1-ylpyrrolidin-1-yl)sulfonylaniline
SMILESNc1cc(S(=O)(=O)N2CCC(N3CCCC3)C2)ccc1Br
InChIInChI=1S/C14H20BrN3O2S/c15-13-4-3-12(9-14(13)16)21(19,20)18-8-5-11(10-18)17-6-1-2-7-17/h3-4,9,11H,1-2,5-8,10,16H2
InChIKeyWRLHHXRVBGHYKE-UHFFFAOYSA-N
XLogP1.89
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.30
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

1-(4-bromo-3-fluorophenyl)sulfonyl-3-pyrrolidin-1-ylpyrrolidine
CID 103697553
2-chloro-4-(3-pyrrolidin-1-ylpyrrolidin-1-yl)sulfonylaniline
CID 115330068
(3S)-1-(3-amino-4-bromophenyl)sulfonylpiperidin-3-ol
CID 107213789
2-(3-amino-4-bromophenyl)sulfonyl-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 82856631
1-[1-(4-fluorophenyl)sulfonylpyrrolidin-3-yl]piperidine
CID 63169006
2-bromo-5-(4-methoxypiperidin-1-yl)sulfonylaniline
CID 115328758
4-(3-amino-4-bromophenyl)sulfonylpiperazine-1-sulfonamide
CID 115329028
5-(3-pyrrolidin-1-ylpyrrolidin-1-yl)sulfonyl-1H-pyridin-2-one
CID 63174821
3-bromo-5-(3-piperidin-1-ylpyrrolidin-1-yl)sulfonylpyridine
CID 63175235
1-(3-amino-4-bromophenyl)sulfonyl-3-methylazetidin-3-ol
CID 107212691
2-bromo-5-(3,4,5-trimethylpiperazin-1-yl)sulfonylaniline
CID 114542754
2-chloro-4-(3-piperidin-1-ylpyrrolidin-1-yl)sulfonylpyridine
CID 63169095

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-(3-pyrrolidin-1-ylpyrrolidin-1-yl)sulfonylaniline?
The IUPAC name of 2-bromo-5-(3-pyrrolidin-1-ylpyrrolidin-1-yl)sulfonylaniline (CID 115329305) is 2-bromo-5-(3-pyrrolidin-1-ylpyrrolidin-1-yl)sulfonylaniline.
What is the SMILES notation for 2-bromo-5-(3-pyrrolidin-1-ylpyrrolidin-1-yl)sulfonylaniline?
The canonical SMILES for 2-bromo-5-(3-pyrrolidin-1-ylpyrrolidin-1-yl)sulfonylaniline is Nc1cc(S(=O)(=O)N2CCC(N3CCCC3)C2)ccc1Br.
What is the InChIKey of 2-bromo-5-(3-pyrrolidin-1-ylpyrrolidin-1-yl)sulfonylaniline?
The InChIKey is WRLHHXRVBGHYKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrN3O2S/c15-13-4-3-12(9-14(13)16)21(19,20)18-8-5-11(10-18)17-6-1-2-7-17/h3-4,9,11H,1-2,5-8,10,16H2.
What are the key properties of 2-bromo-5-(3-pyrrolidin-1-ylpyrrolidin-1-yl)sulfonylaniline?
2-bromo-5-(3-pyrrolidin-1-ylpyrrolidin-1-yl)sulfonylaniline has a molecular weight of 374.30 g/mol, XLogP of 1.89, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-(3-pyrrolidin-1-ylpyrrolidin-1-yl)sulfonylaniline is sourced from PubChem (CID 115329305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).