4-bromo-3-(2-methylpyrrolidin-1-yl)sulfonylaniline

C11H15BrN2O2S — CID 65206811

IUPAC4-bromo-3-(2-methylpyrrolidin-1-yl)sulfonylaniline
SMILESCC1CCCN1S(=O)(=O)c1cc(N)ccc1Br
InChIInChI=1S/C11H15BrN2O2S/c1-8-3-2-6-14(8)17(15,16)11-7-9(13)4-5-10(11)12/h4-5,7-8H,2-3,6,13H2,1H3
InChIKeyDOHKHQZNBARMJE-UHFFFAOYSA-N
MW319.22 g/mol
LogP2.20
Rot. Bonds2

About 4-bromo-3-(2-methylpyrrolidin-1-yl)sulfonylaniline

4-bromo-3-(2-methylpyrrolidin-1-yl)sulfonylaniline (PubChem CID 65206811) has the molecular formula C11H15BrN2O2S and a molecular weight of 319.22 g/mol. Its IUPAC name is 4-bromo-3-(2-methylpyrrolidin-1-yl)sulfonylaniline.

Molecular Properties

Compound Name4-bromo-3-(2-methylpyrrolidin-1-yl)sulfonylaniline
PubChem CID65206811
Molecular FormulaC11H15BrN2O2S
Molecular Weight319.22 g/mol
Exact Mass318.00
IUPAC Name4-bromo-3-(2-methylpyrrolidin-1-yl)sulfonylaniline
SMILESCC1CCCN1S(=O)(=O)c1cc(N)ccc1Br
InChIInChI=1S/C11H15BrN2O2S/c1-8-3-2-6-14(8)17(15,16)11-7-9(13)4-5-10(11)12/h4-5,7-8H,2-3,6,13H2,1H3
InChIKeyDOHKHQZNBARMJE-UHFFFAOYSA-N
XLogP2.20
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.22
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylsulfonyl)-4-bromoaniline
CID 65207194
1-(2,5-dibromophenyl)sulfonyl-2-methylpiperidine
CID 5025166
[(2R)-1-(5-amino-2-bromophenyl)sulfonylpyrrolidin-2-yl]methanol
CID 107212229
4-bromo-3-(2-methylpyrrolidin-1-yl)sulfonylbenzoic acid
CID 54882639
3-(2-methylpyrrolidin-1-yl)sulfonylaniline
CID 60973434
3-[(2S)-2-methylpyrrolidin-1-yl]sulfonylaniline
CID 93391248
4-(2-methylpiperidin-1-yl)sulfonyl-3-nitroaniline
CID 62148619
3-bromo-4-(2-ethylpyrrolidin-1-yl)sulfonylaniline
CID 54882786
2-bromo-5-chloro-3-(2-methylpyrrolidin-1-yl)sulfonylaniline
CID 62955662
N-(4-amino-2-bromophenyl)-2-methylpiperidine-1-sulfonamide
CID 43550872
4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)-3-bromoaniline
CID 65319536
[4-(5-amino-2-bromophenyl)sulfonyl-5-methylmorpholin-2-yl]methanol
CID 81205329

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-(2-methylpyrrolidin-1-yl)sulfonylaniline?
The IUPAC name of 4-bromo-3-(2-methylpyrrolidin-1-yl)sulfonylaniline (CID 65206811) is 4-bromo-3-(2-methylpyrrolidin-1-yl)sulfonylaniline.
What is the SMILES notation for 4-bromo-3-(2-methylpyrrolidin-1-yl)sulfonylaniline?
The canonical SMILES for 4-bromo-3-(2-methylpyrrolidin-1-yl)sulfonylaniline is CC1CCCN1S(=O)(=O)c1cc(N)ccc1Br.
What is the InChIKey of 4-bromo-3-(2-methylpyrrolidin-1-yl)sulfonylaniline?
The InChIKey is DOHKHQZNBARMJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrN2O2S/c1-8-3-2-6-14(8)17(15,16)11-7-9(13)4-5-10(11)12/h4-5,7-8H,2-3,6,13H2,1H3.
What are the key properties of 4-bromo-3-(2-methylpyrrolidin-1-yl)sulfonylaniline?
4-bromo-3-(2-methylpyrrolidin-1-yl)sulfonylaniline has a molecular weight of 319.22 g/mol, XLogP of 2.20, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-(2-methylpyrrolidin-1-yl)sulfonylaniline is sourced from PubChem (CID 65206811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).