4-bromo-1-chloro-7-[(2S)-2-methylpyrrolidin-1-yl]sulfonylisoquinoline

C14H14BrClN2O2S — CID 54067483

IUPAC4-bromo-1-chloro-7-[(2S)-2-methylpyrrolidin-1-yl]sulfonylisoquinoline
SMILESC[C@H]1CCCN1S(=O)(=O)c1ccc2c(Br)cnc(Cl)c2c1
InChIInChI=1S/C14H14BrClN2O2S/c1-9-3-2-6-18(9)21(19,20)10-4-5-11-12(7-10)14(16)17-8-13(11)15/h4-5,7-9H,2-3,6H2,1H3/t9-/m0/s1
InChIKeyMEAOQQFJDRIXBJ-VIFPVBQESA-N
MW389.70 g/mol
LogP3.82
Rot. Bonds2

About 4-bromo-1-chloro-7-[(2S)-2-methylpyrrolidin-1-yl]sulfonylisoquinoline

4-bromo-1-chloro-7-[(2S)-2-methylpyrrolidin-1-yl]sulfonylisoquinoline (PubChem CID 54067483) has the molecular formula C14H14BrClN2O2S and a molecular weight of 389.70 g/mol. Its IUPAC name is 4-bromo-1-chloro-7-[(2S)-2-methylpyrrolidin-1-yl]sulfonylisoquinoline.

Molecular Properties

Compound Name4-bromo-1-chloro-7-[(2S)-2-methylpyrrolidin-1-yl]sulfonylisoquinoline
PubChem CID54067483
Molecular FormulaC14H14BrClN2O2S
Molecular Weight389.70 g/mol
Exact Mass387.96
IUPAC Name4-bromo-1-chloro-7-[(2S)-2-methylpyrrolidin-1-yl]sulfonylisoquinoline
SMILESC[C@H]1CCCN1S(=O)(=O)c1ccc2c(Br)cnc(Cl)c2c1
InChIInChI=1S/C14H14BrClN2O2S/c1-9-3-2-6-18(9)21(19,20)10-4-5-11-12(7-10)14(16)17-8-13(11)15/h4-5,7-9H,2-3,6H2,1H3/t9-/m0/s1
InChIKeyMEAOQQFJDRIXBJ-VIFPVBQESA-N
XLogP3.82
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.70
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

1-(3-bromo-4-chlorophenyl)sulfonyl-2-methylazepane
CID 106612325
2-chloro-5-(2-methylpyrrolidin-1-yl)sulfonylpyrimidine
CID 60974393
tert-butyl (2S)-1-(1,4-dichloroisoquinolin-7-yl)sulfonylpyrrolidine-2-carboxylate
CID 16658180
1-(4-bromo-3-fluorophenyl)sulfonyl-2-methylazepane
CID 113242607
(2S)-1-(4-chlorophenyl)sulfonyl-2-methylpiperidine
CID 668791
(2S)-1-(4-bromo-3-methoxyphenyl)sulfonyl-2-methylpiperidine
CID 2239887
2-methyl-5-(2-methylpyrrolidin-1-yl)sulfonylaniline
CID 54881931
3-chloro-N-methyl-5-(2-methylpyrrolidin-1-yl)sulfonylpyridin-2-amine
CID 64608492
6-(2-methylpyrrolidin-1-yl)sulfonylquinolin-2-amine
CID 62162789
2-methyl-1-(3-methylphenyl)sulfonylpyrrolidine
CID 110728239
ethane;(2S)-2-methyl-1-(4-methylphenyl)sulfonylpyrrolidine
CID 156877690
1-(4-fluorophenyl)sulfonyl-2-methylpyrrolidine
CID 60974394

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-chloro-7-[(2S)-2-methylpyrrolidin-1-yl]sulfonylisoquinoline?
The IUPAC name of 4-bromo-1-chloro-7-[(2S)-2-methylpyrrolidin-1-yl]sulfonylisoquinoline (CID 54067483) is 4-bromo-1-chloro-7-[(2S)-2-methylpyrrolidin-1-yl]sulfonylisoquinoline.
What is the SMILES notation for 4-bromo-1-chloro-7-[(2S)-2-methylpyrrolidin-1-yl]sulfonylisoquinoline?
The canonical SMILES for 4-bromo-1-chloro-7-[(2S)-2-methylpyrrolidin-1-yl]sulfonylisoquinoline is C[C@H]1CCCN1S(=O)(=O)c1ccc2c(Br)cnc(Cl)c2c1.
What is the InChIKey of 4-bromo-1-chloro-7-[(2S)-2-methylpyrrolidin-1-yl]sulfonylisoquinoline?
The InChIKey is MEAOQQFJDRIXBJ-VIFPVBQESA-N. The full InChI is InChI=1S/C14H14BrClN2O2S/c1-9-3-2-6-18(9)21(19,20)10-4-5-11-12(7-10)14(16)17-8-13(11)15/h4-5,7-9H,2-3,6H2,1H3/t9-/m0/s1.
What are the key properties of 4-bromo-1-chloro-7-[(2S)-2-methylpyrrolidin-1-yl]sulfonylisoquinoline?
4-bromo-1-chloro-7-[(2S)-2-methylpyrrolidin-1-yl]sulfonylisoquinoline has a molecular weight of 389.70 g/mol, XLogP of 3.82, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-chloro-7-[(2S)-2-methylpyrrolidin-1-yl]sulfonylisoquinoline is sourced from PubChem (CID 54067483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).