1-[(2S)-1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfonyl]pyrrolidin-2-yl]-N-methylmethanamine

C14H19BrN2O4S — CID 124685807

IUPAC1-[(2S)-1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfonyl]pyrrolidin-2-yl]-N-methylmethanamine
SMILESCNC[C@@H]1CCCN1S(=O)(=O)c1cc2c(cc1Br)OCCO2
InChIInChI=1S/C14H19BrN2O4S/c1-16-9-10-3-2-4-17(10)22(18,19)14-8-13-12(7-11(14)15)20-5-6-21-13/h7-8,10,16H,2-6,9H2,1H3/t10-/m0/s1
InChIKeyIZINQSXJPSUKMP-JTQLQIEISA-N
MW391.29 g/mol
LogP1.59
Rot. Bonds4

About 1-[(2S)-1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfonyl]pyrrolidin-2-yl]-N-methylmethanamine

1-[(2S)-1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfonyl]pyrrolidin-2-yl]-N-methylmethanamine (PubChem CID 124685807) has the molecular formula C14H19BrN2O4S and a molecular weight of 391.29 g/mol. Its IUPAC name is 1-[(2S)-1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfonyl]pyrrolidin-2-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[(2S)-1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfonyl]pyrrolidin-2-yl]-N-methylmethanamine
PubChem CID124685807
Molecular FormulaC14H19BrN2O4S
Molecular Weight391.29 g/mol
Exact Mass390.02
IUPAC Name1-[(2S)-1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfonyl]pyrrolidin-2-yl]-N-methylmethanamine
SMILESCNC[C@@H]1CCCN1S(=O)(=O)c1cc2c(cc1Br)OCCO2
InChIInChI=1S/C14H19BrN2O4S/c1-16-9-10-3-2-4-17(10)22(18,19)14-8-13-12(7-11(14)15)20-5-6-21-13/h7-8,10,16H,2-6,9H2,1H3/t10-/m0/s1
InChIKeyIZINQSXJPSUKMP-JTQLQIEISA-N
XLogP1.59
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.29
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-methyl-1-[1-[(6-methyl-1,3-benzodioxol-5-yl)sulfonyl]pyrrolidin-2-yl]methanamine
CID 120875511
1-[1-(2-bromophenyl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine
CID 115316542
1-[(2S)-1-(2-bromophenyl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine
CID 124574951
1-[1-(2-bromo-5-chloro-4-methoxyphenyl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine;hydrochloride
CID 119991224
1-[(2S)-1-(5-bromo-2-methylthiophen-3-yl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine
CID 124574930
1-[1-(5-bromo-2,4-dimethoxyphenyl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine;hydrochloride
CID 119991352
1-[1-(4-bromo-5-chloro-2-fluorophenyl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine
CID 120712128
1-[(2R)-1-(5-bromo-2-fluorophenyl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine
CID 124687563
1-[1-(4-bromo-5-fluoro-2-methoxyphenyl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine
CID 120712180
1-[1-(3-bromothiophen-2-yl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine
CID 113285310
1-[1-(2-ethylphenyl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine
CID 120712080
1-[1-(2,4-difluorophenyl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine;hydrochloride
CID 119990956

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfonyl]pyrrolidin-2-yl]-N-methylmethanamine?
The IUPAC name of 1-[(2S)-1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfonyl]pyrrolidin-2-yl]-N-methylmethanamine (CID 124685807) is 1-[(2S)-1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfonyl]pyrrolidin-2-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[(2S)-1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfonyl]pyrrolidin-2-yl]-N-methylmethanamine?
The canonical SMILES for 1-[(2S)-1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfonyl]pyrrolidin-2-yl]-N-methylmethanamine is CNC[C@@H]1CCCN1S(=O)(=O)c1cc2c(cc1Br)OCCO2.
What is the InChIKey of 1-[(2S)-1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfonyl]pyrrolidin-2-yl]-N-methylmethanamine?
The InChIKey is IZINQSXJPSUKMP-JTQLQIEISA-N. The full InChI is InChI=1S/C14H19BrN2O4S/c1-16-9-10-3-2-4-17(10)22(18,19)14-8-13-12(7-11(14)15)20-5-6-21-13/h7-8,10,16H,2-6,9H2,1H3/t10-/m0/s1.
What are the key properties of 1-[(2S)-1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfonyl]pyrrolidin-2-yl]-N-methylmethanamine?
1-[(2S)-1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfonyl]pyrrolidin-2-yl]-N-methylmethanamine has a molecular weight of 391.29 g/mol, XLogP of 1.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfonyl]pyrrolidin-2-yl]-N-methylmethanamine is sourced from PubChem (CID 124685807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).