[3-bromo-4-(3,4-dimethoxypyrrolidin-1-yl)sulfonylphenyl]methanamine

C13H19BrN2O4S — CID 103541562

IUPAC[3-bromo-4-(3,4-dimethoxypyrrolidin-1-yl)sulfonylphenyl]methanamine
SMILESCOC1CN(S(=O)(=O)c2ccc(CN)cc2Br)CC1OC
InChIInChI=1S/C13H19BrN2O4S/c1-19-11-7-16(8-12(11)20-2)21(17,18)13-4-3-9(6-15)5-10(13)14/h3-5,11-12H,6-8,15H2,1-2H3
InChIKeyXLUDVYVUJMGHSV-UHFFFAOYSA-N
MW379.28 g/mol
LogP0.94
Rot. Bonds5

About [3-bromo-4-(3,4-dimethoxypyrrolidin-1-yl)sulfonylphenyl]methanamine

[3-bromo-4-(3,4-dimethoxypyrrolidin-1-yl)sulfonylphenyl]methanamine (PubChem CID 103541562) has the molecular formula C13H19BrN2O4S and a molecular weight of 379.28 g/mol. Its IUPAC name is [3-bromo-4-(3,4-dimethoxypyrrolidin-1-yl)sulfonylphenyl]methanamine.

Molecular Properties

Compound Name[3-bromo-4-(3,4-dimethoxypyrrolidin-1-yl)sulfonylphenyl]methanamine
PubChem CID103541562
Molecular FormulaC13H19BrN2O4S
Molecular Weight379.28 g/mol
Exact Mass378.02
IUPAC Name[3-bromo-4-(3,4-dimethoxypyrrolidin-1-yl)sulfonylphenyl]methanamine
SMILESCOC1CN(S(=O)(=O)c2ccc(CN)cc2Br)CC1OC
InChIInChI=1S/C13H19BrN2O4S/c1-19-11-7-16(8-12(11)20-2)21(17,18)13-4-3-9(6-15)5-10(13)14/h3-5,11-12H,6-8,15H2,1-2H3
InChIKeyXLUDVYVUJMGHSV-UHFFFAOYSA-N
XLogP0.94
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.28
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-bromo-4-(chloromethyl)phenyl]sulfonyl-3-methoxypyrrolidine
CID 103541208
3-chloro-4-(3,4-dimethoxypyrrolidin-1-yl)sulfonylaniline
CID 103530377
[3-methyl-4-(4-methylpiperidin-1-yl)sulfonylphenyl]methanamine
CID 106996541
2-[2-bromo-4-(chloromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 115562774
3-(3,4-dimethoxypyrrolidin-1-yl)sulfonyl-2,6-difluoroaniline
CID 107343973
3-(3,4-dimethoxypyrrolidin-1-yl)sulfonyl-4-fluoroaniline
CID 103530315
[3-bromo-5-(2,6-dimethylthiomorpholin-4-yl)sulfonyl-4-methylphenyl]methanamine
CID 81481721
[1-[4-(aminomethyl)-2-methylphenyl]sulfonylpiperidin-3-yl]methanol
CID 106996739
1-[5-bromo-4-(3,4-dimethoxypyrrolidin-1-yl)sulfonylthiophen-2-yl]-N-methylmethanamine
CID 103541579
3-(3,4-dimethoxypyrrolidin-1-yl)sulfonyl-2,5-dimethylaniline
CID 103530363
4-(aminomethyl)-2-bromo-N-(1-cyclopropylethyl)benzenesulfonamide
CID 114134360
[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-4-ethylphenyl]methanamine
CID 104961561

Frequently Asked Questions

What is the IUPAC name of [3-bromo-4-(3,4-dimethoxypyrrolidin-1-yl)sulfonylphenyl]methanamine?
The IUPAC name of [3-bromo-4-(3,4-dimethoxypyrrolidin-1-yl)sulfonylphenyl]methanamine (CID 103541562) is [3-bromo-4-(3,4-dimethoxypyrrolidin-1-yl)sulfonylphenyl]methanamine.
What is the SMILES notation for [3-bromo-4-(3,4-dimethoxypyrrolidin-1-yl)sulfonylphenyl]methanamine?
The canonical SMILES for [3-bromo-4-(3,4-dimethoxypyrrolidin-1-yl)sulfonylphenyl]methanamine is COC1CN(S(=O)(=O)c2ccc(CN)cc2Br)CC1OC.
What is the InChIKey of [3-bromo-4-(3,4-dimethoxypyrrolidin-1-yl)sulfonylphenyl]methanamine?
The InChIKey is XLUDVYVUJMGHSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O4S/c1-19-11-7-16(8-12(11)20-2)21(17,18)13-4-3-9(6-15)5-10(13)14/h3-5,11-12H,6-8,15H2,1-2H3.
What are the key properties of [3-bromo-4-(3,4-dimethoxypyrrolidin-1-yl)sulfonylphenyl]methanamine?
[3-bromo-4-(3,4-dimethoxypyrrolidin-1-yl)sulfonylphenyl]methanamine has a molecular weight of 379.28 g/mol, XLogP of 0.94, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-bromo-4-(3,4-dimethoxypyrrolidin-1-yl)sulfonylphenyl]methanamine is sourced from PubChem (CID 103541562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).