1-[5-bromo-4-(3,4-dimethoxypyrrolidin-1-yl)sulfonylthiophen-2-yl]-N-methylmethanamine

C12H19BrN2O4S2 — CID 103541579

IUPAC1-[5-bromo-4-(3,4-dimethoxypyrrolidin-1-yl)sulfonylthiophen-2-yl]-N-methylmethanamine
SMILESCNCc1cc(S(=O)(=O)N2CC(OC)C(OC)C2)c(Br)s1
InChIInChI=1S/C12H19BrN2O4S2/c1-14-5-8-4-11(12(13)20-8)21(16,17)15-6-9(18-2)10(7-15)19-3/h4,9-10,14H,5-7H2,1-3H3
InChIKeyGHKHQBWTUVEVPU-UHFFFAOYSA-N
MW399.33 g/mol
LogP1.26
Rot. Bonds6

About 1-[5-bromo-4-(3,4-dimethoxypyrrolidin-1-yl)sulfonylthiophen-2-yl]-N-methylmethanamine

1-[5-bromo-4-(3,4-dimethoxypyrrolidin-1-yl)sulfonylthiophen-2-yl]-N-methylmethanamine (PubChem CID 103541579) has the molecular formula C12H19BrN2O4S2 and a molecular weight of 399.33 g/mol. Its IUPAC name is 1-[5-bromo-4-(3,4-dimethoxypyrrolidin-1-yl)sulfonylthiophen-2-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[5-bromo-4-(3,4-dimethoxypyrrolidin-1-yl)sulfonylthiophen-2-yl]-N-methylmethanamine
PubChem CID103541579
Molecular FormulaC12H19BrN2O4S2
Molecular Weight399.33 g/mol
Exact Mass398.00
IUPAC Name1-[5-bromo-4-(3,4-dimethoxypyrrolidin-1-yl)sulfonylthiophen-2-yl]-N-methylmethanamine
SMILESCNCc1cc(S(=O)(=O)N2CC(OC)C(OC)C2)c(Br)s1
InChIInChI=1S/C12H19BrN2O4S2/c1-14-5-8-4-11(12(13)20-8)21(16,17)15-6-9(18-2)10(7-15)19-3/h4,9-10,14H,5-7H2,1-3H3
InChIKeyGHKHQBWTUVEVPU-UHFFFAOYSA-N
XLogP1.26
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.33
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[5-bromo-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)thiophen-2-yl]-N-methylmethanamine
CID 66371683
1-[5-bromo-4-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)thiophen-2-yl]-N-methylmethanamine
CID 114413955
1-[4-(3-methoxy-4-methylpiperidin-1-yl)sulfonyl-5-methylthiophen-2-yl]-N-methylmethanamine
CID 102971629
1-[4-(3,4-dimethoxypyrrolidin-1-yl)sulfonylthiophen-2-yl]-N-methylmethanamine
CID 103541547
1-[2-(3,4-dimethoxypyrrolidin-1-yl)sulfonylphenyl]-N-methylmethanamine
CID 103541531
N-[[5-bromo-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)thiophen-2-yl]methyl]ethanamine
CID 66372086
1-[5-(3,4-dimethoxypyrrolidin-1-yl)sulfonylthiophen-3-yl]-N-methylmethanamine
CID 103541564
2-bromo-N-(1-methoxypentan-2-yl)-5-(methylaminomethyl)thiophene-3-sulfonamide
CID 106068580
1-[4-(3,4-dimethoxypyrrolidin-1-yl)sulfonyl-1H-pyrrol-2-yl]-N-methylmethanamine
CID 103541533
1-[1-(2,5-dibromothiophen-3-yl)sulfonylpiperidin-4-yl]-N-methylmethanamine
CID 63248513
2-bromo-N-(3-methoxy-2-methylpropyl)-5-(methylaminomethyl)thiophene-3-sulfonamide
CID 106050876
[3-bromo-4-(3,4-dimethoxypyrrolidin-1-yl)sulfonylphenyl]methanamine
CID 103541562

Frequently Asked Questions

What is the IUPAC name of 1-[5-bromo-4-(3,4-dimethoxypyrrolidin-1-yl)sulfonylthiophen-2-yl]-N-methylmethanamine?
The IUPAC name of 1-[5-bromo-4-(3,4-dimethoxypyrrolidin-1-yl)sulfonylthiophen-2-yl]-N-methylmethanamine (CID 103541579) is 1-[5-bromo-4-(3,4-dimethoxypyrrolidin-1-yl)sulfonylthiophen-2-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[5-bromo-4-(3,4-dimethoxypyrrolidin-1-yl)sulfonylthiophen-2-yl]-N-methylmethanamine?
The canonical SMILES for 1-[5-bromo-4-(3,4-dimethoxypyrrolidin-1-yl)sulfonylthiophen-2-yl]-N-methylmethanamine is CNCc1cc(S(=O)(=O)N2CC(OC)C(OC)C2)c(Br)s1.
What is the InChIKey of 1-[5-bromo-4-(3,4-dimethoxypyrrolidin-1-yl)sulfonylthiophen-2-yl]-N-methylmethanamine?
The InChIKey is GHKHQBWTUVEVPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrN2O4S2/c1-14-5-8-4-11(12(13)20-8)21(16,17)15-6-9(18-2)10(7-15)19-3/h4,9-10,14H,5-7H2,1-3H3.
What are the key properties of 1-[5-bromo-4-(3,4-dimethoxypyrrolidin-1-yl)sulfonylthiophen-2-yl]-N-methylmethanamine?
1-[5-bromo-4-(3,4-dimethoxypyrrolidin-1-yl)sulfonylthiophen-2-yl]-N-methylmethanamine has a molecular weight of 399.33 g/mol, XLogP of 1.26, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-bromo-4-(3,4-dimethoxypyrrolidin-1-yl)sulfonylthiophen-2-yl]-N-methylmethanamine is sourced from PubChem (CID 103541579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).