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1-[4-(3,4-dimethoxypyrrolidin-1-yl)sulfonyl-1H-pyrrol-2-yl]-N-methylmethanamine

C12H21N3O4S — CID 103541533

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC1-[4-(3,4-dimethoxypyrrolidin-1-yl)sulfonyl-1H-pyrrol-2-yl]-N-methylmethanamine
SMILESCNCc1cc(S(=O)(=O)N2CC(OC)C(OC)C2)c[nH]1
InChIInChI=1S/C12H21N3O4S/c1-13-5-9-4-10(6-14-9)20(16,17)15-7-11(18-2)12(8-15)19-3/h4,6,11-14H,5,7-8H2,1-3H3
InChIKeyMGKXXJHHIDCZGC-UHFFFAOYSA-N
MW303.38 g/mol
LogP-0.23
Rot. Bonds6

About 1-[4-(3,4-dimethoxypyrrolidin-1-yl)sulfonyl-1H-pyrrol-2-yl]-N-methylmethanamine

1-[4-(3,4-dimethoxypyrrolidin-1-yl)sulfonyl-1H-pyrrol-2-yl]-N-methylmethanamine (PubChem CID 103541533) has the molecular formula C12H21N3O4S and a molecular weight of 303.38 g/mol. Its IUPAC name is 1-[4-(3,4-dimethoxypyrrolidin-1-yl)sulfonyl-1H-pyrrol-2-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[4-(3,4-dimethoxypyrrolidin-1-yl)sulfonyl-1H-pyrrol-2-yl]-N-methylmethanamine
PubChem CID103541533
Molecular FormulaC12H21N3O4S
Molecular Weight303.38 g/mol
Exact Mass303.13
IUPAC Name1-[4-(3,4-dimethoxypyrrolidin-1-yl)sulfonyl-1H-pyrrol-2-yl]-N-methylmethanamine
SMILESCNCc1cc(S(=O)(=O)N2CC(OC)C(OC)C2)c[nH]1
InChIInChI=1S/C12H21N3O4S/c1-13-5-9-4-10(6-14-9)20(16,17)15-7-11(18-2)12(8-15)19-3/h4,6,11-14H,5,7-8H2,1-3H3
InChIKeyMGKXXJHHIDCZGC-UHFFFAOYSA-N
XLogP-0.23
TPSA83.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.38
LogP ≤ 5-0.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,4-dimethoxypyrrolidin-1-yl)sulfonyl-1H-pyrrol-2-yl]-N-methylmethanamine?
The IUPAC name of 1-[4-(3,4-dimethoxypyrrolidin-1-yl)sulfonyl-1H-pyrrol-2-yl]-N-methylmethanamine (CID 103541533) is 1-[4-(3,4-dimethoxypyrrolidin-1-yl)sulfonyl-1H-pyrrol-2-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[4-(3,4-dimethoxypyrrolidin-1-yl)sulfonyl-1H-pyrrol-2-yl]-N-methylmethanamine?
The canonical SMILES for 1-[4-(3,4-dimethoxypyrrolidin-1-yl)sulfonyl-1H-pyrrol-2-yl]-N-methylmethanamine is CNCc1cc(S(=O)(=O)N2CC(OC)C(OC)C2)c[nH]1.
What is the InChIKey of 1-[4-(3,4-dimethoxypyrrolidin-1-yl)sulfonyl-1H-pyrrol-2-yl]-N-methylmethanamine?
The InChIKey is MGKXXJHHIDCZGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O4S/c1-13-5-9-4-10(6-14-9)20(16,17)15-7-11(18-2)12(8-15)19-3/h4,6,11-14H,5,7-8H2,1-3H3.
What are the key properties of 1-[4-(3,4-dimethoxypyrrolidin-1-yl)sulfonyl-1H-pyrrol-2-yl]-N-methylmethanamine?
1-[4-(3,4-dimethoxypyrrolidin-1-yl)sulfonyl-1H-pyrrol-2-yl]-N-methylmethanamine has a molecular weight of 303.38 g/mol, XLogP of -0.23, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,4-dimethoxypyrrolidin-1-yl)sulfonyl-1H-pyrrol-2-yl]-N-methylmethanamine is sourced from PubChem (CID 103541533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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