N-[[(2S)-1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]isoquinoline-5-sulfonamide

C17H23N3O3S — CID 99816349

IUPACN-[[(2S)-1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]isoquinoline-5-sulfonamide
SMILESCOCCN1CCC[C@H]1CNS(=O)(=O)c1cccc2cnccc12
InChIInChI=1S/C17H23N3O3S/c1-23-11-10-20-9-3-5-15(20)13-19-24(21,22)17-6-2-4-14-12-18-8-7-16(14)17/h2,4,6-8,12,15,19H,3,5,9-11,13H2,1H3/t15-/m0/s1
InChIKeyXQTGCSWGPLHNNH-HNNXBMFYSA-N
MW349.46 g/mol
LogP1.62
Rot. Bonds7

About N-[[(2S)-1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]isoquinoline-5-sulfonamide

N-[[(2S)-1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]isoquinoline-5-sulfonamide (PubChem CID 99816349) has the molecular formula C17H23N3O3S and a molecular weight of 349.46 g/mol. Its IUPAC name is N-[[(2S)-1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]isoquinoline-5-sulfonamide.

Molecular Properties

Compound NameN-[[(2S)-1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]isoquinoline-5-sulfonamide
PubChem CID99816349
Molecular FormulaC17H23N3O3S
Molecular Weight349.46 g/mol
Exact Mass349.15
IUPAC NameN-[[(2S)-1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]isoquinoline-5-sulfonamide
SMILESCOCCN1CCC[C@H]1CNS(=O)(=O)c1cccc2cnccc12
InChIInChI=1S/C17H23N3O3S/c1-23-11-10-20-9-3-5-15(20)13-19-24(21,22)17-6-2-4-14-12-18-8-7-16(14)17/h2,4,6-8,12,15,19H,3,5,9-11,13H2,1H3/t15-/m0/s1
InChIKeyXQTGCSWGPLHNNH-HNNXBMFYSA-N
XLogP1.62
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]isoquinoline-5-sulfonamide?
The IUPAC name of N-[[(2S)-1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]isoquinoline-5-sulfonamide (CID 99816349) is N-[[(2S)-1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]isoquinoline-5-sulfonamide.
What is the SMILES notation for N-[[(2S)-1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]isoquinoline-5-sulfonamide?
The canonical SMILES for N-[[(2S)-1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]isoquinoline-5-sulfonamide is COCCN1CCC[C@H]1CNS(=O)(=O)c1cccc2cnccc12.
What is the InChIKey of N-[[(2S)-1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]isoquinoline-5-sulfonamide?
The InChIKey is XQTGCSWGPLHNNH-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H23N3O3S/c1-23-11-10-20-9-3-5-15(20)13-19-24(21,22)17-6-2-4-14-12-18-8-7-16(14)17/h2,4,6-8,12,15,19H,3,5,9-11,13H2,1H3/t15-/m0/s1.
What are the key properties of N-[[(2S)-1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]isoquinoline-5-sulfonamide?
N-[[(2S)-1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]isoquinoline-5-sulfonamide has a molecular weight of 349.46 g/mol, XLogP of 1.62, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S)-1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]isoquinoline-5-sulfonamide is sourced from PubChem (CID 99816349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).