N-[[(2S,4S)-4-phenylmethoxypyrrolidin-2-yl]methyl]isoquinoline-5-sulfonamide

C21H23N3O3S — CID 11269507

IUPACN-[[(2S,4S)-4-phenylmethoxypyrrolidin-2-yl]methyl]isoquinoline-5-sulfonamide
SMILESO=S(=O)(NC[C@@H]1C[C@H](OCc2ccccc2)CN1)c1cccc2cnccc12
InChIInChI=1S/C21H23N3O3S/c25-28(26,21-8-4-7-17-12-22-10-9-20(17)21)24-13-18-11-19(14-23-18)27-15-16-5-2-1-3-6-16/h1-10,12,18-19,23-24H,11,13-15H2/t18-,19-/m0/s1
InChIKeyVHRZECQMLPMDCS-OALUTQOASA-N
MW397.50 g/mol
LogP2.46
Rot. Bonds7

About N-[[(2S,4S)-4-phenylmethoxypyrrolidin-2-yl]methyl]isoquinoline-5-sulfonamide

N-[[(2S,4S)-4-phenylmethoxypyrrolidin-2-yl]methyl]isoquinoline-5-sulfonamide (PubChem CID 11269507) has the molecular formula C21H23N3O3S and a molecular weight of 397.50 g/mol. Its IUPAC name is N-[[(2S,4S)-4-phenylmethoxypyrrolidin-2-yl]methyl]isoquinoline-5-sulfonamide.

Molecular Properties

Compound NameN-[[(2S,4S)-4-phenylmethoxypyrrolidin-2-yl]methyl]isoquinoline-5-sulfonamide
PubChem CID11269507
Molecular FormulaC21H23N3O3S
Molecular Weight397.50 g/mol
Exact Mass397.15
IUPAC NameN-[[(2S,4S)-4-phenylmethoxypyrrolidin-2-yl]methyl]isoquinoline-5-sulfonamide
SMILESO=S(=O)(NC[C@@H]1C[C@H](OCc2ccccc2)CN1)c1cccc2cnccc12
InChIInChI=1S/C21H23N3O3S/c25-28(26,21-8-4-7-17-12-22-10-9-20(17)21)24-13-18-11-19(14-23-18)27-15-16-5-2-1-3-6-16/h1-10,12,18-19,23-24H,11,13-15H2/t18-,19-/m0/s1
InChIKeyVHRZECQMLPMDCS-OALUTQOASA-N
XLogP2.46
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[[(2S,4S)-4-phenylmethoxypyrrolidin-2-yl]methyl]isoquinoline-5-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[[(2S,4S)-4-phenylmethoxypyrrolidin-2-yl]methyl]isoquinoline-5-sulfonamide?
The IUPAC name of N-[[(2S,4S)-4-phenylmethoxypyrrolidin-2-yl]methyl]isoquinoline-5-sulfonamide (CID 11269507) is N-[[(2S,4S)-4-phenylmethoxypyrrolidin-2-yl]methyl]isoquinoline-5-sulfonamide.
What is the SMILES notation for N-[[(2S,4S)-4-phenylmethoxypyrrolidin-2-yl]methyl]isoquinoline-5-sulfonamide?
The canonical SMILES for N-[[(2S,4S)-4-phenylmethoxypyrrolidin-2-yl]methyl]isoquinoline-5-sulfonamide is O=S(=O)(NC[C@@H]1C[C@H](OCc2ccccc2)CN1)c1cccc2cnccc12.
What is the InChIKey of N-[[(2S,4S)-4-phenylmethoxypyrrolidin-2-yl]methyl]isoquinoline-5-sulfonamide?
The InChIKey is VHRZECQMLPMDCS-OALUTQOASA-N. The full InChI is InChI=1S/C21H23N3O3S/c25-28(26,21-8-4-7-17-12-22-10-9-20(17)21)24-13-18-11-19(14-23-18)27-15-16-5-2-1-3-6-16/h1-10,12,18-19,23-24H,11,13-15H2/t18-,19-/m0/s1.
What are the key properties of N-[[(2S,4S)-4-phenylmethoxypyrrolidin-2-yl]methyl]isoquinoline-5-sulfonamide?
N-[[(2S,4S)-4-phenylmethoxypyrrolidin-2-yl]methyl]isoquinoline-5-sulfonamide has a molecular weight of 397.50 g/mol, XLogP of 2.46, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S,4S)-4-phenylmethoxypyrrolidin-2-yl]methyl]isoquinoline-5-sulfonamide is sourced from PubChem (CID 11269507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).