N-[(3R)-1-cyanopyrrolidin-3-yl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide

C14H18N4O2S — CID 129187423

IUPACN-[(3R)-1-cyanopyrrolidin-3-yl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide
SMILESN#CN1CC[C@@H](NS(=O)(=O)N2CCc3ccccc3C2)C1
InChIInChI=1S/C14H18N4O2S/c15-11-17-7-6-14(10-17)16-21(19,20)18-8-5-12-3-1-2-4-13(12)9-18/h1-4,14,16H,5-10H2/t14-/m1/s1
InChIKeyMTDFSZKLGALOJX-CQSZACIVSA-N
MW306.39 g/mol
LogP0.43
Rot. Bonds3

About N-[(3R)-1-cyanopyrrolidin-3-yl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide

N-[(3R)-1-cyanopyrrolidin-3-yl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide (PubChem CID 129187423) has the molecular formula C14H18N4O2S and a molecular weight of 306.39 g/mol. Its IUPAC name is N-[(3R)-1-cyanopyrrolidin-3-yl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide.

Molecular Properties

Compound NameN-[(3R)-1-cyanopyrrolidin-3-yl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide
PubChem CID129187423
Molecular FormulaC14H18N4O2S
Molecular Weight306.39 g/mol
Exact Mass306.12
IUPAC NameN-[(3R)-1-cyanopyrrolidin-3-yl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide
SMILESN#CN1CC[C@@H](NS(=O)(=O)N2CCc3ccccc3C2)C1
InChIInChI=1S/C14H18N4O2S/c15-11-17-7-6-14(10-17)16-21(19,20)18-8-5-12-3-1-2-4-13(12)9-18/h1-4,14,16H,5-10H2/t14-/m1/s1
InChIKeyMTDFSZKLGALOJX-CQSZACIVSA-N
XLogP0.43
TPSA76.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 50.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-cyanopyrrolidin-3-yl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide?
The IUPAC name of N-[(3R)-1-cyanopyrrolidin-3-yl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide (CID 129187423) is N-[(3R)-1-cyanopyrrolidin-3-yl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide.
What is the SMILES notation for N-[(3R)-1-cyanopyrrolidin-3-yl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide?
The canonical SMILES for N-[(3R)-1-cyanopyrrolidin-3-yl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide is N#CN1CC[C@@H](NS(=O)(=O)N2CCc3ccccc3C2)C1.
What is the InChIKey of N-[(3R)-1-cyanopyrrolidin-3-yl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide?
The InChIKey is MTDFSZKLGALOJX-CQSZACIVSA-N. The full InChI is InChI=1S/C14H18N4O2S/c15-11-17-7-6-14(10-17)16-21(19,20)18-8-5-12-3-1-2-4-13(12)9-18/h1-4,14,16H,5-10H2/t14-/m1/s1.
What are the key properties of N-[(3R)-1-cyanopyrrolidin-3-yl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide?
N-[(3R)-1-cyanopyrrolidin-3-yl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide has a molecular weight of 306.39 g/mol, XLogP of 0.43, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-cyanopyrrolidin-3-yl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide is sourced from PubChem (CID 129187423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).