N-[2-[(2S)-pyrrolidin-2-yl]ethyl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide

C15H23N3O2S — CID 104972706

IUPACN-[2-[(2S)-pyrrolidin-2-yl]ethyl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide
SMILESO=S(=O)(NCC[C@@H]1CCCN1)N1CCc2ccccc2C1
InChIInChI=1S/C15H23N3O2S/c19-21(20,17-10-7-15-6-3-9-16-15)18-11-8-13-4-1-2-5-14(13)12-18/h1-2,4-5,15-17H,3,6-12H2/t15-/m0/s1
InChIKeySOAWRZDQYKCBDQ-HNNXBMFYSA-N
MW309.43 g/mol
LogP1.02
Rot. Bonds5

About N-[2-[(2S)-pyrrolidin-2-yl]ethyl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide

N-[2-[(2S)-pyrrolidin-2-yl]ethyl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide (PubChem CID 104972706) has the molecular formula C15H23N3O2S and a molecular weight of 309.43 g/mol. Its IUPAC name is N-[2-[(2S)-pyrrolidin-2-yl]ethyl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide.

Molecular Properties

Compound NameN-[2-[(2S)-pyrrolidin-2-yl]ethyl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide
PubChem CID104972706
Molecular FormulaC15H23N3O2S
Molecular Weight309.43 g/mol
Exact Mass309.15
IUPAC NameN-[2-[(2S)-pyrrolidin-2-yl]ethyl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide
SMILESO=S(=O)(NCC[C@@H]1CCCN1)N1CCc2ccccc2C1
InChIInChI=1S/C15H23N3O2S/c19-21(20,17-10-7-15-6-3-9-16-15)18-11-8-13-4-1-2-5-14(13)12-18/h1-2,4-5,15-17H,3,6-12H2/t15-/m0/s1
InChIKeySOAWRZDQYKCBDQ-HNNXBMFYSA-N
XLogP1.02
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-piperidin-3-ylethyl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide;hydrochloride
CID 119979174
N-[2-[(2R)-oxolan-2-yl]ethyl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide
CID 95150814
N-(2-pyrrolidin-2-ylethyl)azepane-1-sulfonamide
CID 114794249
2-(2-piperidin-2-ylethyl)-3,4-dihydro-1H-isoquinoline;dihydrochloride
CID 53408872
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-piperidin-2-ylpropan-1-one
CID 62210843
N-[2-[(2R)-pyrrolidin-2-yl]ethyl]morpholine-4-sulfonamide;hydrochloride
CID 120723511
N-[[(3R)-1-methylpiperidin-3-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide
CID 95204803
3-[[(2S)-pyrrolidin-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepine
CID 104870238
N-(2-amino-2-cyclopropylethyl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide
CID 115301347
N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide
CID 94020781
N-[2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide
CID 51080465
N-[2-[(2S)-pyrrolidin-2-yl]ethyl]-2,3-dihydro-1H-indene-5-sulfonamide
CID 104972659

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2S)-pyrrolidin-2-yl]ethyl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide?
The IUPAC name of N-[2-[(2S)-pyrrolidin-2-yl]ethyl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide (CID 104972706) is N-[2-[(2S)-pyrrolidin-2-yl]ethyl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide.
What is the SMILES notation for N-[2-[(2S)-pyrrolidin-2-yl]ethyl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide?
The canonical SMILES for N-[2-[(2S)-pyrrolidin-2-yl]ethyl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide is O=S(=O)(NCC[C@@H]1CCCN1)N1CCc2ccccc2C1.
What is the InChIKey of N-[2-[(2S)-pyrrolidin-2-yl]ethyl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide?
The InChIKey is SOAWRZDQYKCBDQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C15H23N3O2S/c19-21(20,17-10-7-15-6-3-9-16-15)18-11-8-13-4-1-2-5-14(13)12-18/h1-2,4-5,15-17H,3,6-12H2/t15-/m0/s1.
What are the key properties of N-[2-[(2S)-pyrrolidin-2-yl]ethyl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide?
N-[2-[(2S)-pyrrolidin-2-yl]ethyl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide has a molecular weight of 309.43 g/mol, XLogP of 1.02, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2S)-pyrrolidin-2-yl]ethyl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide is sourced from PubChem (CID 104972706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).