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

C14H20N2O4S2 — CID 94020781

IUPACN-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide
SMILESO=S1(=O)CC[C@H](CNS(=O)(=O)N2CCc3ccccc3C2)C1
InChIInChI=1S/C14H20N2O4S2/c17-21(18)8-6-12(11-21)9-15-22(19,20)16-7-5-13-3-1-2-4-14(13)10-16/h1-4,12,15H,5-11H2/t12-/m1/s1
InChIKeyPDUKRBSYXWLJGV-GFCCVEGCSA-N
MW344.46 g/mol
LogP0.31
Rot. Bonds4

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

N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide (PubChem CID 94020781) has the molecular formula C14H20N2O4S2 and a molecular weight of 344.46 g/mol. Its IUPAC name is N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide.

Molecular Properties

Compound NameN-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide
PubChem CID94020781
Molecular FormulaC14H20N2O4S2
Molecular Weight344.46 g/mol
Exact Mass344.09
IUPAC NameN-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide
SMILESO=S1(=O)CC[C@H](CNS(=O)(=O)N2CCc3ccccc3C2)C1
InChIInChI=1S/C14H20N2O4S2/c17-21(18)8-6-12(11-21)9-15-22(19,20)16-7-5-13-3-1-2-4-14(13)10-16/h1-4,12,15H,5-11H2/t12-/m1/s1
InChIKeyPDUKRBSYXWLJGV-GFCCVEGCSA-N
XLogP0.31
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide with MolForge

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Launch Full Analysis

Related Compounds

N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 94021427
(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]propanamide
CID 95619703
N-(2-amino-2-cyclopropylethyl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide
CID 115301347
N-[(1,1-dioxothiolan-3-yl)methyl]-N'-(2-methylpropyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 119139285
N-(thiophen-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide
CID 31701157
N-[(1,1-dioxothiolan-3-yl)methyl]-N'-(2-methylprop-2-enyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 119115525
N-cyclopentyl-N'-[(1,1-dioxothiolan-3-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 119139281
N-[2-[(2S)-pyrrolidin-2-yl]ethyl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide
CID 104972706
N-[(1,1-dioxothiolan-3-yl)methyl]-N'-(2-methylprop-2-enyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 119115524
N-(2-piperidin-3-ylethyl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide;hydrochloride
CID 119979174
N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-2,3-dihydro-1H-indene-5-sulfonamide
CID 94008867
N-[2-[(2R)-oxolan-2-yl]ethyl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide
CID 95150814

Frequently Asked Questions

What is the IUPAC name of N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide?
The IUPAC name of N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide (CID 94020781) is N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide.
What is the SMILES notation for N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide?
The canonical SMILES for N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide is O=S1(=O)CC[C@H](CNS(=O)(=O)N2CCc3ccccc3C2)C1.
What is the InChIKey of N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide?
The InChIKey is PDUKRBSYXWLJGV-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H20N2O4S2/c17-21(18)8-6-12(11-21)9-15-22(19,20)16-7-5-13-3-1-2-4-14(13)10-16/h1-4,12,15H,5-11H2/t12-/m1/s1.
What are the key properties of N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide?
N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide has a molecular weight of 344.46 g/mol, XLogP of 0.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide is sourced from PubChem (CID 94020781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).