N-[(3R,4S)-4-(dimethylsulfamoylmethyl)oxolan-3-yl]isoquinoline-1-carboxamide

C17H21N3O4S — CID 135120217

IUPACN-[(3R,4S)-4-(dimethylsulfamoylmethyl)oxolan-3-yl]isoquinoline-1-carboxamide
SMILESCN(C)S(=O)(=O)C[C@@H]1COC[C@@H]1NC(=O)c1nccc2ccccc12
InChIInChI=1S/C17H21N3O4S/c1-20(2)25(22,23)11-13-9-24-10-15(13)19-17(21)16-14-6-4-3-5-12(14)7-8-18-16/h3-8,13,15H,9-11H2,1-2H3,(H,19,21)/t13-,15-/m0/s1
InChIKeyPGLKANZBKJCGGL-ZFWWWQNUSA-N
MW363.44 g/mol
LogP0.87
Rot. Bonds5

About N-[(3R,4S)-4-(dimethylsulfamoylmethyl)oxolan-3-yl]isoquinoline-1-carboxamide

N-[(3R,4S)-4-(dimethylsulfamoylmethyl)oxolan-3-yl]isoquinoline-1-carboxamide (PubChem CID 135120217) has the molecular formula C17H21N3O4S and a molecular weight of 363.44 g/mol. Its IUPAC name is N-[(3R,4S)-4-(dimethylsulfamoylmethyl)oxolan-3-yl]isoquinoline-1-carboxamide.

Molecular Properties

Compound NameN-[(3R,4S)-4-(dimethylsulfamoylmethyl)oxolan-3-yl]isoquinoline-1-carboxamide
PubChem CID135120217
Molecular FormulaC17H21N3O4S
Molecular Weight363.44 g/mol
Exact Mass363.13
IUPAC NameN-[(3R,4S)-4-(dimethylsulfamoylmethyl)oxolan-3-yl]isoquinoline-1-carboxamide
SMILESCN(C)S(=O)(=O)C[C@@H]1COC[C@@H]1NC(=O)c1nccc2ccccc12
InChIInChI=1S/C17H21N3O4S/c1-20(2)25(22,23)11-13-9-24-10-15(13)19-17(21)16-14-6-4-3-5-12(14)7-8-18-16/h3-8,13,15H,9-11H2,1-2H3,(H,19,21)/t13-,15-/m0/s1
InChIKeyPGLKANZBKJCGGL-ZFWWWQNUSA-N
XLogP0.87
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3R,4S)-4-(dimethylsulfamoylmethyl)oxolan-3-yl]quinoline-4-carboxamide
CID 135116985
N-[(3S,4S)-4-(dimethylsulfamoylmethyl)oxolan-3-yl]-5-ethyl-1,3-oxazole-4-carboxamide
CID 135115806
N-[(3R,4S)-4-(dimethylsulfamoylmethyl)oxolan-3-yl]-5-ethyl-1,3-oxazole-4-carboxamide
CID 135115737
N-[(3S,4S)-4-(dimethylsulfamoylmethyl)oxolan-3-yl]-2-(methylamino)pyridine-3-carboxamide
CID 135111929
N-[(3S,4S)-4-(dimethylsulfamoylmethyl)oxolan-3-yl]-1H-indole-2-carboxamide
CID 135088303
N-[(3R,4S)-4-(dimethylsulfamoylmethyl)oxolan-3-yl]-2-fluorobenzamide
CID 135093823
N-[(3R,4S)-4-(dimethylsulfamoylmethyl)oxolan-3-yl]-1,2-oxazole-3-carboxamide
CID 135120046
N-[(3S,4S)-4-(dimethylsulfamoylmethyl)oxolan-3-yl]quinoxaline-5-carboxamide
CID 135091371
N-[(3R,4S)-4-(dimethylsulfamoylmethyl)oxolan-3-yl]-2,3-dimethylimidazo[4,5-b]pyridine-7-carboxamide
CID 157017466
N-[(3R,4S)-4-(dimethylsulfamoylmethyl)oxolan-3-yl]-3-hydroxy-2-methylbenzamide
CID 135090735
N-[(3R,4S)-4-(dimethylsulfamoylmethyl)oxolan-3-yl]-3-hydroxybenzamide
CID 135111757
5-chloro-N-[(3R,4S)-4-(dimethylsulfamoylmethyl)oxolan-3-yl]naphthalene-1-carboxamide
CID 135103204

Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-4-(dimethylsulfamoylmethyl)oxolan-3-yl]isoquinoline-1-carboxamide?
The IUPAC name of N-[(3R,4S)-4-(dimethylsulfamoylmethyl)oxolan-3-yl]isoquinoline-1-carboxamide (CID 135120217) is N-[(3R,4S)-4-(dimethylsulfamoylmethyl)oxolan-3-yl]isoquinoline-1-carboxamide.
What is the SMILES notation for N-[(3R,4S)-4-(dimethylsulfamoylmethyl)oxolan-3-yl]isoquinoline-1-carboxamide?
The canonical SMILES for N-[(3R,4S)-4-(dimethylsulfamoylmethyl)oxolan-3-yl]isoquinoline-1-carboxamide is CN(C)S(=O)(=O)C[C@@H]1COC[C@@H]1NC(=O)c1nccc2ccccc12.
What is the InChIKey of N-[(3R,4S)-4-(dimethylsulfamoylmethyl)oxolan-3-yl]isoquinoline-1-carboxamide?
The InChIKey is PGLKANZBKJCGGL-ZFWWWQNUSA-N. The full InChI is InChI=1S/C17H21N3O4S/c1-20(2)25(22,23)11-13-9-24-10-15(13)19-17(21)16-14-6-4-3-5-12(14)7-8-18-16/h3-8,13,15H,9-11H2,1-2H3,(H,19,21)/t13-,15-/m0/s1.
What are the key properties of N-[(3R,4S)-4-(dimethylsulfamoylmethyl)oxolan-3-yl]isoquinoline-1-carboxamide?
N-[(3R,4S)-4-(dimethylsulfamoylmethyl)oxolan-3-yl]isoquinoline-1-carboxamide has a molecular weight of 363.44 g/mol, XLogP of 0.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-4-(dimethylsulfamoylmethyl)oxolan-3-yl]isoquinoline-1-carboxamide is sourced from PubChem (CID 135120217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).