(1R)-N-(3-fluoropropylsulfonyl)-3,4-dihydro-1H-isochromene-1-carboxamide

C13H16FNO4S — CID 99714899

IUPAC(1R)-N-(3-fluoropropylsulfonyl)-3,4-dihydro-1H-isochromene-1-carboxamide
SMILESO=C(NS(=O)(=O)CCCF)[C@@H]1OCCc2ccccc21
InChIInChI=1S/C13H16FNO4S/c14-7-3-9-20(17,18)15-13(16)12-11-5-2-1-4-10(11)6-8-19-12/h1-2,4-5,12H,3,6-9H2,(H,15,16)/t12-/m1/s1
InChIKeyPJEFQMMGVWKMQE-GFCCVEGCSA-N
MW301.34 g/mol
LogP1.11
Rot. Bonds5

About (1R)-N-(3-fluoropropylsulfonyl)-3,4-dihydro-1H-isochromene-1-carboxamide

(1R)-N-(3-fluoropropylsulfonyl)-3,4-dihydro-1H-isochromene-1-carboxamide (PubChem CID 99714899) has the molecular formula C13H16FNO4S and a molecular weight of 301.34 g/mol. Its IUPAC name is (1R)-N-(3-fluoropropylsulfonyl)-3,4-dihydro-1H-isochromene-1-carboxamide.

Molecular Properties

Compound Name(1R)-N-(3-fluoropropylsulfonyl)-3,4-dihydro-1H-isochromene-1-carboxamide
PubChem CID99714899
Molecular FormulaC13H16FNO4S
Molecular Weight301.34 g/mol
Exact Mass301.08
IUPAC Name(1R)-N-(3-fluoropropylsulfonyl)-3,4-dihydro-1H-isochromene-1-carboxamide
SMILESO=C(NS(=O)(=O)CCCF)[C@@H]1OCCc2ccccc21
InChIInChI=1S/C13H16FNO4S/c14-7-3-9-20(17,18)15-13(16)12-11-5-2-1-4-10(11)6-8-19-12/h1-2,4-5,12H,3,6-9H2,(H,15,16)/t12-/m1/s1
InChIKeyPJEFQMMGVWKMQE-GFCCVEGCSA-N
XLogP1.11
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1R)-N-[(2S)-2-methylbutyl]sulfonyl-3,4-dihydro-1H-isochromene-1-carboxamide
CID 99714701
(1S)-N-(1,2-oxazol-3-ylmethylsulfonyl)-3,4-dihydro-1H-isochromene-1-carboxamide
CID 99714923
(1R)-N-cyclohexylsulfonyl-3,4-dihydro-1H-isochromene-1-carboxamide
CID 99714516
N-(3-amino-2,2-difluoropropyl)-3,4-dihydro-1H-isochromene-1-carboxamide
CID 114383356
N-phenyl-3,4-dihydro-1H-isochromene-1-carboxamide
CID 44718206
N-(2-amino-1-cyclopropylethyl)-3,4-dihydro-1H-isochromene-1-carboxamide
CID 65189160
(1R)-N-benzyl-3,4-dihydro-1H-isochromene-1-carboxamide
CID 7343697
2-(3,4-dihydro-1H-isochromene-1-carbonylamino)-3-hydroxypropanoic acid
CID 54884048
N-(1-aminopropan-2-yl)-3,4-dihydro-1H-isochromene-1-carboxamide
CID 63733825
N-(3-piperazin-1-ylpropyl)-3,4-dihydro-1H-isochromene-1-carboxamide
CID 119994993
(1R)-N-cyclohexyl-3,4-dihydro-1H-isochromene-1-carboxamide
CID 7378858
N-(2-amino-2-phenylethyl)-3,4-dihydro-1H-isochromene-1-carboxamide;hydrochloride
CID 119041543

Frequently Asked Questions

What is the IUPAC name of (1R)-N-(3-fluoropropylsulfonyl)-3,4-dihydro-1H-isochromene-1-carboxamide?
The IUPAC name of (1R)-N-(3-fluoropropylsulfonyl)-3,4-dihydro-1H-isochromene-1-carboxamide (CID 99714899) is (1R)-N-(3-fluoropropylsulfonyl)-3,4-dihydro-1H-isochromene-1-carboxamide.
What is the SMILES notation for (1R)-N-(3-fluoropropylsulfonyl)-3,4-dihydro-1H-isochromene-1-carboxamide?
The canonical SMILES for (1R)-N-(3-fluoropropylsulfonyl)-3,4-dihydro-1H-isochromene-1-carboxamide is O=C(NS(=O)(=O)CCCF)[C@@H]1OCCc2ccccc21.
What is the InChIKey of (1R)-N-(3-fluoropropylsulfonyl)-3,4-dihydro-1H-isochromene-1-carboxamide?
The InChIKey is PJEFQMMGVWKMQE-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H16FNO4S/c14-7-3-9-20(17,18)15-13(16)12-11-5-2-1-4-10(11)6-8-19-12/h1-2,4-5,12H,3,6-9H2,(H,15,16)/t12-/m1/s1.
What are the key properties of (1R)-N-(3-fluoropropylsulfonyl)-3,4-dihydro-1H-isochromene-1-carboxamide?
(1R)-N-(3-fluoropropylsulfonyl)-3,4-dihydro-1H-isochromene-1-carboxamide has a molecular weight of 301.34 g/mol, XLogP of 1.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-N-(3-fluoropropylsulfonyl)-3,4-dihydro-1H-isochromene-1-carboxamide is sourced from PubChem (CID 99714899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).