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

C16H21NO4S — CID 99714516

IUPAC(1R)-N-cyclohexylsulfonyl-3,4-dihydro-1H-isochromene-1-carboxamide
SMILESO=C(NS(=O)(=O)C1CCCCC1)[C@@H]1OCCc2ccccc21
InChIInChI=1S/C16H21NO4S/c18-16(17-22(19,20)13-7-2-1-3-8-13)15-14-9-5-4-6-12(14)10-11-21-15/h4-6,9,13,15H,1-3,7-8,10-11H2,(H,17,18)/t15-/m1/s1
InChIKeyMIENMZGWRLBNGU-OAHLLOKOSA-N
MW323.41 g/mol
LogP2.08
Rot. Bonds3

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

(1R)-N-cyclohexylsulfonyl-3,4-dihydro-1H-isochromene-1-carboxamide (PubChem CID 99714516) has the molecular formula C16H21NO4S and a molecular weight of 323.41 g/mol. Its IUPAC name is (1R)-N-cyclohexylsulfonyl-3,4-dihydro-1H-isochromene-1-carboxamide.

Molecular Properties

Compound Name(1R)-N-cyclohexylsulfonyl-3,4-dihydro-1H-isochromene-1-carboxamide
PubChem CID99714516
Molecular FormulaC16H21NO4S
Molecular Weight323.41 g/mol
Exact Mass323.12
IUPAC Name(1R)-N-cyclohexylsulfonyl-3,4-dihydro-1H-isochromene-1-carboxamide
SMILESO=C(NS(=O)(=O)C1CCCCC1)[C@@H]1OCCc2ccccc21
InChIInChI=1S/C16H21NO4S/c18-16(17-22(19,20)13-7-2-1-3-8-13)15-14-9-5-4-6-12(14)10-11-21-15/h4-6,9,13,15H,1-3,7-8,10-11H2,(H,17,18)/t15-/m1/s1
InChIKeyMIENMZGWRLBNGU-OAHLLOKOSA-N
XLogP2.08
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.41
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1R)-N-cyclohexyl-3,4-dihydro-1H-isochromene-1-carboxamide
CID 7378858
(1R)-N-cyclopentylsulfonyl-3,4-dihydro-1H-isothiochromene-1-carboxamide
CID 97047071
(1R)-N-(3-fluoropropylsulfonyl)-3,4-dihydro-1H-isochromene-1-carboxamide
CID 99714899
N-[(1R,2R)-2-aminocyclohexyl]-3,4-dihydro-1H-isochromene-1-carboxamide
CID 103829364
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-[(2S)-2-methylbutyl]sulfonyl-3,4-dihydro-1H-isochromene-1-carboxamide
CID 99714701
1-(3,4-dihydro-1H-isochromene-1-carbonylamino)cyclohexane-1-carboxylic acid
CID 119994934
(1S)-N-(1,2-oxazol-3-ylmethylsulfonyl)-3,4-dihydro-1H-isochromene-1-carboxamide
CID 99714923
(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-(pyrrolidin-2-ylmethyl)-3,4-dihydro-1H-isochromene-1-carboxamide
CID 55084255

Frequently Asked Questions

What is the IUPAC name of (1R)-N-cyclohexylsulfonyl-3,4-dihydro-1H-isochromene-1-carboxamide?
The IUPAC name of (1R)-N-cyclohexylsulfonyl-3,4-dihydro-1H-isochromene-1-carboxamide (CID 99714516) is (1R)-N-cyclohexylsulfonyl-3,4-dihydro-1H-isochromene-1-carboxamide.
What is the SMILES notation for (1R)-N-cyclohexylsulfonyl-3,4-dihydro-1H-isochromene-1-carboxamide?
The canonical SMILES for (1R)-N-cyclohexylsulfonyl-3,4-dihydro-1H-isochromene-1-carboxamide is O=C(NS(=O)(=O)C1CCCCC1)[C@@H]1OCCc2ccccc21.
What is the InChIKey of (1R)-N-cyclohexylsulfonyl-3,4-dihydro-1H-isochromene-1-carboxamide?
The InChIKey is MIENMZGWRLBNGU-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H21NO4S/c18-16(17-22(19,20)13-7-2-1-3-8-13)15-14-9-5-4-6-12(14)10-11-21-15/h4-6,9,13,15H,1-3,7-8,10-11H2,(H,17,18)/t15-/m1/s1.
What are the key properties of (1R)-N-cyclohexylsulfonyl-3,4-dihydro-1H-isochromene-1-carboxamide?
(1R)-N-cyclohexylsulfonyl-3,4-dihydro-1H-isochromene-1-carboxamide has a molecular weight of 323.41 g/mol, XLogP of 2.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-N-cyclohexylsulfonyl-3,4-dihydro-1H-isochromene-1-carboxamide is sourced from PubChem (CID 99714516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).