(1R)-N-[(2S)-2-methylbutyl]sulfonyl-3,4-dihydro-1H-isochromene-1-carboxamide

C15H21NO4S — CID 99714701

IUPAC(1R)-N-[(2S)-2-methylbutyl]sulfonyl-3,4-dihydro-1H-isochromene-1-carboxamide
SMILESCC[C@H](C)CS(=O)(=O)NC(=O)[C@@H]1OCCc2ccccc21
InChIInChI=1S/C15H21NO4S/c1-3-11(2)10-21(18,19)16-15(17)14-13-7-5-4-6-12(13)8-9-20-14/h4-7,11,14H,3,8-10H2,1-2H3,(H,16,17)/t11-,14+/m0/s1
InChIKeyOOBNLDLNPLKIQZ-SMDDNHRTSA-N
MW311.40 g/mol
LogP1.79
Rot. Bonds5

About (1R)-N-[(2S)-2-methylbutyl]sulfonyl-3,4-dihydro-1H-isochromene-1-carboxamide

(1R)-N-[(2S)-2-methylbutyl]sulfonyl-3,4-dihydro-1H-isochromene-1-carboxamide (PubChem CID 99714701) has the molecular formula C15H21NO4S and a molecular weight of 311.40 g/mol. Its IUPAC name is (1R)-N-[(2S)-2-methylbutyl]sulfonyl-3,4-dihydro-1H-isochromene-1-carboxamide.

Molecular Properties

Compound Name(1R)-N-[(2S)-2-methylbutyl]sulfonyl-3,4-dihydro-1H-isochromene-1-carboxamide
PubChem CID99714701
Molecular FormulaC15H21NO4S
Molecular Weight311.40 g/mol
Exact Mass311.12
IUPAC Name(1R)-N-[(2S)-2-methylbutyl]sulfonyl-3,4-dihydro-1H-isochromene-1-carboxamide
SMILESCC[C@H](C)CS(=O)(=O)NC(=O)[C@@H]1OCCc2ccccc21
InChIInChI=1S/C15H21NO4S/c1-3-11(2)10-21(18,19)16-15(17)14-13-7-5-4-6-12(13)8-9-20-14/h4-7,11,14H,3,8-10H2,1-2H3,(H,16,17)/t11-,14+/m0/s1
InChIKeyOOBNLDLNPLKIQZ-SMDDNHRTSA-N
XLogP1.79
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1R)-N-(3-fluoropropylsulfonyl)-3,4-dihydro-1H-isochromene-1-carboxamide
CID 99714899
(2S)-2-(3,4-dihydro-1H-isochromene-1-carbonylamino)-3-methylpentanoic acid
CID 61172590
(1S)-N-(1,2-oxazol-3-ylmethylsulfonyl)-3,4-dihydro-1H-isochromene-1-carboxamide
CID 99714923
N-(1-aminopropan-2-yl)-3,4-dihydro-1H-isochromene-1-carboxamide
CID 63733825
N-(2-methylbutylsulfonyl)-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 102554600
(1R)-N-cyclohexylsulfonyl-3,4-dihydro-1H-isochromene-1-carboxamide
CID 99714516
2-[(1S)-3,4-dihydro-1H-isochromen-1-yl]-N-(2-methylpropylsulfonyl)acetamide
CID 99234418
N-(2-amino-1-cyclopropylethyl)-3,4-dihydro-1H-isochromene-1-carboxamide
CID 65189160
3-[(3,4-dihydro-1H-isochromene-1-carbonylamino)methyl]pentanoic acid
CID 81064141
2-(3,4-dihydro-1H-isochromene-1-carbonylamino)-3-hydroxypropanoic acid
CID 54884048
1-(3,4-dihydro-1H-isochromen-1-yl)-3-methylbut-3-en-1-one
CID 105112573
N-phenyl-3,4-dihydro-1H-isochromene-1-carboxamide
CID 44718206

Frequently Asked Questions

What is the IUPAC name of (1R)-N-[(2S)-2-methylbutyl]sulfonyl-3,4-dihydro-1H-isochromene-1-carboxamide?
The IUPAC name of (1R)-N-[(2S)-2-methylbutyl]sulfonyl-3,4-dihydro-1H-isochromene-1-carboxamide (CID 99714701) is (1R)-N-[(2S)-2-methylbutyl]sulfonyl-3,4-dihydro-1H-isochromene-1-carboxamide.
What is the SMILES notation for (1R)-N-[(2S)-2-methylbutyl]sulfonyl-3,4-dihydro-1H-isochromene-1-carboxamide?
The canonical SMILES for (1R)-N-[(2S)-2-methylbutyl]sulfonyl-3,4-dihydro-1H-isochromene-1-carboxamide is CC[C@H](C)CS(=O)(=O)NC(=O)[C@@H]1OCCc2ccccc21.
What is the InChIKey of (1R)-N-[(2S)-2-methylbutyl]sulfonyl-3,4-dihydro-1H-isochromene-1-carboxamide?
The InChIKey is OOBNLDLNPLKIQZ-SMDDNHRTSA-N. The full InChI is InChI=1S/C15H21NO4S/c1-3-11(2)10-21(18,19)16-15(17)14-13-7-5-4-6-12(13)8-9-20-14/h4-7,11,14H,3,8-10H2,1-2H3,(H,16,17)/t11-,14+/m0/s1.
What are the key properties of (1R)-N-[(2S)-2-methylbutyl]sulfonyl-3,4-dihydro-1H-isochromene-1-carboxamide?
(1R)-N-[(2S)-2-methylbutyl]sulfonyl-3,4-dihydro-1H-isochromene-1-carboxamide has a molecular weight of 311.40 g/mol, XLogP of 1.79, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-N-[(2S)-2-methylbutyl]sulfonyl-3,4-dihydro-1H-isochromene-1-carboxamide is sourced from PubChem (CID 99714701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).