2-[(1S)-3,4-dihydro-1H-isochromen-1-yl]-N-(2-methylpropylsulfonyl)acetamide

C15H21NO4S — CID 99234418

IUPAC2-[(1S)-3,4-dihydro-1H-isochromen-1-yl]-N-(2-methylpropylsulfonyl)acetamide
SMILESCC(C)CS(=O)(=O)NC(=O)C[C@@H]1OCCc2ccccc21
InChIInChI=1S/C15H21NO4S/c1-11(2)10-21(18,19)16-15(17)9-14-13-6-4-3-5-12(13)7-8-20-14/h3-6,11,14H,7-10H2,1-2H3,(H,16,17)/t14-/m0/s1
InChIKeyMTTQFPCQEKQEDW-AWEZNQCLSA-N
MW311.40 g/mol
LogP1.79
Rot. Bonds5

About 2-[(1S)-3,4-dihydro-1H-isochromen-1-yl]-N-(2-methylpropylsulfonyl)acetamide

2-[(1S)-3,4-dihydro-1H-isochromen-1-yl]-N-(2-methylpropylsulfonyl)acetamide (PubChem CID 99234418) has the molecular formula C15H21NO4S and a molecular weight of 311.40 g/mol. Its IUPAC name is 2-[(1S)-3,4-dihydro-1H-isochromen-1-yl]-N-(2-methylpropylsulfonyl)acetamide.

Molecular Properties

Compound Name2-[(1S)-3,4-dihydro-1H-isochromen-1-yl]-N-(2-methylpropylsulfonyl)acetamide
PubChem CID99234418
Molecular FormulaC15H21NO4S
Molecular Weight311.40 g/mol
Exact Mass311.12
IUPAC Name2-[(1S)-3,4-dihydro-1H-isochromen-1-yl]-N-(2-methylpropylsulfonyl)acetamide
SMILESCC(C)CS(=O)(=O)NC(=O)C[C@@H]1OCCc2ccccc21
InChIInChI=1S/C15H21NO4S/c1-11(2)10-21(18,19)16-15(17)9-14-13-6-4-3-5-12(13)7-8-20-14/h3-6,11,14H,7-10H2,1-2H3,(H,16,17)/t14-/m0/s1
InChIKeyMTTQFPCQEKQEDW-AWEZNQCLSA-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

N-(cyclopentylmethylsulfonyl)-2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]acetamide
CID 99564459
2-(3,4-dihydro-1H-isochromen-1-yl)-N-[2-(methylamino)propyl]acetamide;hydrochloride
CID 120826800
1-(3,4-dihydro-1H-isochromen-1-yl)-3,4-dimethylpentan-2-one
CID 114977062
3-amino-1-(3,4-dihydro-1H-isochromen-1-yl)-5-methylhexan-2-one
CID 116553580
2-[[2-(3,4-dihydro-1H-isochromen-1-yl)acetyl]amino]-2-methylbutanoic acid
CID 119199061
N-(1-amino-2-methylpropan-2-yl)-2-(3,4-dihydro-1H-isochromen-1-yl)acetamide
CID 119524618
methyl 3-(3,4-dihydro-1H-isochromen-1-ylmethylsulfonyl)-2-methylpropanoate
CID 66112919
(1R)-N-[(2S)-2-methylbutyl]sulfonyl-3,4-dihydro-1H-isochromene-1-carboxamide
CID 99714701
2-[(1S)-3,4-dihydro-1H-isochromen-1-yl]-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]acetamide
CID 99107193
2-cyclopropyl-2-[[2-(3,4-dihydro-1H-isochromen-1-yl)acetyl]amino]acetic acid
CID 119213291
N-(3-aminopropyl)-2-(3,4-dihydro-1H-isochromen-1-yl)acetamide
CID 119408439
2-(3,4-dihydro-1H-isochromen-1-yl)-N-[(4-hydroxy-1-propan-2-ylpiperidin-4-yl)methyl]acetamide
CID 71850746

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-3,4-dihydro-1H-isochromen-1-yl]-N-(2-methylpropylsulfonyl)acetamide?
The IUPAC name of 2-[(1S)-3,4-dihydro-1H-isochromen-1-yl]-N-(2-methylpropylsulfonyl)acetamide (CID 99234418) is 2-[(1S)-3,4-dihydro-1H-isochromen-1-yl]-N-(2-methylpropylsulfonyl)acetamide.
What is the SMILES notation for 2-[(1S)-3,4-dihydro-1H-isochromen-1-yl]-N-(2-methylpropylsulfonyl)acetamide?
The canonical SMILES for 2-[(1S)-3,4-dihydro-1H-isochromen-1-yl]-N-(2-methylpropylsulfonyl)acetamide is CC(C)CS(=O)(=O)NC(=O)C[C@@H]1OCCc2ccccc21.
What is the InChIKey of 2-[(1S)-3,4-dihydro-1H-isochromen-1-yl]-N-(2-methylpropylsulfonyl)acetamide?
The InChIKey is MTTQFPCQEKQEDW-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H21NO4S/c1-11(2)10-21(18,19)16-15(17)9-14-13-6-4-3-5-12(13)7-8-20-14/h3-6,11,14H,7-10H2,1-2H3,(H,16,17)/t14-/m0/s1.
What are the key properties of 2-[(1S)-3,4-dihydro-1H-isochromen-1-yl]-N-(2-methylpropylsulfonyl)acetamide?
2-[(1S)-3,4-dihydro-1H-isochromen-1-yl]-N-(2-methylpropylsulfonyl)acetamide 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 2-[(1S)-3,4-dihydro-1H-isochromen-1-yl]-N-(2-methylpropylsulfonyl)acetamide is sourced from PubChem (CID 99234418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).