3-(benzenesulfonyl)-N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-N-methylpropanamide

C20H23NO4S — CID 91626580

IUPAC3-(benzenesulfonyl)-N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-N-methylpropanamide
SMILESCN(CC1Cc2ccccc2CO1)C(=O)CCS(=O)(=O)c1ccccc1
InChIInChI=1S/C20H23NO4S/c1-21(14-18-13-16-7-5-6-8-17(16)15-25-18)20(22)11-12-26(23,24)19-9-3-2-4-10-19/h2-10,18H,11-15H2,1H3
InChIKeyLVGBTXUQTGESNO-UHFFFAOYSA-N
MW373.47 g/mol
LogP2.45
Rot. Bonds6

About 3-(benzenesulfonyl)-N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-N-methylpropanamide

3-(benzenesulfonyl)-N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-N-methylpropanamide (PubChem CID 91626580) has the molecular formula C20H23NO4S and a molecular weight of 373.47 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-N-methylpropanamide.

Molecular Properties

Compound Name3-(benzenesulfonyl)-N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-N-methylpropanamide
PubChem CID91626580
Molecular FormulaC20H23NO4S
Molecular Weight373.47 g/mol
Exact Mass373.13
IUPAC Name3-(benzenesulfonyl)-N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-N-methylpropanamide
SMILESCN(CC1Cc2ccccc2CO1)C(=O)CCS(=O)(=O)c1ccccc1
InChIInChI=1S/C20H23NO4S/c1-21(14-18-13-16-7-5-6-8-17(16)15-25-18)20(22)11-12-26(23,24)19-9-3-2-4-10-19/h2-10,18H,11-15H2,1H3
InChIKeyLVGBTXUQTGESNO-UHFFFAOYSA-N
XLogP2.45
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.47
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(4-Fluorophenyl)morpholin-4-yl]-2-methylsulfonylpropan-1-one
CID 45826682
1-(4-(((4-Fluorobenzyl)oxy)methyl)piperidin-1-yl)-3-(phenylsulfonyl)propan-1-one
CID 71784886
3-(benzenesulfonyl)-N-[2-(2-fluorophenyl)-2-methoxypropyl]propanamide
CID 90599180
N-[(R)-2-methoxy-2-(o-tolyl)ethyl]3-(phenylsulfonyl)propionamide
CID 97553626
3-(p-mesylphenyl)-1-[(R)-2-phenyl-4-morpholinyl]-1-propanone
CID 100698965
N-[2-(4-Fluorobenzenesulfonyl)ethyl]-3,4-dihydro-1H-2-benzopyran-1-carboxamide
CID 46977615
3-(Phenylsulfonyl)-1-(2-(4-(trifluoromethyl)phenyl)morpholino)propan-1-one
CID 56763891
3-(benzenesulfonyl)-1-[(2R)-2-[4-(trifluoromethyl)phenyl]morpholin-4-yl]propan-1-one
CID 95366946
(3-methoxy-1,1-dioxothietan-3-yl)-[(2R)-2-(2-methylphenyl)morpholin-4-yl]methanone
CID 171353886
4-(4-Fluorophenyl)-3-[(4-methylsulfonylphenyl)methoxy]piperidine-1-carboxylate
CID 22127927
1-[(2S)-2-(4-fluorophenyl)morpholin-4-yl]-3-(4-methylphenyl)sulfonylpropan-1-one
CID 37435663
1-[(2R)-2-(4-fluorophenyl)morpholin-4-yl]-3-(4-methylphenyl)sulfonylpropan-1-one
CID 37435664

Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-N-methylpropanamide?
The IUPAC name of 3-(benzenesulfonyl)-N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-N-methylpropanamide (CID 91626580) is 3-(benzenesulfonyl)-N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-N-methylpropanamide.
What is the SMILES notation for 3-(benzenesulfonyl)-N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-N-methylpropanamide?
The canonical SMILES for 3-(benzenesulfonyl)-N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-N-methylpropanamide is CN(CC1Cc2ccccc2CO1)C(=O)CCS(=O)(=O)c1ccccc1.
What is the InChIKey of 3-(benzenesulfonyl)-N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-N-methylpropanamide?
The InChIKey is LVGBTXUQTGESNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO4S/c1-21(14-18-13-16-7-5-6-8-17(16)15-25-18)20(22)11-12-26(23,24)19-9-3-2-4-10-19/h2-10,18H,11-15H2,1H3.
What are the key properties of 3-(benzenesulfonyl)-N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-N-methylpropanamide?
3-(benzenesulfonyl)-N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-N-methylpropanamide has a molecular weight of 373.47 g/mol, XLogP of 2.45, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-N-methylpropanamide is sourced from PubChem (CID 91626580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).