1-[(1S)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2,3-dihydro-1H-isoindole-5-carboxamide

C19H22N2O4S — CID 140713983

IUPAC1-[(1S)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2,3-dihydro-1H-isoindole-5-carboxamide
SMILESCCS(=O)(=O)c1ccc([C@H](CO)C2NCc3cc(C(N)=O)ccc32)cc1
InChIInChI=1S/C19H22N2O4S/c1-2-26(24,25)15-6-3-12(4-7-15)17(11-22)18-16-8-5-13(19(20)23)9-14(16)10-21-18/h3-9,17-18,21-22H,2,10-11H2,1H3,(H2,20,23)/t17-,18?/m0/s1
InChIKeyFZIXTOFMIYQZMJ-ZENAZSQFSA-N
MW374.46 g/mol
LogP1.50
Rot. Bonds6

About 1-[(1S)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2,3-dihydro-1H-isoindole-5-carboxamide

1-[(1S)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2,3-dihydro-1H-isoindole-5-carboxamide (PubChem CID 140713983) has the molecular formula C19H22N2O4S and a molecular weight of 374.46 g/mol. Its IUPAC name is 1-[(1S)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2,3-dihydro-1H-isoindole-5-carboxamide.

Molecular Properties

Compound Name1-[(1S)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2,3-dihydro-1H-isoindole-5-carboxamide
PubChem CID140713983
Molecular FormulaC19H22N2O4S
Molecular Weight374.46 g/mol
Exact Mass374.13
IUPAC Name1-[(1S)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2,3-dihydro-1H-isoindole-5-carboxamide
SMILESCCS(=O)(=O)c1ccc([C@H](CO)C2NCc3cc(C(N)=O)ccc32)cc1
InChIInChI=1S/C19H22N2O4S/c1-2-26(24,25)15-6-3-12(4-7-15)17(11-22)18-16-8-5-13(19(20)23)9-14(16)10-21-18/h3-9,17-18,21-22H,2,10-11H2,1H3,(H2,20,23)/t17-,18?/m0/s1
InChIKeyFZIXTOFMIYQZMJ-ZENAZSQFSA-N
XLogP1.50
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.46
LogP ≤ 51.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2,3-dihydro-1H-isoindole-5-carboxamide?
The IUPAC name of 1-[(1S)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2,3-dihydro-1H-isoindole-5-carboxamide (CID 140713983) is 1-[(1S)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2,3-dihydro-1H-isoindole-5-carboxamide.
What is the SMILES notation for 1-[(1S)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2,3-dihydro-1H-isoindole-5-carboxamide?
The canonical SMILES for 1-[(1S)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2,3-dihydro-1H-isoindole-5-carboxamide is CCS(=O)(=O)c1ccc([C@H](CO)C2NCc3cc(C(N)=O)ccc32)cc1.
What is the InChIKey of 1-[(1S)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2,3-dihydro-1H-isoindole-5-carboxamide?
The InChIKey is FZIXTOFMIYQZMJ-ZENAZSQFSA-N. The full InChI is InChI=1S/C19H22N2O4S/c1-2-26(24,25)15-6-3-12(4-7-15)17(11-22)18-16-8-5-13(19(20)23)9-14(16)10-21-18/h3-9,17-18,21-22H,2,10-11H2,1H3,(H2,20,23)/t17-,18?/m0/s1.
What are the key properties of 1-[(1S)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2,3-dihydro-1H-isoindole-5-carboxamide?
1-[(1S)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2,3-dihydro-1H-isoindole-5-carboxamide has a molecular weight of 374.46 g/mol, XLogP of 1.50, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2,3-dihydro-1H-isoindole-5-carboxamide is sourced from PubChem (CID 140713983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).