(3S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-(naphthalen-1-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C24H23NO5S — CID 39835680

IUPAC(3S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-(naphthalen-1-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C([C@@H]1COc2ccccc2O1)N(Cc1cccc2ccccc12)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C24H23NO5S/c26-24(23-15-29-21-10-3-4-11-22(21)30-23)25(19-12-13-31(27,28)16-19)14-18-8-5-7-17-6-1-2-9-20(17)18/h1-11,19,23H,12-16H2/t19-,23+/m1/s1
InChIKeyWXBVCZDOCCTHEM-XXBNENTESA-N
MW437.52 g/mol
LogP3.20
Rot. Bonds4

About (3S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-(naphthalen-1-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide

(3S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-(naphthalen-1-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 39835680) has the molecular formula C24H23NO5S and a molecular weight of 437.52 g/mol. Its IUPAC name is (3S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-(naphthalen-1-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-(naphthalen-1-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID39835680
Molecular FormulaC24H23NO5S
Molecular Weight437.52 g/mol
Exact Mass437.13
IUPAC Name(3S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-(naphthalen-1-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C([C@@H]1COc2ccccc2O1)N(Cc1cccc2ccccc12)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C24H23NO5S/c26-24(23-15-29-21-10-3-4-11-22(21)30-23)25(19-12-13-31(27,28)16-19)14-18-8-5-7-17-6-1-2-9-20(17)18/h1-11,19,23H,12-16H2/t19-,23+/m1/s1
InChIKeyWXBVCZDOCCTHEM-XXBNENTESA-N
XLogP3.20
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.52
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 40654152
(3S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(3-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 39835672
(3R)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(5-methylfuran-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 35043550
(3S)-N-[[4-(dimethylamino)phenyl]methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 1281529
N-[(3R)-1,1-dioxothiolan-3-yl]-N-(naphthalen-1-ylmethyl)benzamide
CID 40851276
N-(1,1-dioxothiolan-3-yl)-N-[(4-propoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 18818253
(3R)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[[5-(4-fluorophenyl)furan-2-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 40893352
(3R)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[[5-(4-fluorophenyl)furan-2-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 40893354
4-bromo-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(naphthalen-1-ylmethyl)benzamide
CID 40851191
N-[(3R)-1,1-dioxothiolan-3-yl]-4-fluoro-N-(naphthalen-1-ylmethyl)benzamide
CID 40851165
N-[(3R)-1,1-dioxothiolan-3-yl]-2-fluoro-N-(naphthalen-1-ylmethyl)benzamide
CID 40851294
4-butyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(naphthalen-1-ylmethyl)cyclohexane-1-carboxamide
CID 40851178

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-(naphthalen-1-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of (3S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-(naphthalen-1-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 39835680) is (3S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-(naphthalen-1-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for (3S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-(naphthalen-1-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for (3S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-(naphthalen-1-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is O=C([C@@H]1COc2ccccc2O1)N(Cc1cccc2ccccc12)[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of (3S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-(naphthalen-1-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is WXBVCZDOCCTHEM-XXBNENTESA-N. The full InChI is InChI=1S/C24H23NO5S/c26-24(23-15-29-21-10-3-4-11-22(21)30-23)25(19-12-13-31(27,28)16-19)14-18-8-5-7-17-6-1-2-9-20(17)18/h1-11,19,23H,12-16H2/t19-,23+/m1/s1.
What are the key properties of (3S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-(naphthalen-1-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
(3S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-(naphthalen-1-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 437.52 g/mol, XLogP of 3.20, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-(naphthalen-1-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 39835680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).