N-(1,1-dioxothiolan-3-yl)-N-[(4-propoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C23H27NO6S — CID 18818253

IUPACN-(1,1-dioxothiolan-3-yl)-N-[(4-propoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCCCOc1ccc(CN(C(=O)C2COc3ccccc3O2)C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C23H27NO6S/c1-2-12-28-19-9-7-17(8-10-19)14-24(18-11-13-31(26,27)16-18)23(25)22-15-29-20-5-3-4-6-21(20)30-22/h3-10,18,22H,2,11-16H2,1H3
InChIKeyBKUSBLQGFPDKEB-UHFFFAOYSA-N
MW445.54 g/mol
LogP2.83
Rot. Bonds7

About N-(1,1-dioxothiolan-3-yl)-N-[(4-propoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

N-(1,1-dioxothiolan-3-yl)-N-[(4-propoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 18818253) has the molecular formula C23H27NO6S and a molecular weight of 445.54 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-N-[(4-propoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-N-[(4-propoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID18818253
Molecular FormulaC23H27NO6S
Molecular Weight445.54 g/mol
Exact Mass445.16
IUPAC NameN-(1,1-dioxothiolan-3-yl)-N-[(4-propoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCCCOc1ccc(CN(C(=O)C2COc3ccccc3O2)C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C23H27NO6S/c1-2-12-28-19-9-7-17(8-10-19)14-24(18-11-13-31(26,27)16-18)23(25)22-15-29-20-5-3-4-6-21(20)30-22/h3-10,18,22H,2,11-16H2,1H3
InChIKeyBKUSBLQGFPDKEB-UHFFFAOYSA-N
XLogP2.83
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.54
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze N-(1,1-dioxothiolan-3-yl)-N-[(4-propoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide with MolForge

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Related Compounds

(3S)-N-[[4-(dimethylamino)phenyl]methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 1281529
(3S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 40654152
(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-[(3R)-1,1-dioxothiolan-3-yl]-N-[(3-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 39835672
N-[(3R)-1,1-dioxothiolan-3-yl]-2-fluoro-N-[(4-propoxyphenyl)methyl]benzamide
CID 7124168
N-(1,1-dioxothiolan-3-yl)-2-fluoro-N-[(4-propoxyphenyl)methyl]benzamide
CID 11835453
(3S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-(naphthalen-1-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 39835680
N-(1,1-dioxothiolan-3-yl)-N-[(4-propoxyphenyl)methyl]naphthalene-1-carboxamide
CID 18818044
(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
2-(3,5-dimethylphenoxy)-N-(1,1-dioxothiolan-3-yl)-N-[(4-propoxyphenyl)methyl]acetamide
CID 18818102
N-(1,1-dioxothiolan-3-yl)-4-prop-2-enoxy-N-[(4-propoxyphenyl)methyl]benzamide
CID 18818019

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-[(4-propoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-[(4-propoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 18818253) is N-(1,1-dioxothiolan-3-yl)-N-[(4-propoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-N-[(4-propoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-N-[(4-propoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is CCCOc1ccc(CN(C(=O)C2COc3ccccc3O2)C2CCS(=O)(=O)C2)cc1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-N-[(4-propoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is BKUSBLQGFPDKEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO6S/c1-2-12-28-19-9-7-17(8-10-19)14-24(18-11-13-31(26,27)16-18)23(25)22-15-29-20-5-3-4-6-21(20)30-22/h3-10,18,22H,2,11-16H2,1H3.
What are the key properties of N-(1,1-dioxothiolan-3-yl)-N-[(4-propoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
N-(1,1-dioxothiolan-3-yl)-N-[(4-propoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 445.54 g/mol, XLogP of 2.83, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-N-[(4-propoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 18818253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).