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

C23H27NO5S — CID 3802036

IUPACN-(1,1-dioxothiolan-3-yl)-N-[(4-propan-2-ylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCC(C)c1ccc(CN(C(=O)C2COc3ccccc3O2)C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C23H27NO5S/c1-16(2)18-9-7-17(8-10-18)13-24(19-11-12-30(26,27)15-19)23(25)22-14-28-20-5-3-4-6-21(20)29-22/h3-10,16,19,22H,11-15H2,1-2H3
InChIKeyCHRHKOKSIANFTL-UHFFFAOYSA-N
MW429.54 g/mol
LogP3.17
Rot. Bonds5

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

N-(1,1-dioxothiolan-3-yl)-N-[(4-propan-2-ylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 3802036) has the molecular formula C23H27NO5S and a molecular weight of 429.54 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-N-[(4-propan-2-ylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-N-[(4-propan-2-ylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID3802036
Molecular FormulaC23H27NO5S
Molecular Weight429.54 g/mol
Exact Mass429.16
IUPAC NameN-(1,1-dioxothiolan-3-yl)-N-[(4-propan-2-ylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCC(C)c1ccc(CN(C(=O)C2COc3ccccc3O2)C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C23H27NO5S/c1-16(2)18-9-7-17(8-10-18)13-24(19-11-12-30(26,27)15-19)23(25)22-14-28-20-5-3-4-6-21(20)29-22/h3-10,16,19,22H,11-15H2,1-2H3
InChIKeyCHRHKOKSIANFTL-UHFFFAOYSA-N
XLogP3.17
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.54
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-(dimethylamino)benzyl]-N-(1,1-dioxidotetrahydrothiophen-3-yl)-2,3-dihydro-1,4-benzodioxine-2-carboxamide
CID 662867
N-(1,1-dioxidotetrahydrothiophen-3-yl)-2-(4-ethylphenoxy)-N-[4-(propan-2-yl)benzyl]acetamide
CID 4370898
N-benzyl-N-(1,1-dioxidotetrahydrothiophen-3-yl)-2-(4-ethylphenoxy)acetamide
CID 4551957
N-benzyl-N-(1,1-dioxidotetrahydrothiophen-3-yl)-2-(4-ethylphenoxy)propanamide
CID 3789363
2-(2,6-dimethylphenoxy)-N-(1,1-dioxidotetrahydrothiophen-3-yl)-N-(4-ethylbenzyl)acetamide
CID 3741744
N-(1,1-dioxidotetrahydrothiophen-3-yl)-2-(2-methylphenoxy)-N-[4-(propan-2-yl)benzyl]acetamide
CID 3797536
N-(1,1-dioxidotetrahydrothiophen-3-yl)-2-(4-ethylphenoxy)-N-(4-methoxybenzyl)acetamide
CID 2944792
N-(1,1-dioxidotetrahydrothiophen-3-yl)-N-(4-methoxybenzyl)-2-(2-methoxyphenoxy)acetamide
CID 3703782
N-(3,4-dimethoxybenzyl)-2-(3,4-dimethylphenoxy)-N-(1,1-dioxidotetrahydrothiophen-3-yl)acetamide
CID 4679842
N-benzyl-N-methyl-2-(pyrrolidine-1-carbonyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 20944912
N-(1,1-dioxidotetrahydrothiophen-3-yl)-2-(4-fluorophenoxy)-N-[4-(propan-2-yl)benzyl]acetamide
CID 4678248
N-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-propan-2-ylphenoxy)acetamide
CID 7472104

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-[(4-propan-2-ylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-[(4-propan-2-ylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 3802036) is N-(1,1-dioxothiolan-3-yl)-N-[(4-propan-2-ylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-N-[(4-propan-2-ylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-N-[(4-propan-2-ylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is CC(C)c1ccc(CN(C(=O)C2COc3ccccc3O2)C2CCS(=O)(=O)C2)cc1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-N-[(4-propan-2-ylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is CHRHKOKSIANFTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO5S/c1-16(2)18-9-7-17(8-10-18)13-24(19-11-12-30(26,27)15-19)23(25)22-14-28-20-5-3-4-6-21(20)29-22/h3-10,16,19,22H,11-15H2,1-2H3.
What are the key properties of N-(1,1-dioxothiolan-3-yl)-N-[(4-propan-2-ylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
N-(1,1-dioxothiolan-3-yl)-N-[(4-propan-2-ylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 429.54 g/mol, XLogP of 3.17, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-N-[(4-propan-2-ylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 3802036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).