4-[(4-tert-butylphenoxy)methyl]-N-(1,1-dioxothiolan-3-yl)-N-propylbenzamide

C25H33NO4S — CID 112792192

IUPAC4-[(4-tert-butylphenoxy)methyl]-N-(1,1-dioxothiolan-3-yl)-N-propylbenzamide
SMILESCCCN(C(=O)c1ccc(COc2ccc(C(C)(C)C)cc2)cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C25H33NO4S/c1-5-15-26(22-14-16-31(28,29)18-22)24(27)20-8-6-19(7-9-20)17-30-23-12-10-21(11-13-23)25(2,3)4/h6-13,22H,5,14-18H2,1-4H3
InChIKeyGHNCKUWNOIAWLX-UHFFFAOYSA-N
MW443.61 g/mol
LogP4.60
Rot. Bonds7

About 4-[(4-tert-butylphenoxy)methyl]-N-(1,1-dioxothiolan-3-yl)-N-propylbenzamide

4-[(4-tert-butylphenoxy)methyl]-N-(1,1-dioxothiolan-3-yl)-N-propylbenzamide (PubChem CID 112792192) has the molecular formula C25H33NO4S and a molecular weight of 443.61 g/mol. Its IUPAC name is 4-[(4-tert-butylphenoxy)methyl]-N-(1,1-dioxothiolan-3-yl)-N-propylbenzamide.

Molecular Properties

Compound Name4-[(4-tert-butylphenoxy)methyl]-N-(1,1-dioxothiolan-3-yl)-N-propylbenzamide
PubChem CID112792192
Molecular FormulaC25H33NO4S
Molecular Weight443.61 g/mol
Exact Mass443.21
IUPAC Name4-[(4-tert-butylphenoxy)methyl]-N-(1,1-dioxothiolan-3-yl)-N-propylbenzamide
SMILESCCCN(C(=O)c1ccc(COc2ccc(C(C)(C)C)cc2)cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C25H33NO4S/c1-5-15-26(22-14-16-31(28,29)18-22)24(27)20-8-6-19(7-9-20)17-30-23-12-10-21(11-13-23)25(2,3)4/h6-13,22H,5,14-18H2,1-4H3
InChIKeyGHNCKUWNOIAWLX-UHFFFAOYSA-N
XLogP4.60
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.61
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-tert-butylphenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-4-methoxybenzamide
CID 27309111
4-tert-butyl-N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)benzamide
CID 3791295
4-(acetamidomethyl)-N-(1,1-dioxothiolan-3-yl)-N-propylbenzamide
CID 43030759
N-(1,1-dioxothiolan-3-yl)-2-(4-ethoxyphenyl)-N-propylacetamide
CID 78789041
4-butoxy-N-[[4-(dimethylamino)phenyl]methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]benzamide
CID 40963965
4-tert-butyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-propan-2-ylphenyl)methyl]benzamide
CID 7499141
N-(1,1-dioxothiolan-3-yl)-N-propyl-4-(trifluoromethylsulfonyl)benzamide
CID 55573266
2-(4-acetylphenoxy)-N-(1,1-dioxothiolan-3-yl)-N-propylacetamide
CID 55327740
N-[(4-chlorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-4-ethoxybenzamide
CID 7472329
2-(4-tert-butylphenoxy)-N-[[4-(dimethylamino)phenyl]methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 41065197
N-butyl-N-(1,1-dioxothiolan-3-yl)-4-propan-2-yloxybenzamide
CID 18573555
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 4-[(4-tert-butylphenoxy)methyl]-N-(1,1-dioxothiolan-3-yl)-N-propylbenzamide?
The IUPAC name of 4-[(4-tert-butylphenoxy)methyl]-N-(1,1-dioxothiolan-3-yl)-N-propylbenzamide (CID 112792192) is 4-[(4-tert-butylphenoxy)methyl]-N-(1,1-dioxothiolan-3-yl)-N-propylbenzamide.
What is the SMILES notation for 4-[(4-tert-butylphenoxy)methyl]-N-(1,1-dioxothiolan-3-yl)-N-propylbenzamide?
The canonical SMILES for 4-[(4-tert-butylphenoxy)methyl]-N-(1,1-dioxothiolan-3-yl)-N-propylbenzamide is CCCN(C(=O)c1ccc(COc2ccc(C(C)(C)C)cc2)cc1)C1CCS(=O)(=O)C1.
What is the InChIKey of 4-[(4-tert-butylphenoxy)methyl]-N-(1,1-dioxothiolan-3-yl)-N-propylbenzamide?
The InChIKey is GHNCKUWNOIAWLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33NO4S/c1-5-15-26(22-14-16-31(28,29)18-22)24(27)20-8-6-19(7-9-20)17-30-23-12-10-21(11-13-23)25(2,3)4/h6-13,22H,5,14-18H2,1-4H3.
What are the key properties of 4-[(4-tert-butylphenoxy)methyl]-N-(1,1-dioxothiolan-3-yl)-N-propylbenzamide?
4-[(4-tert-butylphenoxy)methyl]-N-(1,1-dioxothiolan-3-yl)-N-propylbenzamide has a molecular weight of 443.61 g/mol, XLogP of 4.60, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-tert-butylphenoxy)methyl]-N-(1,1-dioxothiolan-3-yl)-N-propylbenzamide is sourced from PubChem (CID 112792192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).