2-(4-tert-butylphenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-phenylacetamide

C22H27NO4S — CID 8009492

IUPAC2-(4-tert-butylphenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-phenylacetamide
SMILESCC(C)(C)c1ccc(OCC(=O)N(c2ccccc2)[C@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C22H27NO4S/c1-22(2,3)17-9-11-20(12-10-17)27-15-21(24)23(18-7-5-4-6-8-18)19-13-14-28(25,26)16-19/h4-12,19H,13-16H2,1-3H3/t19-/m0/s1
InChIKeyRLNSXQYQJYXEMV-IBGZPJMESA-N
MW401.53 g/mol
LogP3.58
Rot. Bonds5

About 2-(4-tert-butylphenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-phenylacetamide

2-(4-tert-butylphenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-phenylacetamide (PubChem CID 8009492) has the molecular formula C22H27NO4S and a molecular weight of 401.53 g/mol. Its IUPAC name is 2-(4-tert-butylphenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-phenylacetamide.

Molecular Properties

Compound Name2-(4-tert-butylphenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-phenylacetamide
PubChem CID8009492
Molecular FormulaC22H27NO4S
Molecular Weight401.53 g/mol
Exact Mass401.17
IUPAC Name2-(4-tert-butylphenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-phenylacetamide
SMILESCC(C)(C)c1ccc(OCC(=O)N(c2ccccc2)[C@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C22H27NO4S/c1-22(2,3)17-9-11-20(12-10-17)27-15-21(24)23(18-7-5-4-6-8-18)19-13-14-28(25,26)16-19/h4-12,19H,13-16H2,1-3H3/t19-/m0/s1
InChIKeyRLNSXQYQJYXEMV-IBGZPJMESA-N
XLogP3.58
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.53
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-fluorophenoxy)-N-phenylacetamide
CID 7817842
2-(4-chlorophenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-phenylacetamide
CID 7816188
2-[4-(4-cyanophenyl)phenoxy]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-phenylacetamide
CID 40986236
2-(3-chlorophenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-phenylacetamide
CID 7818841
2-(3-chloro-4-fluorophenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-phenylacetamide
CID 7751035
methyl 2-[2-(N-[(3S)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethoxy]benzoate
CID 7763982
[2-(N-[(3S)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethyl] 2-methoxyacetate
CID 8015354
N-[(3R)-1,1-dioxothiolan-3-yl]-2-(3-nitrophenoxy)-N-phenylacetamide
CID 7864995
2-(4-tert-butylphenoxy)-N-[[4-(dimethylamino)phenyl]methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 41065197
[2-(N-[(3S)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethyl] cyclopropanecarboxylate
CID 7863244
2-(4-tert-butylphenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 40961851
2-(2,4-dichlorophenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-phenylacetamide
CID 7503891

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-phenylacetamide?
The IUPAC name of 2-(4-tert-butylphenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-phenylacetamide (CID 8009492) is 2-(4-tert-butylphenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-phenylacetamide.
What is the SMILES notation for 2-(4-tert-butylphenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-phenylacetamide?
The canonical SMILES for 2-(4-tert-butylphenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-phenylacetamide is CC(C)(C)c1ccc(OCC(=O)N(c2ccccc2)[C@H]2CCS(=O)(=O)C2)cc1.
What is the InChIKey of 2-(4-tert-butylphenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-phenylacetamide?
The InChIKey is RLNSXQYQJYXEMV-IBGZPJMESA-N. The full InChI is InChI=1S/C22H27NO4S/c1-22(2,3)17-9-11-20(12-10-17)27-15-21(24)23(18-7-5-4-6-8-18)19-13-14-28(25,26)16-19/h4-12,19H,13-16H2,1-3H3/t19-/m0/s1.
What are the key properties of 2-(4-tert-butylphenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-phenylacetamide?
2-(4-tert-butylphenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-phenylacetamide has a molecular weight of 401.53 g/mol, XLogP of 3.58, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-phenylacetamide is sourced from PubChem (CID 8009492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).