N-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-propan-2-ylphenoxy)acetamide

C22H27NO4S — CID 7472104

IUPACN-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-propan-2-ylphenoxy)acetamide
SMILESCC(C)c1ccc(OCC(=O)N(Cc2ccccc2)[C@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C22H27NO4S/c1-17(2)19-8-10-21(11-9-19)27-15-22(24)23(14-18-6-4-3-5-7-18)20-12-13-28(25,26)16-20/h3-11,17,20H,12-16H2,1-2H3/t20-/m0/s1
InChIKeyLDTNBMGSKDFRCL-FQEVSTJZSA-N
MW401.53 g/mol
LogP3.40
Rot. Bonds7

About N-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-propan-2-ylphenoxy)acetamide

N-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-propan-2-ylphenoxy)acetamide (PubChem CID 7472104) has the molecular formula C22H27NO4S and a molecular weight of 401.53 g/mol. Its IUPAC name is N-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-propan-2-ylphenoxy)acetamide.

Molecular Properties

Compound NameN-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-propan-2-ylphenoxy)acetamide
PubChem CID7472104
Molecular FormulaC22H27NO4S
Molecular Weight401.53 g/mol
Exact Mass401.17
IUPAC NameN-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-propan-2-ylphenoxy)acetamide
SMILESCC(C)c1ccc(OCC(=O)N(Cc2ccccc2)[C@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C22H27NO4S/c1-17(2)19-8-10-21(11-9-19)27-15-22(24)23(14-18-6-4-3-5-7-18)20-12-13-28(25,26)16-20/h3-11,17,20H,12-16H2,1-2H3/t20-/m0/s1
InChIKeyLDTNBMGSKDFRCL-FQEVSTJZSA-N
XLogP3.40
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.53
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-propan-2-ylphenoxy)acetamide?
The IUPAC name of N-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-propan-2-ylphenoxy)acetamide (CID 7472104) is N-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-propan-2-ylphenoxy)acetamide.
What is the SMILES notation for N-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-propan-2-ylphenoxy)acetamide?
The canonical SMILES for N-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-propan-2-ylphenoxy)acetamide is CC(C)c1ccc(OCC(=O)N(Cc2ccccc2)[C@H]2CCS(=O)(=O)C2)cc1.
What is the InChIKey of N-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-propan-2-ylphenoxy)acetamide?
The InChIKey is LDTNBMGSKDFRCL-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H27NO4S/c1-17(2)19-8-10-21(11-9-19)27-15-22(24)23(14-18-6-4-3-5-7-18)20-12-13-28(25,26)16-20/h3-11,17,20H,12-16H2,1-2H3/t20-/m0/s1.
What are the key properties of N-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-propan-2-ylphenoxy)acetamide?
N-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-propan-2-ylphenoxy)acetamide has a molecular weight of 401.53 g/mol, XLogP of 3.40, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-propan-2-ylphenoxy)acetamide is sourced from PubChem (CID 7472104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).