N-(1,1-dioxothiolan-3-yl)-2-(2-nitrophenoxy)-N-[(4-propan-2-ylphenyl)methyl]acetamide

C22H26N2O6S — CID 3361975

IUPACN-(1,1-dioxothiolan-3-yl)-2-(2-nitrophenoxy)-N-[(4-propan-2-ylphenyl)methyl]acetamide
SMILESCC(C)c1ccc(CN(C(=O)COc2ccccc2[N+](=O)[O-])C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C22H26N2O6S/c1-16(2)18-9-7-17(8-10-18)13-23(19-11-12-31(28,29)15-19)22(25)14-30-21-6-4-3-5-20(21)24(26)27/h3-10,16,19H,11-15H2,1-2H3
InChIKeyZGSZDZJFKDBLBG-UHFFFAOYSA-N
MW446.53 g/mol
LogP3.31
Rot. Bonds8

About N-(1,1-dioxothiolan-3-yl)-2-(2-nitrophenoxy)-N-[(4-propan-2-ylphenyl)methyl]acetamide

N-(1,1-dioxothiolan-3-yl)-2-(2-nitrophenoxy)-N-[(4-propan-2-ylphenyl)methyl]acetamide (PubChem CID 3361975) has the molecular formula C22H26N2O6S and a molecular weight of 446.53 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-2-(2-nitrophenoxy)-N-[(4-propan-2-ylphenyl)methyl]acetamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-2-(2-nitrophenoxy)-N-[(4-propan-2-ylphenyl)methyl]acetamide
PubChem CID3361975
Molecular FormulaC22H26N2O6S
Molecular Weight446.53 g/mol
Exact Mass446.15
IUPAC NameN-(1,1-dioxothiolan-3-yl)-2-(2-nitrophenoxy)-N-[(4-propan-2-ylphenyl)methyl]acetamide
SMILESCC(C)c1ccc(CN(C(=O)COc2ccccc2[N+](=O)[O-])C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C22H26N2O6S/c1-16(2)18-9-7-17(8-10-18)13-23(19-11-12-31(28,29)15-19)22(25)14-30-21-6-4-3-5-20(21)24(26)27/h3-10,16,19H,11-15H2,1-2H3
InChIKeyZGSZDZJFKDBLBG-UHFFFAOYSA-N
XLogP3.31
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(2-nitrophenoxy)acetamide
CID 7560807
N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-2-(2-nitrophenoxy)acetamide
CID 3352715
N-(1,1-dioxothiolan-3-yl)-N-[(4-ethoxyphenyl)methyl]-2-(2-nitrophenoxy)acetamide
CID 18817879
N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-nitrophenoxy)-N-[(4-propan-2-ylphenyl)methyl]acetamide
CID 41020030
N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-fluorophenyl)methyl]-2-(4-propan-2-ylphenoxy)acetamide
CID 35525279
N-[(3R)-1,1-dioxothiolan-3-yl]-2-(4-fluorophenoxy)-N-[(4-propan-2-ylphenyl)methyl]acetamide
CID 7123356
N-(1,1-dioxothiolan-3-yl)-2-(5-methyl-2-propan-2-ylphenoxy)-N-[(4-propan-2-ylphenyl)methyl]acetamide
CID 3363405
N-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(2-nitro-3-pyridinyl)oxy]acetamide
CID 8643713
4-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-3-nitro-N-[(4-propan-2-ylphenyl)methyl]benzamide
CID 41019642
N-[(3S)-1,1-dioxothiolan-3-yl]-4-nitro-N-[(4-propan-2-ylphenyl)methyl]benzamide
CID 7509760
N-(1,1-dioxothiolan-3-yl)-N-[(4-fluorophenyl)methyl]-2-(2-methylphenoxy)acetamide
CID 18817893
N-cyclopropyl-2-(2-hydroxyphenoxy)-N-[(4-propan-2-ylphenyl)methyl]acetamide
CID 78813389

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-(2-nitrophenoxy)-N-[(4-propan-2-ylphenyl)methyl]acetamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-(2-nitrophenoxy)-N-[(4-propan-2-ylphenyl)methyl]acetamide (CID 3361975) is N-(1,1-dioxothiolan-3-yl)-2-(2-nitrophenoxy)-N-[(4-propan-2-ylphenyl)methyl]acetamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-2-(2-nitrophenoxy)-N-[(4-propan-2-ylphenyl)methyl]acetamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-2-(2-nitrophenoxy)-N-[(4-propan-2-ylphenyl)methyl]acetamide is CC(C)c1ccc(CN(C(=O)COc2ccccc2[N+](=O)[O-])C2CCS(=O)(=O)C2)cc1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-2-(2-nitrophenoxy)-N-[(4-propan-2-ylphenyl)methyl]acetamide?
The InChIKey is ZGSZDZJFKDBLBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O6S/c1-16(2)18-9-7-17(8-10-18)13-23(19-11-12-31(28,29)15-19)22(25)14-30-21-6-4-3-5-20(21)24(26)27/h3-10,16,19H,11-15H2,1-2H3.
What are the key properties of N-(1,1-dioxothiolan-3-yl)-2-(2-nitrophenoxy)-N-[(4-propan-2-ylphenyl)methyl]acetamide?
N-(1,1-dioxothiolan-3-yl)-2-(2-nitrophenoxy)-N-[(4-propan-2-ylphenyl)methyl]acetamide has a molecular weight of 446.53 g/mol, XLogP of 3.31, 8 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)-2-(2-nitrophenoxy)-N-[(4-propan-2-ylphenyl)methyl]acetamide is sourced from PubChem (CID 3361975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).