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

C22H26N2O6S — CID 41020030

IUPACN-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-nitrophenoxy)-N-[(4-propan-2-ylphenyl)methyl]acetamide
SMILESCC(C)c1ccc(CN(C(=O)COc2ccc([N+](=O)[O-])cc2)[C@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C22H26N2O6S/c1-16(2)18-5-3-17(4-6-18)13-23(20-11-12-31(28,29)15-20)22(25)14-30-21-9-7-19(8-10-21)24(26)27/h3-10,16,20H,11-15H2,1-2H3/t20-/m0/s1
InChIKeyMPIMLGVMWHOTQW-FQEVSTJZSA-N
MW446.53 g/mol
LogP3.31
Rot. Bonds8

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

N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-nitrophenoxy)-N-[(4-propan-2-ylphenyl)methyl]acetamide (PubChem CID 41020030) has the molecular formula C22H26N2O6S and a molecular weight of 446.53 g/mol. Its IUPAC name is N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-nitrophenoxy)-N-[(4-propan-2-ylphenyl)methyl]acetamide.

Molecular Properties

Compound NameN-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-nitrophenoxy)-N-[(4-propan-2-ylphenyl)methyl]acetamide
PubChem CID41020030
Molecular FormulaC22H26N2O6S
Molecular Weight446.53 g/mol
Exact Mass446.15
IUPAC NameN-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-nitrophenoxy)-N-[(4-propan-2-ylphenyl)methyl]acetamide
SMILESCC(C)c1ccc(CN(C(=O)COc2ccc([N+](=O)[O-])cc2)[C@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C22H26N2O6S/c1-16(2)18-5-3-17(4-6-18)13-23(20-11-12-31(28,29)15-20)22(25)14-30-21-9-7-19(8-10-21)24(26)27/h3-10,16,20H,11-15H2,1-2H3/t20-/m0/s1
InChIKeyMPIMLGVMWHOTQW-FQEVSTJZSA-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-[(4-chlorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-nitrophenoxy)acetamide
CID 41032339
N-[(3R)-1,1-dioxothiolan-3-yl]-2-(4-fluorophenoxy)-N-[(4-propan-2-ylphenyl)methyl]acetamide
CID 7123356
N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-fluorophenyl)methyl]-2-(4-propan-2-ylphenoxy)acetamide
CID 35525279
N-(1,1-dioxothiolan-3-yl)-2-(2-nitrophenoxy)-N-[(4-propan-2-ylphenyl)methyl]acetamide
CID 3361975
N-[(3S)-1,1-dioxothiolan-3-yl]-4-nitro-N-[(4-propan-2-ylphenyl)methyl]benzamide
CID 7509760
N-[(3R)-1,1-dioxothiolan-3-yl]-2-(4-methoxyphenoxy)-N-[(4-methoxyphenyl)methyl]acetamide
CID 7986144
N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(2-fluorophenyl)methyl]-2-(4-nitrophenoxy)acetamide
CID 27316931
N-(1,1-dioxothiolan-3-yl)-N-[(4-ethoxyphenyl)methyl]-2-(2-nitrophenoxy)acetamide
CID 18817879
N-benzyl-N-(1,1-dioxothiolan-3-yl)-2-(3-nitrophenoxy)acetamide
CID 3342959
N-(1,1-dioxothiolan-3-yl)-2-(5-methyl-2-propan-2-ylphenoxy)-N-[(4-propan-2-ylphenyl)methyl]acetamide
CID 3363405
N-(1,1-dioxothiolan-3-yl)-N-[(4-ethylphenyl)methyl]-2-(4-methoxyphenoxy)acetamide
CID 3355244
N-cyclopropyl-N-[(4-fluorophenyl)methyl]-2-(4-nitrophenoxy)acetamide
CID 18200592

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-nitrophenoxy)-N-[(4-propan-2-ylphenyl)methyl]acetamide?
The IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-nitrophenoxy)-N-[(4-propan-2-ylphenyl)methyl]acetamide (CID 41020030) is N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-nitrophenoxy)-N-[(4-propan-2-ylphenyl)methyl]acetamide.
What is the SMILES notation for N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-nitrophenoxy)-N-[(4-propan-2-ylphenyl)methyl]acetamide?
The canonical SMILES for N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-nitrophenoxy)-N-[(4-propan-2-ylphenyl)methyl]acetamide is CC(C)c1ccc(CN(C(=O)COc2ccc([N+](=O)[O-])cc2)[C@H]2CCS(=O)(=O)C2)cc1.
What is the InChIKey of N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-nitrophenoxy)-N-[(4-propan-2-ylphenyl)methyl]acetamide?
The InChIKey is MPIMLGVMWHOTQW-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H26N2O6S/c1-16(2)18-5-3-17(4-6-18)13-23(20-11-12-31(28,29)15-20)22(25)14-30-21-9-7-19(8-10-21)24(26)27/h3-10,16,20H,11-15H2,1-2H3/t20-/m0/s1.
What are the key properties of N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-nitrophenoxy)-N-[(4-propan-2-ylphenyl)methyl]acetamide?
N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-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-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-nitrophenoxy)-N-[(4-propan-2-ylphenyl)methyl]acetamide is sourced from PubChem (CID 41020030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).