N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-ethylphenyl)methyl]-2-nitrobenzamide

C20H22N2O5S — CID 7186554

IUPACN-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-ethylphenyl)methyl]-2-nitrobenzamide
SMILESCCc1ccc(CN(C(=O)c2ccccc2[N+](=O)[O-])[C@@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C20H22N2O5S/c1-2-15-7-9-16(10-8-15)13-21(17-11-12-28(26,27)14-17)20(23)18-5-3-4-6-19(18)22(24)25/h3-10,17H,2,11-14H2,1H3/t17-/m1/s1
InChIKeyCNKUWBKRDHKZDP-QGZVFWFLSA-N
MW402.47 g/mol
LogP2.99
Rot. Bonds6

About N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-ethylphenyl)methyl]-2-nitrobenzamide

N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-ethylphenyl)methyl]-2-nitrobenzamide (PubChem CID 7186554) has the molecular formula C20H22N2O5S and a molecular weight of 402.47 g/mol. Its IUPAC name is N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-ethylphenyl)methyl]-2-nitrobenzamide.

Molecular Properties

Compound NameN-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-ethylphenyl)methyl]-2-nitrobenzamide
PubChem CID7186554
Molecular FormulaC20H22N2O5S
Molecular Weight402.47 g/mol
Exact Mass402.12
IUPAC NameN-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-ethylphenyl)methyl]-2-nitrobenzamide
SMILESCCc1ccc(CN(C(=O)c2ccccc2[N+](=O)[O-])[C@@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C20H22N2O5S/c1-2-15-7-9-16(10-8-15)13-21(17-11-12-28(26,27)14-17)20(23)18-5-3-4-6-19(18)22(24)25/h3-10,17H,2,11-14H2,1H3/t17-/m1/s1
InChIKeyCNKUWBKRDHKZDP-QGZVFWFLSA-N
XLogP2.99
TPSA97.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(1,1-dioxothiolan-3-yl)-N-[(4-methoxyphenyl)methyl]-2-nitrobenzamide
CID 3718652
N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-nitrobenzamide
CID 7259784
N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-ethylphenyl)methyl]-2-methoxybenzamide
CID 7123322
N-[(2-chloro-6-fluorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-2-nitrobenzamide
CID 18884103
N-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-methylbenzamide
CID 40561453
N-(1,1-dioxothiolan-3-yl)-N-[(4-ethoxyphenyl)methyl]-2-(2-nitrophenoxy)acetamide
CID 18817879
N-(1,1-dioxothiolan-3-yl)-N-[(4-ethylphenyl)methyl]thiophene-2-carboxamide
CID 3798907
N-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(2-nitrophenoxy)acetamide
CID 7560807
4-bromo-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-ethylphenyl)methyl]benzamide
CID 9498511
4-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-ethylphenyl)methyl]benzamide
CID 7461032
N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-2-(2-nitrophenoxy)acetamide
CID 3352715
N-[(4-tert-butylphenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-methylbenzamide
CID 35042984

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-ethylphenyl)methyl]-2-nitrobenzamide?
The IUPAC name of N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-ethylphenyl)methyl]-2-nitrobenzamide (CID 7186554) is N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-ethylphenyl)methyl]-2-nitrobenzamide.
What is the SMILES notation for N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-ethylphenyl)methyl]-2-nitrobenzamide?
The canonical SMILES for N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-ethylphenyl)methyl]-2-nitrobenzamide is CCc1ccc(CN(C(=O)c2ccccc2[N+](=O)[O-])[C@@H]2CCS(=O)(=O)C2)cc1.
What is the InChIKey of N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-ethylphenyl)methyl]-2-nitrobenzamide?
The InChIKey is CNKUWBKRDHKZDP-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H22N2O5S/c1-2-15-7-9-16(10-8-15)13-21(17-11-12-28(26,27)14-17)20(23)18-5-3-4-6-19(18)22(24)25/h3-10,17H,2,11-14H2,1H3/t17-/m1/s1.
What are the key properties of N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-ethylphenyl)methyl]-2-nitrobenzamide?
N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-ethylphenyl)methyl]-2-nitrobenzamide has a molecular weight of 402.47 g/mol, XLogP of 2.99, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-ethylphenyl)methyl]-2-nitrobenzamide is sourced from PubChem (CID 7186554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).