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

C19H20N2O6S — CID 3718652

IUPACN-(1,1-dioxothiolan-3-yl)-N-[(4-methoxyphenyl)methyl]-2-nitrobenzamide
SMILESCOc1ccc(CN(C(=O)c2ccccc2[N+](=O)[O-])C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C19H20N2O6S/c1-27-16-8-6-14(7-9-16)12-20(15-10-11-28(25,26)13-15)19(22)17-4-2-3-5-18(17)21(23)24/h2-9,15H,10-13H2,1H3
InChIKeyLKFBJNPBDKLAFS-UHFFFAOYSA-N
MW404.44 g/mol
LogP2.43
Rot. Bonds6

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

N-(1,1-dioxothiolan-3-yl)-N-[(4-methoxyphenyl)methyl]-2-nitrobenzamide (PubChem CID 3718652) has the molecular formula C19H20N2O6S and a molecular weight of 404.44 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-N-[(4-methoxyphenyl)methyl]-2-nitrobenzamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-N-[(4-methoxyphenyl)methyl]-2-nitrobenzamide
PubChem CID3718652
Molecular FormulaC19H20N2O6S
Molecular Weight404.44 g/mol
Exact Mass404.10
IUPAC NameN-(1,1-dioxothiolan-3-yl)-N-[(4-methoxyphenyl)methyl]-2-nitrobenzamide
SMILESCOc1ccc(CN(C(=O)c2ccccc2[N+](=O)[O-])C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C19H20N2O6S/c1-27-16-8-6-14(7-9-16)12-20(15-10-11-28(25,26)13-15)19(22)17-4-2-3-5-18(17)21(23)24/h2-9,15H,10-13H2,1H3
InChIKeyLKFBJNPBDKLAFS-UHFFFAOYSA-N
XLogP2.43
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.44
LogP ≤ 52.43
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-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-ethylphenyl)methyl]-2-nitrobenzamide
CID 7186554
N-(1,1-dioxothiolan-3-yl)-N-[(4-methoxyphenyl)methyl]-6-nitro-1H-indole-3-carboxamide
CID 47012427
N-(1,1-dioxothiolan-3-yl)-N-[(4-ethoxyphenyl)methyl]-2-(2-nitrophenoxy)acetamide
CID 18817879
N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-ethylphenyl)methyl]-2-methoxybenzamide
CID 7123322
N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-nitrobenzamide
CID 7259784
N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-ethylphenyl)methyl]-4-methoxybenzamide
CID 7123320
N-[(4-chlorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-methoxybenzamide
CID 7509784
N-[(2-chloro-6-fluorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-2-nitrobenzamide
CID 18884103
N-[(4-tert-butylphenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-4-methoxybenzamide
CID 27309111
4-chloro-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-2-nitrobenzamide
CID 9298244
N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-ethoxyphenyl)methyl]-2-fluorobenzamide
CID 7393664
N-(1,1-dioxothiolan-3-yl)-N-[(4-propoxyphenyl)methyl]naphthalene-1-carboxamide
CID 18818044

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-[(4-methoxyphenyl)methyl]-2-nitrobenzamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-[(4-methoxyphenyl)methyl]-2-nitrobenzamide (CID 3718652) is N-(1,1-dioxothiolan-3-yl)-N-[(4-methoxyphenyl)methyl]-2-nitrobenzamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-N-[(4-methoxyphenyl)methyl]-2-nitrobenzamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-N-[(4-methoxyphenyl)methyl]-2-nitrobenzamide is COc1ccc(CN(C(=O)c2ccccc2[N+](=O)[O-])C2CCS(=O)(=O)C2)cc1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-N-[(4-methoxyphenyl)methyl]-2-nitrobenzamide?
The InChIKey is LKFBJNPBDKLAFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O6S/c1-27-16-8-6-14(7-9-16)12-20(15-10-11-28(25,26)13-15)19(22)17-4-2-3-5-18(17)21(23)24/h2-9,15H,10-13H2,1H3.
What are the key properties of N-(1,1-dioxothiolan-3-yl)-N-[(4-methoxyphenyl)methyl]-2-nitrobenzamide?
N-(1,1-dioxothiolan-3-yl)-N-[(4-methoxyphenyl)methyl]-2-nitrobenzamide has a molecular weight of 404.44 g/mol, XLogP of 2.43, 6 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)-N-[(4-methoxyphenyl)methyl]-2-nitrobenzamide is sourced from PubChem (CID 3718652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).