N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methoxyethyl)-3-nitrobenzamide

C14H18N2O6S — CID 7222551

IUPACN-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methoxyethyl)-3-nitrobenzamide
SMILESCOCCN(C(=O)c1cccc([N+](=O)[O-])c1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C14H18N2O6S/c1-22-7-6-15(13-5-8-23(20,21)10-13)14(17)11-3-2-4-12(9-11)16(18)19/h2-4,9,13H,5-8,10H2,1H3/t13-/m0/s1
InChIKeyVCWFTAVUNUDILQ-ZDUSSCGKSA-N
MW342.37 g/mol
LogP0.87
Rot. Bonds6

About N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methoxyethyl)-3-nitrobenzamide

N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methoxyethyl)-3-nitrobenzamide (PubChem CID 7222551) has the molecular formula C14H18N2O6S and a molecular weight of 342.37 g/mol. Its IUPAC name is N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methoxyethyl)-3-nitrobenzamide.

Molecular Properties

Compound NameN-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methoxyethyl)-3-nitrobenzamide
PubChem CID7222551
Molecular FormulaC14H18N2O6S
Molecular Weight342.37 g/mol
Exact Mass342.09
IUPAC NameN-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methoxyethyl)-3-nitrobenzamide
SMILESCOCCN(C(=O)c1cccc([N+](=O)[O-])c1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C14H18N2O6S/c1-22-7-6-15(13-5-8-23(20,21)10-13)14(17)11-3-2-4-12(9-11)16(18)19/h2-4,9,13H,5-8,10H2,1H3/t13-/m0/s1
InChIKeyVCWFTAVUNUDILQ-ZDUSSCGKSA-N
XLogP0.87
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.37
LogP ≤ 50.87
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-(1,1-dioxothiolan-3-yl)-3-nitrobenzamide
CID 19120281
N-[(3R)-1,1-dioxothiolan-3-yl]-N-(naphthalen-1-ylmethyl)-3-nitrobenzamide
CID 40851257
N-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)-2,3-dihydro-1H-indene-5-carboxamide
CID 78831570
3-[butyl-(1,1-dioxothiolan-3-yl)carbamoyl]-5-nitrobenzoic acid
CID 119179470
4-amino-N-cyclopropyl-N-(2-methoxyethyl)-3-nitrobenzamide
CID 60812227
N-(1,1-dioxothiolan-3-yl)-N-ethyl-3-methoxybenzamide
CID 18155646
N-(1,1-dioxothiolan-3-yl)-3-methoxy-N-(2-phenylethyl)benzamide
CID 18593889
2-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-4-nitro-N-propylbenzamide
CID 8501608
[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-nitrobenzoate
CID 6601192
N-butyl-N-(1,1-dioxothiolan-3-yl)-3-iodobenzamide
CID 55377393
N-[(3R)-1,1-dioxothiolan-3-yl]-3-methoxy-N-[(3-methoxyphenyl)methyl]benzamide
CID 40643442
N-[[4-(dimethylamino)phenyl]methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-4-nitrobenzamide
CID 7117775

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methoxyethyl)-3-nitrobenzamide?
The IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methoxyethyl)-3-nitrobenzamide (CID 7222551) is N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methoxyethyl)-3-nitrobenzamide.
What is the SMILES notation for N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methoxyethyl)-3-nitrobenzamide?
The canonical SMILES for N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methoxyethyl)-3-nitrobenzamide is COCCN(C(=O)c1cccc([N+](=O)[O-])c1)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methoxyethyl)-3-nitrobenzamide?
The InChIKey is VCWFTAVUNUDILQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H18N2O6S/c1-22-7-6-15(13-5-8-23(20,21)10-13)14(17)11-3-2-4-12(9-11)16(18)19/h2-4,9,13H,5-8,10H2,1H3/t13-/m0/s1.
What are the key properties of N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methoxyethyl)-3-nitrobenzamide?
N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methoxyethyl)-3-nitrobenzamide has a molecular weight of 342.37 g/mol, XLogP of 0.87, 6 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]-N-(2-methoxyethyl)-3-nitrobenzamide is sourced from PubChem (CID 7222551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).