N-[(2-chloro-6-fluorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-2-nitrobenzamide

C18H16ClFN2O5S — CID 18884103

IUPACN-[(2-chloro-6-fluorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-2-nitrobenzamide
SMILESO=C(c1ccccc1[N+](=O)[O-])N(Cc1c(F)cccc1Cl)C1CCS(=O)(=O)C1
InChIInChI=1S/C18H16ClFN2O5S/c19-15-5-3-6-16(20)14(15)10-21(12-8-9-28(26,27)11-12)18(23)13-4-1-2-7-17(13)22(24)25/h1-7,12H,8-11H2
InChIKeyXSIPGTXAGBXAAN-UHFFFAOYSA-N
MW426.85 g/mol
LogP3.22
Rot. Bonds5

About N-[(2-chloro-6-fluorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-2-nitrobenzamide

N-[(2-chloro-6-fluorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-2-nitrobenzamide (PubChem CID 18884103) has the molecular formula C18H16ClFN2O5S and a molecular weight of 426.85 g/mol. Its IUPAC name is N-[(2-chloro-6-fluorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-2-nitrobenzamide.

Molecular Properties

Compound NameN-[(2-chloro-6-fluorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-2-nitrobenzamide
PubChem CID18884103
Molecular FormulaC18H16ClFN2O5S
Molecular Weight426.85 g/mol
Exact Mass426.05
IUPAC NameN-[(2-chloro-6-fluorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-2-nitrobenzamide
SMILESO=C(c1ccccc1[N+](=O)[O-])N(Cc1c(F)cccc1Cl)C1CCS(=O)(=O)C1
InChIInChI=1S/C18H16ClFN2O5S/c19-15-5-3-6-16(20)14(15)10-21(12-8-9-28(26,27)11-12)18(23)13-4-1-2-7-17(13)22(24)25/h1-7,12H,8-11H2
InChIKeyXSIPGTXAGBXAAN-UHFFFAOYSA-N
XLogP3.22
TPSA97.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.85
LogP ≤ 53.22
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

2-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(2-fluorophenyl)methyl]benzamide
CID 40643577
N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-ethylphenyl)methyl]-2-nitrobenzamide
CID 7186554
N-[(2-chloro-6-fluorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-2-oxochromene-3-carboxamide
CID 18884158
N-(1,1-dioxothiolan-3-yl)-N-[(4-methoxyphenyl)methyl]-2-nitrobenzamide
CID 3718652
5-chloro-N-[(2-chloro-6-fluorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-3,6-dimethyl-1-benzofuran-2-carboxamide
CID 35343291
N-[(2-chloro-6-fluorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-3,5,6-trimethyl-1-benzofuran-2-carboxamide
CID 35526649
N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-nitrobenzamide
CID 7259784
N-[(2-chloro-6-fluorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-4-(2-methylpropoxy)benzamide
CID 27314640
N-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropyl-4-methyl-3-nitrobenzamide
CID 46420693
N-[(2-chloro-6-fluorophenyl)methyl]-2-(4-chloro-3-methylphenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide
CID 18884125
N-[(3R)-1,1-dioxothiolan-3-yl]-2-fluoro-N-(naphthalen-1-ylmethyl)benzamide
CID 40851294
N-[(3-bromophenyl)methyl]-2-chloro-N-(1,1-dioxothiolan-3-yl)benzamide
CID 3794085

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-6-fluorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-2-nitrobenzamide?
The IUPAC name of N-[(2-chloro-6-fluorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-2-nitrobenzamide (CID 18884103) is N-[(2-chloro-6-fluorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-2-nitrobenzamide.
What is the SMILES notation for N-[(2-chloro-6-fluorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-2-nitrobenzamide?
The canonical SMILES for N-[(2-chloro-6-fluorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-2-nitrobenzamide is O=C(c1ccccc1[N+](=O)[O-])N(Cc1c(F)cccc1Cl)C1CCS(=O)(=O)C1.
What is the InChIKey of N-[(2-chloro-6-fluorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-2-nitrobenzamide?
The InChIKey is XSIPGTXAGBXAAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClFN2O5S/c19-15-5-3-6-16(20)14(15)10-21(12-8-9-28(26,27)11-12)18(23)13-4-1-2-7-17(13)22(24)25/h1-7,12H,8-11H2.
What are the key properties of N-[(2-chloro-6-fluorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-2-nitrobenzamide?
N-[(2-chloro-6-fluorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-2-nitrobenzamide has a molecular weight of 426.85 g/mol, XLogP of 3.22, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-6-fluorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-2-nitrobenzamide is sourced from PubChem (CID 18884103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).