3-chloro-N-(2-methylsulfinylethyl)-2-nitrobenzamide

C10H11ClN2O4S — CID 113251513

IUPAC3-chloro-N-(2-methylsulfinylethyl)-2-nitrobenzamide
SMILESCS(=O)CCNC(=O)c1cccc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C10H11ClN2O4S/c1-18(17)6-5-12-10(14)7-3-2-4-8(11)9(7)13(15)16/h2-4H,5-6H2,1H3,(H,12,14)
InChIKeyFCRZONPVBDDBCQ-UHFFFAOYSA-N
MW290.73 g/mol
LogP1.36
Rot. Bonds5

About 3-chloro-N-(2-methylsulfinylethyl)-2-nitrobenzamide

3-chloro-N-(2-methylsulfinylethyl)-2-nitrobenzamide (PubChem CID 113251513) has the molecular formula C10H11ClN2O4S and a molecular weight of 290.73 g/mol. Its IUPAC name is 3-chloro-N-(2-methylsulfinylethyl)-2-nitrobenzamide.

Molecular Properties

Compound Name3-chloro-N-(2-methylsulfinylethyl)-2-nitrobenzamide
PubChem CID113251513
Molecular FormulaC10H11ClN2O4S
Molecular Weight290.73 g/mol
Exact Mass290.01
IUPAC Name3-chloro-N-(2-methylsulfinylethyl)-2-nitrobenzamide
SMILESCS(=O)CCNC(=O)c1cccc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C10H11ClN2O4S/c1-18(17)6-5-12-10(14)7-3-2-4-8(11)9(7)13(15)16/h2-4H,5-6H2,1H3,(H,12,14)
InChIKeyFCRZONPVBDDBCQ-UHFFFAOYSA-N
XLogP1.36
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.73
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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N-[2-(2-amino-2-oxoethoxy)ethyl]-3-chloro-2-nitrobenzamide
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3-chloro-N-[3-(dimethylamino)-2,2-dimethylpropyl]-2-nitrobenzamide
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methyl 3-[(3-chloro-2-nitrobenzoyl)amino]-2-hydroxypropanoate
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3-chloro-N-(2,6-dichlorophenyl)-2-nitrobenzamide
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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(2-methylsulfinylethyl)-2-nitrobenzamide?
The IUPAC name of 3-chloro-N-(2-methylsulfinylethyl)-2-nitrobenzamide (CID 113251513) is 3-chloro-N-(2-methylsulfinylethyl)-2-nitrobenzamide.
What is the SMILES notation for 3-chloro-N-(2-methylsulfinylethyl)-2-nitrobenzamide?
The canonical SMILES for 3-chloro-N-(2-methylsulfinylethyl)-2-nitrobenzamide is CS(=O)CCNC(=O)c1cccc(Cl)c1[N+](=O)[O-].
What is the InChIKey of 3-chloro-N-(2-methylsulfinylethyl)-2-nitrobenzamide?
The InChIKey is FCRZONPVBDDBCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClN2O4S/c1-18(17)6-5-12-10(14)7-3-2-4-8(11)9(7)13(15)16/h2-4H,5-6H2,1H3,(H,12,14).
What are the key properties of 3-chloro-N-(2-methylsulfinylethyl)-2-nitrobenzamide?
3-chloro-N-(2-methylsulfinylethyl)-2-nitrobenzamide has a molecular weight of 290.73 g/mol, XLogP of 1.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(2-methylsulfinylethyl)-2-nitrobenzamide is sourced from PubChem (CID 113251513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).