2-chloro-N-(1-methylsulfinylpropan-2-yl)-4-nitrobenzamide

C11H13ClN2O4S — CID 113415401

IUPAC2-chloro-N-(1-methylsulfinylpropan-2-yl)-4-nitrobenzamide
SMILESCC(CS(C)=O)NC(=O)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C11H13ClN2O4S/c1-7(6-19(2)18)13-11(15)9-4-3-8(14(16)17)5-10(9)12/h3-5,7H,6H2,1-2H3,(H,13,15)
InChIKeyXWPSTCSVPLRCGJ-UHFFFAOYSA-N
MW304.75 g/mol
LogP1.75
Rot. Bonds5

About 2-chloro-N-(1-methylsulfinylpropan-2-yl)-4-nitrobenzamide

2-chloro-N-(1-methylsulfinylpropan-2-yl)-4-nitrobenzamide (PubChem CID 113415401) has the molecular formula C11H13ClN2O4S and a molecular weight of 304.75 g/mol. Its IUPAC name is 2-chloro-N-(1-methylsulfinylpropan-2-yl)-4-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-(1-methylsulfinylpropan-2-yl)-4-nitrobenzamide
PubChem CID113415401
Molecular FormulaC11H13ClN2O4S
Molecular Weight304.75 g/mol
Exact Mass304.03
IUPAC Name2-chloro-N-(1-methylsulfinylpropan-2-yl)-4-nitrobenzamide
SMILESCC(CS(C)=O)NC(=O)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C11H13ClN2O4S/c1-7(6-19(2)18)13-11(15)9-4-3-8(14(16)17)5-10(9)12/h3-5,7H,6H2,1-2H3,(H,13,15)
InChIKeyXWPSTCSVPLRCGJ-UHFFFAOYSA-N
XLogP1.75
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.75
LogP ≤ 51.75
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

2-chloro-N-[1-(dimethylamino)-1-oxopropan-2-yl]-4-nitrobenzamide
CID 47148658
2-chloro-N-(1,3-dihydroxypropan-2-yl)-4-nitrobenzamide
CID 65312867
(2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-3-hydroxypropanoic acid
CID 61153365
2-chloro-N-(1,1-diphenylpropan-2-yl)-4-nitrobenzamide
CID 55588452
2-chloro-N-(1-hydroxypropan-2-yl)-5-nitrobenzamide
CID 43419368
N-[(2R)-butan-2-yl]-2-chloro-5-nitrobenzamide
CID 40537964
2-chloro-N-(3-methyl-1-phenylbutyl)-4-nitrobenzamide
CID 43022165
2-[(2-chloro-4-nitrobenzoyl)amino]-3-hydroxybutanoic acid
CID 43238714
2-chloro-N-[1-(3,5-dimethylpiperidin-1-yl)propan-2-yl]-4-nitrobenzamide
CID 60574124
2-chloro-N-[(1S)-1-(4-methylphenyl)ethyl]-4-nitrobenzamide
CID 95943564
(2S)-2-[[2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoyl]amino]propanoic acid
CID 119238125
2-chloro-N-(3-methylbutyl)-4-nitrobenzamide
CID 874406

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(1-methylsulfinylpropan-2-yl)-4-nitrobenzamide?
The IUPAC name of 2-chloro-N-(1-methylsulfinylpropan-2-yl)-4-nitrobenzamide (CID 113415401) is 2-chloro-N-(1-methylsulfinylpropan-2-yl)-4-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-(1-methylsulfinylpropan-2-yl)-4-nitrobenzamide?
The canonical SMILES for 2-chloro-N-(1-methylsulfinylpropan-2-yl)-4-nitrobenzamide is CC(CS(C)=O)NC(=O)c1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of 2-chloro-N-(1-methylsulfinylpropan-2-yl)-4-nitrobenzamide?
The InChIKey is XWPSTCSVPLRCGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2O4S/c1-7(6-19(2)18)13-11(15)9-4-3-8(14(16)17)5-10(9)12/h3-5,7H,6H2,1-2H3,(H,13,15).
What are the key properties of 2-chloro-N-(1-methylsulfinylpropan-2-yl)-4-nitrobenzamide?
2-chloro-N-(1-methylsulfinylpropan-2-yl)-4-nitrobenzamide has a molecular weight of 304.75 g/mol, XLogP of 1.75, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(1-methylsulfinylpropan-2-yl)-4-nitrobenzamide is sourced from PubChem (CID 113415401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).