4-chloro-N-(1-methylsulfanylpropan-2-yl)-3-nitrobenzamide

C11H13ClN2O3S — CID 115636083

IUPAC4-chloro-N-(1-methylsulfanylpropan-2-yl)-3-nitrobenzamide
SMILESCSCC(C)NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C11H13ClN2O3S/c1-7(6-18-2)13-11(15)8-3-4-9(12)10(5-8)14(16)17/h3-5,7H,6H2,1-2H3,(H,13,15)
InChIKeyIZPHSKKENWYNEV-UHFFFAOYSA-N
MW288.76 g/mol
LogP2.73
Rot. Bonds5

About 4-chloro-N-(1-methylsulfanylpropan-2-yl)-3-nitrobenzamide

4-chloro-N-(1-methylsulfanylpropan-2-yl)-3-nitrobenzamide (PubChem CID 115636083) has the molecular formula C11H13ClN2O3S and a molecular weight of 288.76 g/mol. Its IUPAC name is 4-chloro-N-(1-methylsulfanylpropan-2-yl)-3-nitrobenzamide.

Molecular Properties

Compound Name4-chloro-N-(1-methylsulfanylpropan-2-yl)-3-nitrobenzamide
PubChem CID115636083
Molecular FormulaC11H13ClN2O3S
Molecular Weight288.76 g/mol
Exact Mass288.03
IUPAC Name4-chloro-N-(1-methylsulfanylpropan-2-yl)-3-nitrobenzamide
SMILESCSCC(C)NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C11H13ClN2O3S/c1-7(6-18-2)13-11(15)8-3-4-9(12)10(5-8)14(16)17/h3-5,7H,6H2,1-2H3,(H,13,15)
InChIKeyIZPHSKKENWYNEV-UHFFFAOYSA-N
XLogP2.73
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.76
LogP ≤ 52.73
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

4-chloro-3-nitro-N-(4,4,4-trifluorobutan-2-yl)benzamide
CID 104855063
4-fluoro-N-(1-methylsulfanylpropan-2-yl)-3-nitrobenzamide
CID 113238450
4-chloro-3-nitro-N-(4-phenylbutan-2-yl)benzamide
CID 3377571
4-(1-methylsulfanylpropan-2-ylamino)-3-nitro-N-propan-2-ylbenzamide
CID 133311868
(2S)-2-[(4-chloro-3-nitrobenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 7062973
4-chloro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-3-nitrobenzamide
CID 79248861
4-chloro-N-[1-(ethylamino)-1-oxopropan-2-yl]-3-nitrobenzamide
CID 60630645
4-chloro-3-nitro-N-(1-pyrazol-1-ylpropan-2-yl)benzamide
CID 61041075
4-chloro-3-nitro-N-[(1R)-1-phenylethyl]benzamide
CID 721213
4-chloro-3-nitrobenzohydrazide
CID 3704353
4-chloro-N-[(1R)-2-methyl-1-(4-propan-2-ylphenyl)propyl]-3-nitrobenzamide
CID 7670836
N-methyl-4-(1-methylsulfanylpropan-2-ylamino)-3-nitrobenzamide
CID 115637675

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(1-methylsulfanylpropan-2-yl)-3-nitrobenzamide?
The IUPAC name of 4-chloro-N-(1-methylsulfanylpropan-2-yl)-3-nitrobenzamide (CID 115636083) is 4-chloro-N-(1-methylsulfanylpropan-2-yl)-3-nitrobenzamide.
What is the SMILES notation for 4-chloro-N-(1-methylsulfanylpropan-2-yl)-3-nitrobenzamide?
The canonical SMILES for 4-chloro-N-(1-methylsulfanylpropan-2-yl)-3-nitrobenzamide is CSCC(C)NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 4-chloro-N-(1-methylsulfanylpropan-2-yl)-3-nitrobenzamide?
The InChIKey is IZPHSKKENWYNEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2O3S/c1-7(6-18-2)13-11(15)8-3-4-9(12)10(5-8)14(16)17/h3-5,7H,6H2,1-2H3,(H,13,15).
What are the key properties of 4-chloro-N-(1-methylsulfanylpropan-2-yl)-3-nitrobenzamide?
4-chloro-N-(1-methylsulfanylpropan-2-yl)-3-nitrobenzamide has a molecular weight of 288.76 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(1-methylsulfanylpropan-2-yl)-3-nitrobenzamide is sourced from PubChem (CID 115636083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).