5-chloro-N-(4-methylsulfanylbutan-2-yl)-2-nitrobenzamide

C12H15ClN2O3S — CID 115636168

IUPAC5-chloro-N-(4-methylsulfanylbutan-2-yl)-2-nitrobenzamide
SMILESCSCCC(C)NC(=O)c1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H15ClN2O3S/c1-8(5-6-19-2)14-12(16)10-7-9(13)3-4-11(10)15(17)18/h3-4,7-8H,5-6H2,1-2H3,(H,14,16)
InChIKeyZNRQTROFOSDBEL-UHFFFAOYSA-N
MW302.78 g/mol
LogP3.12
Rot. Bonds6

About 5-chloro-N-(4-methylsulfanylbutan-2-yl)-2-nitrobenzamide

5-chloro-N-(4-methylsulfanylbutan-2-yl)-2-nitrobenzamide (PubChem CID 115636168) has the molecular formula C12H15ClN2O3S and a molecular weight of 302.78 g/mol. Its IUPAC name is 5-chloro-N-(4-methylsulfanylbutan-2-yl)-2-nitrobenzamide.

Molecular Properties

Compound Name5-chloro-N-(4-methylsulfanylbutan-2-yl)-2-nitrobenzamide
PubChem CID115636168
Molecular FormulaC12H15ClN2O3S
Molecular Weight302.78 g/mol
Exact Mass302.05
IUPAC Name5-chloro-N-(4-methylsulfanylbutan-2-yl)-2-nitrobenzamide
SMILESCSCCC(C)NC(=O)c1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H15ClN2O3S/c1-8(5-6-19-2)14-12(16)10-7-9(13)3-4-11(10)15(17)18/h3-4,7-8H,5-6H2,1-2H3,(H,14,16)
InChIKeyZNRQTROFOSDBEL-UHFFFAOYSA-N
XLogP3.12
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.78
LogP ≤ 53.12
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

4,5-difluoro-N-(4-methylsulfanylbutan-2-yl)-2-nitrobenzamide
CID 115636184
5-chloro-2-nitro-N-[(2R)-4-phenylbutan-2-yl]benzamide
CID 844836
5-chloro-N-(4-methylsulfanylbutyl)-2-nitrobenzamide
CID 115635860
N-butan-2-yl-4-chloro-2-nitrobenzamide
CID 4080070
2,5-difluoro-N-(4-methylsulfanylbutan-2-yl)-3-nitrobenzamide
CID 107122292
N-but-3-en-2-yl-5-chloro-2-nitrobenzamide
CID 115692165
5-chloro-N-(3-chlorobutyl)-2-nitrobenzamide
CID 113272743
5-chloro-N-(1-hydroxy-4,4-dimethylpentan-3-yl)-2-nitrobenzamide
CID 106349358
2-[(5-chloro-2-nitrobenzoyl)amino]hexanoic acid
CID 43386973
5-chloro-N-ethyl-2-nitrobenzamide
CID 3463536
5-chloro-2-nitro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide
CID 103741542
(2S)-2-[(5-fluoro-2-nitrobenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 61153458

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(4-methylsulfanylbutan-2-yl)-2-nitrobenzamide?
The IUPAC name of 5-chloro-N-(4-methylsulfanylbutan-2-yl)-2-nitrobenzamide (CID 115636168) is 5-chloro-N-(4-methylsulfanylbutan-2-yl)-2-nitrobenzamide.
What is the SMILES notation for 5-chloro-N-(4-methylsulfanylbutan-2-yl)-2-nitrobenzamide?
The canonical SMILES for 5-chloro-N-(4-methylsulfanylbutan-2-yl)-2-nitrobenzamide is CSCCC(C)NC(=O)c1cc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of 5-chloro-N-(4-methylsulfanylbutan-2-yl)-2-nitrobenzamide?
The InChIKey is ZNRQTROFOSDBEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O3S/c1-8(5-6-19-2)14-12(16)10-7-9(13)3-4-11(10)15(17)18/h3-4,7-8H,5-6H2,1-2H3,(H,14,16).
What are the key properties of 5-chloro-N-(4-methylsulfanylbutan-2-yl)-2-nitrobenzamide?
5-chloro-N-(4-methylsulfanylbutan-2-yl)-2-nitrobenzamide has a molecular weight of 302.78 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(4-methylsulfanylbutan-2-yl)-2-nitrobenzamide is sourced from PubChem (CID 115636168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).