2-chloro-N-(2-methylsulfanylpropyl)-4-nitrobenzamide

C11H13ClN2O3S — CID 115759396

IUPAC2-chloro-N-(2-methylsulfanylpropyl)-4-nitrobenzamide
SMILESCSC(C)CNC(=O)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C11H13ClN2O3S/c1-7(18-2)6-13-11(15)9-4-3-8(14(16)17)5-10(9)12/h3-5,7H,6H2,1-2H3,(H,13,15)
InChIKeyDPWPVVDQNLFARW-UHFFFAOYSA-N
MW288.76 g/mol
LogP2.73
Rot. Bonds5

About 2-chloro-N-(2-methylsulfanylpropyl)-4-nitrobenzamide

2-chloro-N-(2-methylsulfanylpropyl)-4-nitrobenzamide (PubChem CID 115759396) has the molecular formula C11H13ClN2O3S and a molecular weight of 288.76 g/mol. Its IUPAC name is 2-chloro-N-(2-methylsulfanylpropyl)-4-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-(2-methylsulfanylpropyl)-4-nitrobenzamide
PubChem CID115759396
Molecular FormulaC11H13ClN2O3S
Molecular Weight288.76 g/mol
Exact Mass288.03
IUPAC Name2-chloro-N-(2-methylsulfanylpropyl)-4-nitrobenzamide
SMILESCSC(C)CNC(=O)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C11H13ClN2O3S/c1-7(18-2)6-13-11(15)9-4-3-8(14(16)17)5-10(9)12/h3-5,7H,6H2,1-2H3,(H,13,15)
InChIKeyDPWPVVDQNLFARW-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

2-chloro-N-(2-ethylbutyl)-4-nitrobenzamide
CID 113232033
2-chloro-N-(3-methoxy-2-methylpropyl)-4-nitrobenzamide
CID 47080227
3-[(2-chloro-4-nitrobenzoyl)amino]-2-hydroxypropanoic acid
CID 66165217
2-chloro-N-(3-methylbutyl)-4-nitrobenzamide
CID 874406
2-[[(2-chloro-4-nitrobenzoyl)amino]methyl]butanoic acid
CID 65219125
methyl 3-[(2-chloro-4-nitrobenzoyl)amino]-2-hydroxypropanoate
CID 103879220
3-[(2-chloro-4-nitrobenzoyl)amino]-2-methoxypropanoic acid
CID 106108115
2-chloro-N-(4-hydroxypentyl)-4-nitrobenzamide
CID 107300065
2-chloro-N-[2-(methylamino)ethyl]-4-nitrobenzamide
CID 119501030
2-chloro-N-[(2S)-2-ethylhexyl]-4-nitrobenzamide
CID 2286765
2-chloro-4-nitro-N-[3-oxo-3-(propan-2-ylamino)propyl]benzamide
CID 115577626
2-chloro-4-nitro-N-[2-(4-propan-2-ylphenyl)ethyl]benzamide
CID 7916963

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(2-methylsulfanylpropyl)-4-nitrobenzamide?
The IUPAC name of 2-chloro-N-(2-methylsulfanylpropyl)-4-nitrobenzamide (CID 115759396) is 2-chloro-N-(2-methylsulfanylpropyl)-4-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-(2-methylsulfanylpropyl)-4-nitrobenzamide?
The canonical SMILES for 2-chloro-N-(2-methylsulfanylpropyl)-4-nitrobenzamide is CSC(C)CNC(=O)c1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of 2-chloro-N-(2-methylsulfanylpropyl)-4-nitrobenzamide?
The InChIKey is DPWPVVDQNLFARW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2O3S/c1-7(18-2)6-13-11(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-(2-methylsulfanylpropyl)-4-nitrobenzamide?
2-chloro-N-(2-methylsulfanylpropyl)-4-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 2-chloro-N-(2-methylsulfanylpropyl)-4-nitrobenzamide is sourced from PubChem (CID 115759396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).