N-(2-chloro-4-methylphenyl)-4-(3-methylbutylsulfanyl)-3-nitrobenzamide

C19H21ClN2O3S — CID 7926654

IUPACN-(2-chloro-4-methylphenyl)-4-(3-methylbutylsulfanyl)-3-nitrobenzamide
SMILESCc1ccc(NC(=O)c2ccc(SCCC(C)C)c([N+](=O)[O-])c2)c(Cl)c1
InChIInChI=1S/C19H21ClN2O3S/c1-12(2)8-9-26-18-7-5-14(11-17(18)22(24)25)19(23)21-16-6-4-13(3)10-15(16)20/h4-7,10-12H,8-9H2,1-3H3,(H,21,23)
InChIKeyGXEKSTIQZFRZKD-UHFFFAOYSA-N
MW392.91 g/mol
LogP5.95
Rot. Bonds7

About N-(2-chloro-4-methylphenyl)-4-(3-methylbutylsulfanyl)-3-nitrobenzamide

N-(2-chloro-4-methylphenyl)-4-(3-methylbutylsulfanyl)-3-nitrobenzamide (PubChem CID 7926654) has the molecular formula C19H21ClN2O3S and a molecular weight of 392.91 g/mol. Its IUPAC name is N-(2-chloro-4-methylphenyl)-4-(3-methylbutylsulfanyl)-3-nitrobenzamide.

Molecular Properties

Compound NameN-(2-chloro-4-methylphenyl)-4-(3-methylbutylsulfanyl)-3-nitrobenzamide
PubChem CID7926654
Molecular FormulaC19H21ClN2O3S
Molecular Weight392.91 g/mol
Exact Mass392.10
IUPAC NameN-(2-chloro-4-methylphenyl)-4-(3-methylbutylsulfanyl)-3-nitrobenzamide
SMILESCc1ccc(NC(=O)c2ccc(SCCC(C)C)c([N+](=O)[O-])c2)c(Cl)c1
InChIInChI=1S/C19H21ClN2O3S/c1-12(2)8-9-26-18-7-5-14(11-17(18)22(24)25)19(23)21-16-6-4-13(3)10-15(16)20/h4-7,10-12H,8-9H2,1-3H3,(H,21,23)
InChIKeyGXEKSTIQZFRZKD-UHFFFAOYSA-N
XLogP5.95
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.91
LogP ≤ 55.95
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

N',N'-dimethyl-4-(3-methylbutylsulfanyl)-3-nitrobenzohydrazide
CID 9179517
N-(2-aminoethyl)-4-(3-methylbutylsulfanyl)-3-nitrobenzamide
CID 119383540
N-[(2S)-1-aminopropan-2-yl]-4-(3-methylbutylsulfanyl)-3-nitrobenzamide
CID 120506655
N-(2,4-dichlorophenyl)-4-methylsulfanyl-3-nitrobenzamide
CID 4849217
4-(3-methylbutylsulfanyl)-3-nitro-N-(1,3-thiazol-2-yl)benzamide
CID 7740802
N-[2-(methylamino)propyl]-4-(3-methylbutylsulfanyl)-3-nitrobenzamide
CID 120829692
N-(3-methoxypropyl)-4-(3-methylbutylsulfanyl)-3-nitrobenzamide
CID 35513513
N-[2-(ethylamino)ethyl]-4-(3-methylbutylsulfanyl)-3-nitrobenzamide;hydrochloride
CID 119506710
N-(3-aminopropyl)-4-(3-methylbutylsulfanyl)-3-nitrobenzamide;hydrochloride
CID 119406632
4-chloro-N-(2-chloro-5-methylphenyl)-3-nitrobenzamide
CID 102504215
N-(2-chloro-4-nitrophenyl)-4-methyl-3-nitrobenzamide
CID 5099855
4-(3-methylbutylsulfanyl)-N-(4-morpholin-4-ylphenyl)-3-nitrobenzamide
CID 18270766

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4-methylphenyl)-4-(3-methylbutylsulfanyl)-3-nitrobenzamide?
The IUPAC name of N-(2-chloro-4-methylphenyl)-4-(3-methylbutylsulfanyl)-3-nitrobenzamide (CID 7926654) is N-(2-chloro-4-methylphenyl)-4-(3-methylbutylsulfanyl)-3-nitrobenzamide.
What is the SMILES notation for N-(2-chloro-4-methylphenyl)-4-(3-methylbutylsulfanyl)-3-nitrobenzamide?
The canonical SMILES for N-(2-chloro-4-methylphenyl)-4-(3-methylbutylsulfanyl)-3-nitrobenzamide is Cc1ccc(NC(=O)c2ccc(SCCC(C)C)c([N+](=O)[O-])c2)c(Cl)c1.
What is the InChIKey of N-(2-chloro-4-methylphenyl)-4-(3-methylbutylsulfanyl)-3-nitrobenzamide?
The InChIKey is GXEKSTIQZFRZKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2O3S/c1-12(2)8-9-26-18-7-5-14(11-17(18)22(24)25)19(23)21-16-6-4-13(3)10-15(16)20/h4-7,10-12H,8-9H2,1-3H3,(H,21,23).
What are the key properties of N-(2-chloro-4-methylphenyl)-4-(3-methylbutylsulfanyl)-3-nitrobenzamide?
N-(2-chloro-4-methylphenyl)-4-(3-methylbutylsulfanyl)-3-nitrobenzamide has a molecular weight of 392.91 g/mol, XLogP of 5.95, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4-methylphenyl)-4-(3-methylbutylsulfanyl)-3-nitrobenzamide is sourced from PubChem (CID 7926654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).