2-chloro-N,N-diethyl-4-[(5-methylsulfanyl-2-nitrobenzoyl)amino]benzamide

C19H20ClN3O4S — CID 55673283

IUPAC2-chloro-N,N-diethyl-4-[(5-methylsulfanyl-2-nitrobenzoyl)amino]benzamide
SMILESCCN(CC)C(=O)c1ccc(NC(=O)c2cc(SC)ccc2[N+](=O)[O-])cc1Cl
InChIInChI=1S/C19H20ClN3O4S/c1-4-22(5-2)19(25)14-8-6-12(10-16(14)20)21-18(24)15-11-13(28-3)7-9-17(15)23(26)27/h6-11H,4-5H2,1-3H3,(H,21,24)
InChIKeyOVIIZZZBZMFRKJ-UHFFFAOYSA-N
MW421.91 g/mol
LogP4.70
Rot. Bonds7

About 2-chloro-N,N-diethyl-4-[(5-methylsulfanyl-2-nitrobenzoyl)amino]benzamide

2-chloro-N,N-diethyl-4-[(5-methylsulfanyl-2-nitrobenzoyl)amino]benzamide (PubChem CID 55673283) has the molecular formula C19H20ClN3O4S and a molecular weight of 421.91 g/mol. Its IUPAC name is 2-chloro-N,N-diethyl-4-[(5-methylsulfanyl-2-nitrobenzoyl)amino]benzamide.

Molecular Properties

Compound Name2-chloro-N,N-diethyl-4-[(5-methylsulfanyl-2-nitrobenzoyl)amino]benzamide
PubChem CID55673283
Molecular FormulaC19H20ClN3O4S
Molecular Weight421.91 g/mol
Exact Mass421.09
IUPAC Name2-chloro-N,N-diethyl-4-[(5-methylsulfanyl-2-nitrobenzoyl)amino]benzamide
SMILESCCN(CC)C(=O)c1ccc(NC(=O)c2cc(SC)ccc2[N+](=O)[O-])cc1Cl
InChIInChI=1S/C19H20ClN3O4S/c1-4-22(5-2)19(25)14-8-6-12(10-16(14)20)21-18(24)15-11-13(28-3)7-9-17(15)23(26)27/h6-11H,4-5H2,1-3H3,(H,21,24)
InChIKeyOVIIZZZBZMFRKJ-UHFFFAOYSA-N
XLogP4.70
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.91
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(3-chloro-4-fluorophenyl)-5-methylsulfanyl-2-nitrobenzamide
CID 27896493
N-[2-[(4-chlorophenyl)carbamoyl]phenyl]-5-methylsulfanyl-2-nitrobenzamide
CID 55466112
5-methylsulfanyl-2-nitrobenzohydrazide
CID 43091236
5-hydroxy-N-(4-methylsulfanylphenyl)-2-nitrobenzamide
CID 102740539
N-(3-cyanophenyl)-5-methylsulfanyl-2-nitrobenzamide
CID 27872899
N-methyl-5-methylsulfanyl-2-nitrobenzamide
CID 47128313
N-(2-ethylphenyl)-5-methylsulfanyl-2-nitrobenzamide
CID 27895530
2-chloro-N-[3-chloro-4-(diethylcarbamoyl)phenyl]pyridine-4-carboxamide
CID 34746930
N-(1-benzylpyrazol-4-yl)-5-methylsulfanyl-2-nitrobenzamide
CID 55981986
5-amino-N-[3-chloro-4-(diethylcarbamoyl)phenyl]-2-methylbenzamide;hydrochloride
CID 120620961
N-(3-chloro-2-methoxyphenyl)-5-methylsulfanyl-2-nitrobenzamide
CID 86840386
methyl 2-[(5-methylsulfanyl-2-nitrobenzoyl)amino]acetate
CID 27682547

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N,N-diethyl-4-[(5-methylsulfanyl-2-nitrobenzoyl)amino]benzamide?
The IUPAC name of 2-chloro-N,N-diethyl-4-[(5-methylsulfanyl-2-nitrobenzoyl)amino]benzamide (CID 55673283) is 2-chloro-N,N-diethyl-4-[(5-methylsulfanyl-2-nitrobenzoyl)amino]benzamide.
What is the SMILES notation for 2-chloro-N,N-diethyl-4-[(5-methylsulfanyl-2-nitrobenzoyl)amino]benzamide?
The canonical SMILES for 2-chloro-N,N-diethyl-4-[(5-methylsulfanyl-2-nitrobenzoyl)amino]benzamide is CCN(CC)C(=O)c1ccc(NC(=O)c2cc(SC)ccc2[N+](=O)[O-])cc1Cl.
What is the InChIKey of 2-chloro-N,N-diethyl-4-[(5-methylsulfanyl-2-nitrobenzoyl)amino]benzamide?
The InChIKey is OVIIZZZBZMFRKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN3O4S/c1-4-22(5-2)19(25)14-8-6-12(10-16(14)20)21-18(24)15-11-13(28-3)7-9-17(15)23(26)27/h6-11H,4-5H2,1-3H3,(H,21,24).
What are the key properties of 2-chloro-N,N-diethyl-4-[(5-methylsulfanyl-2-nitrobenzoyl)amino]benzamide?
2-chloro-N,N-diethyl-4-[(5-methylsulfanyl-2-nitrobenzoyl)amino]benzamide has a molecular weight of 421.91 g/mol, XLogP of 4.70, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N,N-diethyl-4-[(5-methylsulfanyl-2-nitrobenzoyl)amino]benzamide is sourced from PubChem (CID 55673283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).