2-(4-chlorophenyl)sulfanyl-N-(5-methyl-2-pyridinyl)-5-nitrobenzamide

C19H14ClN3O3S — CID 35022110

IUPAC2-(4-chlorophenyl)sulfanyl-N-(5-methyl-2-pyridinyl)-5-nitrobenzamide
SMILESCc1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2Sc2ccc(Cl)cc2)nc1
InChIInChI=1S/C19H14ClN3O3S/c1-12-2-9-18(21-11-12)22-19(24)16-10-14(23(25)26)5-8-17(16)27-15-6-3-13(20)4-7-15/h2-11H,1H3,(H,21,22,24)
InChIKeyVOLWLICOXWXPPW-UHFFFAOYSA-N
MW399.86 g/mol
LogP5.36
Rot. Bonds5

About 2-(4-chlorophenyl)sulfanyl-N-(5-methyl-2-pyridinyl)-5-nitrobenzamide

2-(4-chlorophenyl)sulfanyl-N-(5-methyl-2-pyridinyl)-5-nitrobenzamide (PubChem CID 35022110) has the molecular formula C19H14ClN3O3S and a molecular weight of 399.86 g/mol. Its IUPAC name is 2-(4-chlorophenyl)sulfanyl-N-(5-methyl-2-pyridinyl)-5-nitrobenzamide.

Molecular Properties

Compound Name2-(4-chlorophenyl)sulfanyl-N-(5-methyl-2-pyridinyl)-5-nitrobenzamide
PubChem CID35022110
Molecular FormulaC19H14ClN3O3S
Molecular Weight399.86 g/mol
Exact Mass399.04
IUPAC Name2-(4-chlorophenyl)sulfanyl-N-(5-methyl-2-pyridinyl)-5-nitrobenzamide
SMILESCc1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2Sc2ccc(Cl)cc2)nc1
InChIInChI=1S/C19H14ClN3O3S/c1-12-2-9-18(21-11-12)22-19(24)16-10-14(23(25)26)5-8-17(16)27-15-6-3-13(20)4-7-15/h2-11H,1H3,(H,21,22,24)
InChIKeyVOLWLICOXWXPPW-UHFFFAOYSA-N
XLogP5.36
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.86
LogP ≤ 55.36
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

(4-chlorophenyl)-[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]methanone
CID 5301093
N-(5-chloro-2-pyridinyl)-2-hydrazinyl-5-nitrobenzamide
CID 62242361
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-(4-methylphenyl)sulfanyl-5-nitrobenzamide
CID 2552891
2-(4-chlorophenyl)sulfanyl-5-nitro-N-[(Z)-1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ylideneamino]benzamide
CID 6161256
(2S)-N-(5-methyl-2-pyridinyl)-2-(4-nitrophenyl)sulfanylpropanamide
CID 40952784
2-(4-chlorophenyl)sulfanyl-5-nitro-N-(3-pyrazol-1-ylpropyl)benzamide
CID 37394669
N-(5-methyl-2-pyridinyl)-5-nitro-1-benzothiophene-2-carboxamide
CID 17432330
N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-5-nitro-2-phenylsulfanylbenzamide
CID 4876103
N-(5-methyl-2-pyridinyl)-4-nitro-2-(2H-tetrazol-5-yl)benzamide
CID 170434577
N-(4-methyl-1,3-thiazol-2-yl)-5-nitro-2-phenylsulfanylbenzamide
CID 4785487
N-(4-chloro-2-pyridinyl)-2-methyl-5-nitrobenzamide
CID 115627296
4-chloro-2-fluoro-N-(5-methyl-2-pyridinyl)benzamide
CID 26028133

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)sulfanyl-N-(5-methyl-2-pyridinyl)-5-nitrobenzamide?
The IUPAC name of 2-(4-chlorophenyl)sulfanyl-N-(5-methyl-2-pyridinyl)-5-nitrobenzamide (CID 35022110) is 2-(4-chlorophenyl)sulfanyl-N-(5-methyl-2-pyridinyl)-5-nitrobenzamide.
What is the SMILES notation for 2-(4-chlorophenyl)sulfanyl-N-(5-methyl-2-pyridinyl)-5-nitrobenzamide?
The canonical SMILES for 2-(4-chlorophenyl)sulfanyl-N-(5-methyl-2-pyridinyl)-5-nitrobenzamide is Cc1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2Sc2ccc(Cl)cc2)nc1.
What is the InChIKey of 2-(4-chlorophenyl)sulfanyl-N-(5-methyl-2-pyridinyl)-5-nitrobenzamide?
The InChIKey is VOLWLICOXWXPPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClN3O3S/c1-12-2-9-18(21-11-12)22-19(24)16-10-14(23(25)26)5-8-17(16)27-15-6-3-13(20)4-7-15/h2-11H,1H3,(H,21,22,24).
What are the key properties of 2-(4-chlorophenyl)sulfanyl-N-(5-methyl-2-pyridinyl)-5-nitrobenzamide?
2-(4-chlorophenyl)sulfanyl-N-(5-methyl-2-pyridinyl)-5-nitrobenzamide has a molecular weight of 399.86 g/mol, XLogP of 5.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)sulfanyl-N-(5-methyl-2-pyridinyl)-5-nitrobenzamide is sourced from PubChem (CID 35022110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).