2-[(3-chloro-2-pyridinyl)sulfanyl]-N-(3-nitrophenyl)propanamide

C14H12ClN3O3S — CID 51319427

IUPAC2-[(3-chloro-2-pyridinyl)sulfanyl]-N-(3-nitrophenyl)propanamide
SMILESCC(Sc1ncccc1Cl)C(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H12ClN3O3S/c1-9(22-14-12(15)6-3-7-16-14)13(19)17-10-4-2-5-11(8-10)18(20)21/h2-9H,1H3,(H,17,19)
InChIKeyBQEOHZWKZYPMHC-UHFFFAOYSA-N
MW337.79 g/mol
LogP3.76
Rot. Bonds5

About 2-[(3-chloro-2-pyridinyl)sulfanyl]-N-(3-nitrophenyl)propanamide

2-[(3-chloro-2-pyridinyl)sulfanyl]-N-(3-nitrophenyl)propanamide (PubChem CID 51319427) has the molecular formula C14H12ClN3O3S and a molecular weight of 337.79 g/mol. Its IUPAC name is 2-[(3-chloro-2-pyridinyl)sulfanyl]-N-(3-nitrophenyl)propanamide.

Molecular Properties

Compound Name2-[(3-chloro-2-pyridinyl)sulfanyl]-N-(3-nitrophenyl)propanamide
PubChem CID51319427
Molecular FormulaC14H12ClN3O3S
Molecular Weight337.79 g/mol
Exact Mass337.03
IUPAC Name2-[(3-chloro-2-pyridinyl)sulfanyl]-N-(3-nitrophenyl)propanamide
SMILESCC(Sc1ncccc1Cl)C(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H12ClN3O3S/c1-9(22-14-12(15)6-3-7-16-14)13(19)17-10-4-2-5-11(8-10)18(20)21/h2-9H,1H3,(H,17,19)
InChIKeyBQEOHZWKZYPMHC-UHFFFAOYSA-N
XLogP3.76
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.79
LogP ≤ 53.76
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

2-[(3-chloro-2-pyridinyl)sulfanyl]-N-(4-nitrophenyl)propanamide
CID 51319487
N-(3-acetylphenyl)-2-[(3-chloro-2-pyridinyl)sulfanyl]propanamide
CID 51319428
2-[(3-chloro-2-pyridinyl)sulfanyl]-N-(3-cyanophenyl)propanamide
CID 51319472
2-methylsulfanyl-N-(3-nitrophenyl)pyridine-3-carboxamide
CID 926631
1-(3-chloro-2-propan-2-ylsulfanylphenyl)-3-(3-nitrophenyl)urea
CID 2823272
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-nitrophenyl)propanamide
CID 4013525
(2S)-2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)propanamide
CID 2603126
2-(2,3-dichlorophenoxy)-N-(3-nitrophenyl)propanamide
CID 42990450
2-(3,4-dichlorophenoxy)-N-(3-nitrophenyl)propanamide
CID 13052549
(2S)-2-(2-chlorophenoxy)-N-(3-nitrophenyl)propanamide
CID 2631902
(2S)-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3-nitrophenyl)propanamide
CID 2661390
2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-nitrophenyl)propanamide
CID 78763049

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-2-pyridinyl)sulfanyl]-N-(3-nitrophenyl)propanamide?
The IUPAC name of 2-[(3-chloro-2-pyridinyl)sulfanyl]-N-(3-nitrophenyl)propanamide (CID 51319427) is 2-[(3-chloro-2-pyridinyl)sulfanyl]-N-(3-nitrophenyl)propanamide.
What is the SMILES notation for 2-[(3-chloro-2-pyridinyl)sulfanyl]-N-(3-nitrophenyl)propanamide?
The canonical SMILES for 2-[(3-chloro-2-pyridinyl)sulfanyl]-N-(3-nitrophenyl)propanamide is CC(Sc1ncccc1Cl)C(=O)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-[(3-chloro-2-pyridinyl)sulfanyl]-N-(3-nitrophenyl)propanamide?
The InChIKey is BQEOHZWKZYPMHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN3O3S/c1-9(22-14-12(15)6-3-7-16-14)13(19)17-10-4-2-5-11(8-10)18(20)21/h2-9H,1H3,(H,17,19).
What are the key properties of 2-[(3-chloro-2-pyridinyl)sulfanyl]-N-(3-nitrophenyl)propanamide?
2-[(3-chloro-2-pyridinyl)sulfanyl]-N-(3-nitrophenyl)propanamide has a molecular weight of 337.79 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-2-pyridinyl)sulfanyl]-N-(3-nitrophenyl)propanamide is sourced from PubChem (CID 51319427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).