3-(2-chlorophenyl)sulfanyl-N-(3-nitrophenyl)propanamide

C15H13ClN2O3S — CID 2089572

IUPAC3-(2-chlorophenyl)sulfanyl-N-(3-nitrophenyl)propanamide
SMILESO=C(CCSc1ccccc1Cl)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H13ClN2O3S/c16-13-6-1-2-7-14(13)22-9-8-15(19)17-11-4-3-5-12(10-11)18(20)21/h1-7,10H,8-9H2,(H,17,19)
InChIKeyIIXNKHOCQMOBID-UHFFFAOYSA-N
MW336.80 g/mol
LogP4.37
Rot. Bonds6

About 3-(2-chlorophenyl)sulfanyl-N-(3-nitrophenyl)propanamide

3-(2-chlorophenyl)sulfanyl-N-(3-nitrophenyl)propanamide (PubChem CID 2089572) has the molecular formula C15H13ClN2O3S and a molecular weight of 336.80 g/mol. Its IUPAC name is 3-(2-chlorophenyl)sulfanyl-N-(3-nitrophenyl)propanamide.

Molecular Properties

Compound Name3-(2-chlorophenyl)sulfanyl-N-(3-nitrophenyl)propanamide
PubChem CID2089572
Molecular FormulaC15H13ClN2O3S
Molecular Weight336.80 g/mol
Exact Mass336.03
IUPAC Name3-(2-chlorophenyl)sulfanyl-N-(3-nitrophenyl)propanamide
SMILESO=C(CCSc1ccccc1Cl)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H13ClN2O3S/c16-13-6-1-2-7-14(13)22-9-8-15(19)17-11-4-3-5-12(10-11)18(20)21/h1-7,10H,8-9H2,(H,17,19)
InChIKeyIIXNKHOCQMOBID-UHFFFAOYSA-N
XLogP4.37
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.80
LogP ≤ 54.37
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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Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)sulfanyl-N-(3-nitrophenyl)propanamide?
The IUPAC name of 3-(2-chlorophenyl)sulfanyl-N-(3-nitrophenyl)propanamide (CID 2089572) is 3-(2-chlorophenyl)sulfanyl-N-(3-nitrophenyl)propanamide.
What is the SMILES notation for 3-(2-chlorophenyl)sulfanyl-N-(3-nitrophenyl)propanamide?
The canonical SMILES for 3-(2-chlorophenyl)sulfanyl-N-(3-nitrophenyl)propanamide is O=C(CCSc1ccccc1Cl)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-(2-chlorophenyl)sulfanyl-N-(3-nitrophenyl)propanamide?
The InChIKey is IIXNKHOCQMOBID-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN2O3S/c16-13-6-1-2-7-14(13)22-9-8-15(19)17-11-4-3-5-12(10-11)18(20)21/h1-7,10H,8-9H2,(H,17,19).
What are the key properties of 3-(2-chlorophenyl)sulfanyl-N-(3-nitrophenyl)propanamide?
3-(2-chlorophenyl)sulfanyl-N-(3-nitrophenyl)propanamide has a molecular weight of 336.80 g/mol, XLogP of 4.37, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)sulfanyl-N-(3-nitrophenyl)propanamide is sourced from PubChem (CID 2089572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).