2-(1,4-dioxonaphthalen-2-yl)sulfanyl-N-(2-methylphenyl)propanamide

C20H17NO3S — CID 5279650

IUPAC2-(1,4-dioxonaphthalen-2-yl)sulfanyl-N-(2-methylphenyl)propanamide
SMILESCc1ccccc1NC(=O)C(C)SC1=CC(=O)c2ccccc2C1=O
InChIInChI=1S/C20H17NO3S/c1-12-7-3-6-10-16(12)21-20(24)13(2)25-18-11-17(22)14-8-4-5-9-15(14)19(18)23/h3-11,13H,1-2H3,(H,21,24)
InChIKeyGTNCYKONCLPMLM-UHFFFAOYSA-N
MW351.43 g/mol
LogP4.02
Rot. Bonds4

About 2-(1,4-dioxonaphthalen-2-yl)sulfanyl-N-(2-methylphenyl)propanamide

2-(1,4-dioxonaphthalen-2-yl)sulfanyl-N-(2-methylphenyl)propanamide (PubChem CID 5279650) has the molecular formula C20H17NO3S and a molecular weight of 351.43 g/mol. Its IUPAC name is 2-(1,4-dioxonaphthalen-2-yl)sulfanyl-N-(2-methylphenyl)propanamide.

Molecular Properties

Compound Name2-(1,4-dioxonaphthalen-2-yl)sulfanyl-N-(2-methylphenyl)propanamide
PubChem CID5279650
Molecular FormulaC20H17NO3S
Molecular Weight351.43 g/mol
Exact Mass351.09
IUPAC Name2-(1,4-dioxonaphthalen-2-yl)sulfanyl-N-(2-methylphenyl)propanamide
SMILESCc1ccccc1NC(=O)C(C)SC1=CC(=O)c2ccccc2C1=O
InChIInChI=1S/C20H17NO3S/c1-12-7-3-6-10-16(12)21-20(24)13(2)25-18-11-17(22)14-8-4-5-9-15(14)19(18)23/h3-11,13H,1-2H3,(H,21,24)
InChIKeyGTNCYKONCLPMLM-UHFFFAOYSA-N
XLogP4.02
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)propanamide
CID 6550766
2-[1-(2-methylanilino)-1-oxopropan-2-yl]sulfanylbenzoic acid
CID 17494567
(2R)-2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylphenyl)propanamide
CID 7743319
N-(2-methylphenyl)-2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]propanamide
CID 53292076
2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)-N-(2-methylphenyl)propanamide
CID 3588018
2-chloro-N-(2-methylphenyl)propanamide
CID 3858908
N-[2-[3-[1-(2-methylanilino)-1-oxopropan-2-yl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]phenyl]benzamide
CID 135969735
2-amino-N-(2-methylphenyl)propanamide;hydrochloride
CID 56832187
N-(2-methylphenyl)-2-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylpropanamide
CID 22776696
2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)propanamide
CID 112780189
2-[1-(3-chloro-4-methylphenyl)-6-oxopyridazin-3-yl]sulfanyl-N-(2-methylphenyl)propanamide
CID 46383738
3-methyl-N-(2-methylphenyl)-2-sulfanylbutanamide
CID 107021666

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-dioxonaphthalen-2-yl)sulfanyl-N-(2-methylphenyl)propanamide?
The IUPAC name of 2-(1,4-dioxonaphthalen-2-yl)sulfanyl-N-(2-methylphenyl)propanamide (CID 5279650) is 2-(1,4-dioxonaphthalen-2-yl)sulfanyl-N-(2-methylphenyl)propanamide.
What is the SMILES notation for 2-(1,4-dioxonaphthalen-2-yl)sulfanyl-N-(2-methylphenyl)propanamide?
The canonical SMILES for 2-(1,4-dioxonaphthalen-2-yl)sulfanyl-N-(2-methylphenyl)propanamide is Cc1ccccc1NC(=O)C(C)SC1=CC(=O)c2ccccc2C1=O.
What is the InChIKey of 2-(1,4-dioxonaphthalen-2-yl)sulfanyl-N-(2-methylphenyl)propanamide?
The InChIKey is GTNCYKONCLPMLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO3S/c1-12-7-3-6-10-16(12)21-20(24)13(2)25-18-11-17(22)14-8-4-5-9-15(14)19(18)23/h3-11,13H,1-2H3,(H,21,24).
What are the key properties of 2-(1,4-dioxonaphthalen-2-yl)sulfanyl-N-(2-methylphenyl)propanamide?
2-(1,4-dioxonaphthalen-2-yl)sulfanyl-N-(2-methylphenyl)propanamide has a molecular weight of 351.43 g/mol, XLogP of 4.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-dioxonaphthalen-2-yl)sulfanyl-N-(2-methylphenyl)propanamide is sourced from PubChem (CID 5279650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).