2-(4-methoxyphenyl)sulfanyl-N-(2-methyl-3-nitrophenyl)propanamide

C17H18N2O4S — CID 43908731

IUPAC2-(4-methoxyphenyl)sulfanyl-N-(2-methyl-3-nitrophenyl)propanamide
SMILESCOc1ccc(SC(C)C(=O)Nc2cccc([N+](=O)[O-])c2C)cc1
InChIInChI=1S/C17H18N2O4S/c1-11-15(5-4-6-16(11)19(21)22)18-17(20)12(2)24-14-9-7-13(23-3)8-10-14/h4-10,12H,1-3H3,(H,18,20)
InChIKeyTZVRLYOUEZPHLH-UHFFFAOYSA-N
MW346.41 g/mol
LogP4.03
Rot. Bonds6

About 2-(4-methoxyphenyl)sulfanyl-N-(2-methyl-3-nitrophenyl)propanamide

2-(4-methoxyphenyl)sulfanyl-N-(2-methyl-3-nitrophenyl)propanamide (PubChem CID 43908731) has the molecular formula C17H18N2O4S and a molecular weight of 346.41 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)sulfanyl-N-(2-methyl-3-nitrophenyl)propanamide.

Molecular Properties

Compound Name2-(4-methoxyphenyl)sulfanyl-N-(2-methyl-3-nitrophenyl)propanamide
PubChem CID43908731
Molecular FormulaC17H18N2O4S
Molecular Weight346.41 g/mol
Exact Mass346.10
IUPAC Name2-(4-methoxyphenyl)sulfanyl-N-(2-methyl-3-nitrophenyl)propanamide
SMILESCOc1ccc(SC(C)C(=O)Nc2cccc([N+](=O)[O-])c2C)cc1
InChIInChI=1S/C17H18N2O4S/c1-11-15(5-4-6-16(11)19(21)22)18-17(20)12(2)24-14-9-7-13(23-3)8-10-14/h4-10,12H,1-3H3,(H,18,20)
InChIKeyTZVRLYOUEZPHLH-UHFFFAOYSA-N
XLogP4.03
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 54.03
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

(2S)-N-(3-chloro-2-methylphenyl)-2-(4-methoxyphenyl)sulfanylpropanamide
CID 27971654
(2S)-2-naphthalen-2-ylsulfanyl-N-(2-nitrophenyl)propanamide
CID 7793144
2-(4-methoxyphenyl)sulfanyl-N-[2-(trifluoromethyl)phenyl]propanamide
CID 46772610
(2S)-2-(4-methoxyphenyl)sulfanyl-N-(2-phenylsulfanylphenyl)propanamide
CID 94011837
2-(4-iodophenoxy)-N-(2-methyl-3-nitrophenyl)propanamide
CID 17358897
N-(2,4-dimethylphenyl)-2-(4-methoxyphenyl)sulfanylpropanamide
CID 43906041
(2R)-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-nitrophenyl)propanamide
CID 7241906
tert-butyl N-[(2R)-1-(2-methyl-3-nitroanilino)-1-oxopropan-2-yl]carbamate
CID 94097115
(2S)-N-[2-[(2R)-butan-2-yl]phenyl]-2-(4-methoxyphenyl)sulfanylpropanamide
CID 8907596
(2S)-N-(3-methoxyphenyl)-2-(4-methoxyphenyl)sulfanylpropanamide
CID 26649421
(2S)-N-(2,6-diethylphenyl)-2-(4-methoxyphenyl)sulfanylpropanamide
CID 28631658
2-amino-3-methoxy-N-(2-methyl-3-nitrophenyl)propanamide
CID 81082853

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)sulfanyl-N-(2-methyl-3-nitrophenyl)propanamide?
The IUPAC name of 2-(4-methoxyphenyl)sulfanyl-N-(2-methyl-3-nitrophenyl)propanamide (CID 43908731) is 2-(4-methoxyphenyl)sulfanyl-N-(2-methyl-3-nitrophenyl)propanamide.
What is the SMILES notation for 2-(4-methoxyphenyl)sulfanyl-N-(2-methyl-3-nitrophenyl)propanamide?
The canonical SMILES for 2-(4-methoxyphenyl)sulfanyl-N-(2-methyl-3-nitrophenyl)propanamide is COc1ccc(SC(C)C(=O)Nc2cccc([N+](=O)[O-])c2C)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)sulfanyl-N-(2-methyl-3-nitrophenyl)propanamide?
The InChIKey is TZVRLYOUEZPHLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O4S/c1-11-15(5-4-6-16(11)19(21)22)18-17(20)12(2)24-14-9-7-13(23-3)8-10-14/h4-10,12H,1-3H3,(H,18,20).
What are the key properties of 2-(4-methoxyphenyl)sulfanyl-N-(2-methyl-3-nitrophenyl)propanamide?
2-(4-methoxyphenyl)sulfanyl-N-(2-methyl-3-nitrophenyl)propanamide has a molecular weight of 346.41 g/mol, XLogP of 4.03, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)sulfanyl-N-(2-methyl-3-nitrophenyl)propanamide is sourced from PubChem (CID 43908731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).