2-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-N-(4-methyl-2-nitrophenyl)acetamide

C18H19N3O4S — CID 3928113

IUPAC2-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-N-(4-methyl-2-nitrophenyl)acetamide
SMILESCc1cccc(NC(=O)CSCC(=O)Nc2ccc(C)cc2[N+](=O)[O-])c1
InChIInChI=1S/C18H19N3O4S/c1-12-4-3-5-14(8-12)19-17(22)10-26-11-18(23)20-15-7-6-13(2)9-16(15)21(24)25/h3-9H,10-11H2,1-2H3,(H,19,22)(H,20,23)
InChIKeyHEVDCAKGUSZXHD-UHFFFAOYSA-N
MW373.43 g/mol
LogP3.52
Rot. Bonds7

About 2-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-N-(4-methyl-2-nitrophenyl)acetamide

2-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-N-(4-methyl-2-nitrophenyl)acetamide (PubChem CID 3928113) has the molecular formula C18H19N3O4S and a molecular weight of 373.43 g/mol. Its IUPAC name is 2-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-N-(4-methyl-2-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-N-(4-methyl-2-nitrophenyl)acetamide
PubChem CID3928113
Molecular FormulaC18H19N3O4S
Molecular Weight373.43 g/mol
Exact Mass373.11
IUPAC Name2-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-N-(4-methyl-2-nitrophenyl)acetamide
SMILESCc1cccc(NC(=O)CSCC(=O)Nc2ccc(C)cc2[N+](=O)[O-])c1
InChIInChI=1S/C18H19N3O4S/c1-12-4-3-5-14(8-12)19-17(22)10-26-11-18(23)20-15-7-6-13(2)9-16(15)21(24)25/h3-9H,10-11H2,1-2H3,(H,19,22)(H,20,23)
InChIKeyHEVDCAKGUSZXHD-UHFFFAOYSA-N
XLogP3.52
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 53.52
H-Bond Donors ≤ 52
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-(2-aminoethylsulfanyl)-N-(4-methyl-2-nitrophenyl)acetamide
CID 84551895
2-bromo-N-(4-methyl-2-nitrophenyl)acetamide
CID 3415346
2-[2-(2-hydroxyanilino)-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide
CID 51284419
N-(2,4-dichlorophenyl)-2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetamide
CID 7732087
N,N'-bis(4-methyl-2-nitrophenyl)pentanediamide
CID 4123173
2-(methylamino)-N-(4-methyl-2-nitrophenyl)acetamide
CID 43218210
2-[3-[2-(4-methyl-2-nitroanilino)-2-oxoethyl]sulfanylquinoxalin-2-yl]sulfanyl-N-(4-methyl-2-nitrophenyl)acetamide
CID 23798506
2-[2-(3-acetylanilino)-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide
CID 9095730
2-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide
CID 967041
N-(2,3-dichlorophenyl)-2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetamide
CID 51158819
[2-(4-methyl-2-nitroanilino)-2-oxoethyl] N,N-dimethylcarbamodithioate
CID 3985063
2-[2-(2,5-dichloroanilino)-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide
CID 7731437

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-N-(4-methyl-2-nitrophenyl)acetamide?
The IUPAC name of 2-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-N-(4-methyl-2-nitrophenyl)acetamide (CID 3928113) is 2-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-N-(4-methyl-2-nitrophenyl)acetamide.
What is the SMILES notation for 2-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-N-(4-methyl-2-nitrophenyl)acetamide?
The canonical SMILES for 2-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-N-(4-methyl-2-nitrophenyl)acetamide is Cc1cccc(NC(=O)CSCC(=O)Nc2ccc(C)cc2[N+](=O)[O-])c1.
What is the InChIKey of 2-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-N-(4-methyl-2-nitrophenyl)acetamide?
The InChIKey is HEVDCAKGUSZXHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O4S/c1-12-4-3-5-14(8-12)19-17(22)10-26-11-18(23)20-15-7-6-13(2)9-16(15)21(24)25/h3-9H,10-11H2,1-2H3,(H,19,22)(H,20,23).
What are the key properties of 2-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-N-(4-methyl-2-nitrophenyl)acetamide?
2-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-N-(4-methyl-2-nitrophenyl)acetamide has a molecular weight of 373.43 g/mol, XLogP of 3.52, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-N-(4-methyl-2-nitrophenyl)acetamide is sourced from PubChem (CID 3928113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).