N-(4-methylphenyl)-2-[2-(4-nitroanilino)-2-oxoethyl]sulfanylacetamide

C17H17N3O4S — CID 55363585

IUPACN-(4-methylphenyl)-2-[2-(4-nitroanilino)-2-oxoethyl]sulfanylacetamide
SMILESCc1ccc(NC(=O)CSCC(=O)Nc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C17H17N3O4S/c1-12-2-4-13(5-3-12)18-16(21)10-25-11-17(22)19-14-6-8-15(9-7-14)20(23)24/h2-9H,10-11H2,1H3,(H,18,21)(H,19,22)
InChIKeyKSOGXDHCDHJJJX-UHFFFAOYSA-N
MW359.41 g/mol
LogP3.21
Rot. Bonds7

About N-(4-methylphenyl)-2-[2-(4-nitroanilino)-2-oxoethyl]sulfanylacetamide

N-(4-methylphenyl)-2-[2-(4-nitroanilino)-2-oxoethyl]sulfanylacetamide (PubChem CID 55363585) has the molecular formula C17H17N3O4S and a molecular weight of 359.41 g/mol. Its IUPAC name is N-(4-methylphenyl)-2-[2-(4-nitroanilino)-2-oxoethyl]sulfanylacetamide.

Molecular Properties

Compound NameN-(4-methylphenyl)-2-[2-(4-nitroanilino)-2-oxoethyl]sulfanylacetamide
PubChem CID55363585
Molecular FormulaC17H17N3O4S
Molecular Weight359.41 g/mol
Exact Mass359.09
IUPAC NameN-(4-methylphenyl)-2-[2-(4-nitroanilino)-2-oxoethyl]sulfanylacetamide
SMILESCc1ccc(NC(=O)CSCC(=O)Nc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C17H17N3O4S/c1-12-2-4-13(5-3-12)18-16(21)10-25-11-17(22)19-14-6-8-15(9-7-14)20(23)24/h2-9H,10-11H2,1H3,(H,18,21)(H,19,22)
InChIKeyKSOGXDHCDHJJJX-UHFFFAOYSA-N
XLogP3.21
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.41
LogP ≤ 53.21
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-(4-fluoro-3-nitroanilino)-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide
CID 40715000
2-(2-aminobutylsulfanyl)-N-(4-nitrophenyl)acetamide
CID 66229400
N-(4-methylphenyl)-2-[2-oxo-2-(4-phenylanilino)ethyl]sulfanylacetamide
CID 8880850
N-(4-fluorophenyl)-2-[(4-nitrophenyl)methylsulfanyl]acetamide
CID 882447
2-[methyl-[2-(4-nitrophenyl)sulfanylacetyl]amino]-N-(4-methylphenyl)acetamide
CID 9494019
N-[4-[[2-(4-nitrophenyl)sulfanylacetyl]amino]phenyl]propanamide
CID 55788390
N-(4-nitrophenyl)-2-phenylsulfanylacetamide
CID 3879245
3-[(4-methylphenyl)sulfonylamino]-N-(4-nitrophenyl)propanamide
CID 4181109
2-[(4-methylphenyl)methylsulfanyl]-N-[2-(4-nitroanilino)ethyl]acetamide
CID 9308837
2-[2-(4-methoxyphenoxy)ethylsulfanyl]-N-(4-nitrophenyl)acetamide
CID 49313212
ethyl 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetate
CID 4219982
2-nitro-N-(4-nitrophenyl)acetamide
CID 19743312

Frequently Asked Questions

What is the IUPAC name of N-(4-methylphenyl)-2-[2-(4-nitroanilino)-2-oxoethyl]sulfanylacetamide?
The IUPAC name of N-(4-methylphenyl)-2-[2-(4-nitroanilino)-2-oxoethyl]sulfanylacetamide (CID 55363585) is N-(4-methylphenyl)-2-[2-(4-nitroanilino)-2-oxoethyl]sulfanylacetamide.
What is the SMILES notation for N-(4-methylphenyl)-2-[2-(4-nitroanilino)-2-oxoethyl]sulfanylacetamide?
The canonical SMILES for N-(4-methylphenyl)-2-[2-(4-nitroanilino)-2-oxoethyl]sulfanylacetamide is Cc1ccc(NC(=O)CSCC(=O)Nc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of N-(4-methylphenyl)-2-[2-(4-nitroanilino)-2-oxoethyl]sulfanylacetamide?
The InChIKey is KSOGXDHCDHJJJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O4S/c1-12-2-4-13(5-3-12)18-16(21)10-25-11-17(22)19-14-6-8-15(9-7-14)20(23)24/h2-9H,10-11H2,1H3,(H,18,21)(H,19,22).
What are the key properties of N-(4-methylphenyl)-2-[2-(4-nitroanilino)-2-oxoethyl]sulfanylacetamide?
N-(4-methylphenyl)-2-[2-(4-nitroanilino)-2-oxoethyl]sulfanylacetamide has a molecular weight of 359.41 g/mol, XLogP of 3.21, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylphenyl)-2-[2-(4-nitroanilino)-2-oxoethyl]sulfanylacetamide is sourced from PubChem (CID 55363585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).