N-(4-acetamidophenyl)-2-[2-(2-nitroanilino)-2-oxoethyl]sulfanylpentanamide

C21H24N4O5S — CID 3304381

IUPACN-(4-acetamidophenyl)-2-[2-(2-nitroanilino)-2-oxoethyl]sulfanylpentanamide
SMILESCCCC(SCC(=O)Nc1ccccc1[N+](=O)[O-])C(=O)Nc1ccc(NC(C)=O)cc1
InChIInChI=1S/C21H24N4O5S/c1-3-6-19(21(28)23-16-11-9-15(10-12-16)22-14(2)26)31-13-20(27)24-17-7-4-5-8-18(17)25(29)30/h4-5,7-12,19H,3,6,13H2,1-2H3,(H,22,26)(H,23,28)(H,24,27)
InChIKeyNECFBPPLMJAYDQ-UHFFFAOYSA-N
MW444.51 g/mol
LogP4.03
Rot. Bonds10

About N-(4-acetamidophenyl)-2-[2-(2-nitroanilino)-2-oxoethyl]sulfanylpentanamide

N-(4-acetamidophenyl)-2-[2-(2-nitroanilino)-2-oxoethyl]sulfanylpentanamide (PubChem CID 3304381) has the molecular formula C21H24N4O5S and a molecular weight of 444.51 g/mol. Its IUPAC name is N-(4-acetamidophenyl)-2-[2-(2-nitroanilino)-2-oxoethyl]sulfanylpentanamide.

Molecular Properties

Compound NameN-(4-acetamidophenyl)-2-[2-(2-nitroanilino)-2-oxoethyl]sulfanylpentanamide
PubChem CID3304381
Molecular FormulaC21H24N4O5S
Molecular Weight444.51 g/mol
Exact Mass444.15
IUPAC NameN-(4-acetamidophenyl)-2-[2-(2-nitroanilino)-2-oxoethyl]sulfanylpentanamide
SMILESCCCC(SCC(=O)Nc1ccccc1[N+](=O)[O-])C(=O)Nc1ccc(NC(C)=O)cc1
InChIInChI=1S/C21H24N4O5S/c1-3-6-19(21(28)23-16-11-9-15(10-12-16)22-14(2)26)31-13-20(27)24-17-7-4-5-8-18(17)25(29)30/h4-5,7-12,19H,3,6,13H2,1-2H3,(H,22,26)(H,23,28)(H,24,27)
InChIKeyNECFBPPLMJAYDQ-UHFFFAOYSA-N
XLogP4.03
TPSA130.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.51
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

ethyl 4-[2-[2-(2-nitroanilino)-2-oxoethyl]sulfanylpentanoylamino]benzoate
CID 4006501
N,N'-bis(2-nitrophenyl)propanediamide
CID 3819304
2-(2-aminopropylsulfanyl)-N-(2-nitrophenyl)acetamide
CID 66219199
1-(2-nitrophenyl)-3-propylurea
CID 31682023
2-(3-amino-2-methylpropyl)sulfanyl-N-(2-nitrophenyl)acetamide
CID 66226752
1-(2-nitrophenyl)-3-phenylurea
CID 4109613
N-(4-acetamidophenyl)-2-(2-nitrophenoxy)propanamide
CID 4810380
3-[2-(2-nitroanilino)-2-oxoethyl]sulfanylpropanoic acid
CID 43238017
2-(3-methyl-1-morpholin-4-yl-1-oxobutan-2-yl)sulfanyl-N-(2-nitrophenyl)acetamide
CID 3490832
2-(4-ethylpiperazin-1-yl)-N-(2-nitrophenyl)acetamide
CID 22199010
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-(2-nitrophenyl)acetamide
CID 2879195
(2R)-N-(4-acetamidophenyl)-2-aminopentanamide
CID 113263757

Frequently Asked Questions

What is the IUPAC name of N-(4-acetamidophenyl)-2-[2-(2-nitroanilino)-2-oxoethyl]sulfanylpentanamide?
The IUPAC name of N-(4-acetamidophenyl)-2-[2-(2-nitroanilino)-2-oxoethyl]sulfanylpentanamide (CID 3304381) is N-(4-acetamidophenyl)-2-[2-(2-nitroanilino)-2-oxoethyl]sulfanylpentanamide.
What is the SMILES notation for N-(4-acetamidophenyl)-2-[2-(2-nitroanilino)-2-oxoethyl]sulfanylpentanamide?
The canonical SMILES for N-(4-acetamidophenyl)-2-[2-(2-nitroanilino)-2-oxoethyl]sulfanylpentanamide is CCCC(SCC(=O)Nc1ccccc1[N+](=O)[O-])C(=O)Nc1ccc(NC(C)=O)cc1.
What is the InChIKey of N-(4-acetamidophenyl)-2-[2-(2-nitroanilino)-2-oxoethyl]sulfanylpentanamide?
The InChIKey is NECFBPPLMJAYDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O5S/c1-3-6-19(21(28)23-16-11-9-15(10-12-16)22-14(2)26)31-13-20(27)24-17-7-4-5-8-18(17)25(29)30/h4-5,7-12,19H,3,6,13H2,1-2H3,(H,22,26)(H,23,28)(H,24,27).
What are the key properties of N-(4-acetamidophenyl)-2-[2-(2-nitroanilino)-2-oxoethyl]sulfanylpentanamide?
N-(4-acetamidophenyl)-2-[2-(2-nitroanilino)-2-oxoethyl]sulfanylpentanamide has a molecular weight of 444.51 g/mol, XLogP of 4.03, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetamidophenyl)-2-[2-(2-nitroanilino)-2-oxoethyl]sulfanylpentanamide is sourced from PubChem (CID 3304381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).