3-[3-(4-methoxy-2-nitroanilino)-3-oxopropyl]sulfanyl-N-(4-methoxy-2-nitrophenyl)propanamide

C20H22N4O8S — CID 5142693

IUPAC3-[3-(4-methoxy-2-nitroanilino)-3-oxopropyl]sulfanyl-N-(4-methoxy-2-nitrophenyl)propanamide
SMILESCOc1ccc(NC(=O)CCSCCC(=O)Nc2ccc(OC)cc2[N+](=O)[O-])c([N+](=O)[O-])c1
InChIInChI=1S/C20H22N4O8S/c1-31-13-3-5-15(17(11-13)23(27)28)21-19(25)7-9-33-10-8-20(26)22-16-6-4-14(32-2)12-18(16)24(29)30/h3-6,11-12H,7-10H2,1-2H3,(H,21,25)(H,22,26)
InChIKeySKDHYBCFUWQWOF-UHFFFAOYSA-N
MW478.48 g/mol
LogP3.61
Rot. Bonds12

About 3-[3-(4-methoxy-2-nitroanilino)-3-oxopropyl]sulfanyl-N-(4-methoxy-2-nitrophenyl)propanamide

3-[3-(4-methoxy-2-nitroanilino)-3-oxopropyl]sulfanyl-N-(4-methoxy-2-nitrophenyl)propanamide (PubChem CID 5142693) has the molecular formula C20H22N4O8S and a molecular weight of 478.48 g/mol. Its IUPAC name is 3-[3-(4-methoxy-2-nitroanilino)-3-oxopropyl]sulfanyl-N-(4-methoxy-2-nitrophenyl)propanamide.

Molecular Properties

Compound Name3-[3-(4-methoxy-2-nitroanilino)-3-oxopropyl]sulfanyl-N-(4-methoxy-2-nitrophenyl)propanamide
PubChem CID5142693
Molecular FormulaC20H22N4O8S
Molecular Weight478.48 g/mol
Exact Mass478.12
IUPAC Name3-[3-(4-methoxy-2-nitroanilino)-3-oxopropyl]sulfanyl-N-(4-methoxy-2-nitrophenyl)propanamide
SMILESCOc1ccc(NC(=O)CCSCCC(=O)Nc2ccc(OC)cc2[N+](=O)[O-])c([N+](=O)[O-])c1
InChIInChI=1S/C20H22N4O8S/c1-31-13-3-5-15(17(11-13)23(27)28)21-19(25)7-9-33-10-8-20(26)22-16-6-4-14(32-2)12-18(16)24(29)30/h3-6,11-12H,7-10H2,1-2H3,(H,21,25)(H,22,26)
InChIKeySKDHYBCFUWQWOF-UHFFFAOYSA-N
XLogP3.61
TPSA162.94 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.48
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]sulfanylpropanoate
CID 8785649
N-(4-methoxy-2-nitrophenyl)-3-phenylsulfanylpropanamide
CID 2975810
4-hydroxy-N-(4-methoxy-2-nitrophenyl)pentanamide
CID 79204847
3-ethoxy-N-(4-methoxy-2-nitrophenyl)propanamide
CID 2975661
2-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]sulfanylacetic acid
CID 115569447
3-[3-(2,4-dimethoxyanilino)-3-oxopropyl]sulfanyl-N-(2,4-dimethoxyphenyl)propanamide
CID 2933269
N-(4-methoxy-2-nitrophenyl)-2-nitrosoacetamide
CID 90848222
N-(4-methoxy-2-nitrophenyl)-4-(4-methylphenyl)-4-oxobutanamide
CID 108807672
N-(4-methoxy-2-nitrophenyl)-2-phenylacetamide
CID 3101369
N-(4-methoxy-2-nitrophenyl)-3-(5-methylfuran-2-yl)propanamide
CID 16648625
3-(3,5-dimethylpyrazol-1-yl)-N-(4-methoxy-2-nitrophenyl)propanamide
CID 19553863
3-amino-N-(4-methoxy-2-nitrophenyl)butanamide
CID 60835998

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-methoxy-2-nitroanilino)-3-oxopropyl]sulfanyl-N-(4-methoxy-2-nitrophenyl)propanamide?
The IUPAC name of 3-[3-(4-methoxy-2-nitroanilino)-3-oxopropyl]sulfanyl-N-(4-methoxy-2-nitrophenyl)propanamide (CID 5142693) is 3-[3-(4-methoxy-2-nitroanilino)-3-oxopropyl]sulfanyl-N-(4-methoxy-2-nitrophenyl)propanamide.
What is the SMILES notation for 3-[3-(4-methoxy-2-nitroanilino)-3-oxopropyl]sulfanyl-N-(4-methoxy-2-nitrophenyl)propanamide?
The canonical SMILES for 3-[3-(4-methoxy-2-nitroanilino)-3-oxopropyl]sulfanyl-N-(4-methoxy-2-nitrophenyl)propanamide is COc1ccc(NC(=O)CCSCCC(=O)Nc2ccc(OC)cc2[N+](=O)[O-])c([N+](=O)[O-])c1.
What is the InChIKey of 3-[3-(4-methoxy-2-nitroanilino)-3-oxopropyl]sulfanyl-N-(4-methoxy-2-nitrophenyl)propanamide?
The InChIKey is SKDHYBCFUWQWOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O8S/c1-31-13-3-5-15(17(11-13)23(27)28)21-19(25)7-9-33-10-8-20(26)22-16-6-4-14(32-2)12-18(16)24(29)30/h3-6,11-12H,7-10H2,1-2H3,(H,21,25)(H,22,26).
What are the key properties of 3-[3-(4-methoxy-2-nitroanilino)-3-oxopropyl]sulfanyl-N-(4-methoxy-2-nitrophenyl)propanamide?
3-[3-(4-methoxy-2-nitroanilino)-3-oxopropyl]sulfanyl-N-(4-methoxy-2-nitrophenyl)propanamide has a molecular weight of 478.48 g/mol, XLogP of 3.61, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-methoxy-2-nitroanilino)-3-oxopropyl]sulfanyl-N-(4-methoxy-2-nitrophenyl)propanamide is sourced from PubChem (CID 5142693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).