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

C18H16Cl2N4O6S — CID 3690405

IUPAC3-[3-(3-chloro-4-nitroanilino)-3-oxopropyl]sulfanyl-N-(3-chloro-4-nitrophenyl)propanamide
SMILESO=C(CCSCCC(=O)Nc1ccc([N+](=O)[O-])c(Cl)c1)Nc1ccc([N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C18H16Cl2N4O6S/c19-13-9-11(1-3-15(13)23(27)28)21-17(25)5-7-31-8-6-18(26)22-12-2-4-16(24(29)30)14(20)10-12/h1-4,9-10H,5-8H2,(H,21,25)(H,22,26)
InChIKeyNEBAFCCCFCNHNX-UHFFFAOYSA-N
MW487.32 g/mol
LogP4.90
Rot. Bonds10

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

3-[3-(3-chloro-4-nitroanilino)-3-oxopropyl]sulfanyl-N-(3-chloro-4-nitrophenyl)propanamide (PubChem CID 3690405) has the molecular formula C18H16Cl2N4O6S and a molecular weight of 487.32 g/mol. Its IUPAC name is 3-[3-(3-chloro-4-nitroanilino)-3-oxopropyl]sulfanyl-N-(3-chloro-4-nitrophenyl)propanamide.

Molecular Properties

Compound Name3-[3-(3-chloro-4-nitroanilino)-3-oxopropyl]sulfanyl-N-(3-chloro-4-nitrophenyl)propanamide
PubChem CID3690405
Molecular FormulaC18H16Cl2N4O6S
Molecular Weight487.32 g/mol
Exact Mass486.02
IUPAC Name3-[3-(3-chloro-4-nitroanilino)-3-oxopropyl]sulfanyl-N-(3-chloro-4-nitrophenyl)propanamide
SMILESO=C(CCSCCC(=O)Nc1ccc([N+](=O)[O-])c(Cl)c1)Nc1ccc([N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C18H16Cl2N4O6S/c19-13-9-11(1-3-15(13)23(27)28)21-17(25)5-7-31-8-6-18(26)22-12-2-4-16(24(29)30)14(20)10-12/h1-4,9-10H,5-8H2,(H,21,25)(H,22,26)
InChIKeyNEBAFCCCFCNHNX-UHFFFAOYSA-N
XLogP4.90
TPSA144.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.32
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

2-[2-(3-chloro-4-nitroanilino)-2-oxoethyl]sulfanylacetic acid
CID 104570274
N,N'-bis(4-chloro-3-nitrophenyl)butanediamide
CID 3339507
N-(3-chloro-4-nitrophenyl)-3-piperidin-4-ylpropanamide
CID 82865757
2-anilino-N-(3-chloro-4-nitrophenyl)acetamide
CID 82865777
N-(3-chloro-4-nitrophenyl)-3-piperidin-2-ylpropanamide
CID 82865738
N,N'-bis(4-chloro-3-nitrophenyl)decanediamide
CID 17080083
2-(1-aminocyclopentyl)-N-(3-chloro-4-nitrophenyl)acetamide
CID 82864692
2-(2-aminoethoxy)-N-(3-chloro-4-nitrophenyl)acetamide
CID 82864620
ethyl N-(3-chloro-4-nitrophenyl)carbamate
CID 22921588
4-amino-N-(4-chloro-3-nitrophenyl)butanamide
CID 43708466
N-(3-chloro-4-hydroxyphenyl)-3-ethylsulfanylpropanamide
CID 75500808
2-bromo-N-(3-chloro-4-nitrophenyl)butanamide
CID 82864976

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-chloro-4-nitroanilino)-3-oxopropyl]sulfanyl-N-(3-chloro-4-nitrophenyl)propanamide?
The IUPAC name of 3-[3-(3-chloro-4-nitroanilino)-3-oxopropyl]sulfanyl-N-(3-chloro-4-nitrophenyl)propanamide (CID 3690405) is 3-[3-(3-chloro-4-nitroanilino)-3-oxopropyl]sulfanyl-N-(3-chloro-4-nitrophenyl)propanamide.
What is the SMILES notation for 3-[3-(3-chloro-4-nitroanilino)-3-oxopropyl]sulfanyl-N-(3-chloro-4-nitrophenyl)propanamide?
The canonical SMILES for 3-[3-(3-chloro-4-nitroanilino)-3-oxopropyl]sulfanyl-N-(3-chloro-4-nitrophenyl)propanamide is O=C(CCSCCC(=O)Nc1ccc([N+](=O)[O-])c(Cl)c1)Nc1ccc([N+](=O)[O-])c(Cl)c1.
What is the InChIKey of 3-[3-(3-chloro-4-nitroanilino)-3-oxopropyl]sulfanyl-N-(3-chloro-4-nitrophenyl)propanamide?
The InChIKey is NEBAFCCCFCNHNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl2N4O6S/c19-13-9-11(1-3-15(13)23(27)28)21-17(25)5-7-31-8-6-18(26)22-12-2-4-16(24(29)30)14(20)10-12/h1-4,9-10H,5-8H2,(H,21,25)(H,22,26).
What are the key properties of 3-[3-(3-chloro-4-nitroanilino)-3-oxopropyl]sulfanyl-N-(3-chloro-4-nitrophenyl)propanamide?
3-[3-(3-chloro-4-nitroanilino)-3-oxopropyl]sulfanyl-N-(3-chloro-4-nitrophenyl)propanamide has a molecular weight of 487.32 g/mol, XLogP of 4.90, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-chloro-4-nitroanilino)-3-oxopropyl]sulfanyl-N-(3-chloro-4-nitrophenyl)propanamide is sourced from PubChem (CID 3690405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).