N-[3-[2-[2-(2,5-dichlorophenyl)sulfanylacetyl]hydrazinyl]-3-oxopropyl]-4-nitrobenzamide

C18H16Cl2N4O5S — CID 24641172

IUPACN-[3-[2-[2-(2,5-dichlorophenyl)sulfanylacetyl]hydrazinyl]-3-oxopropyl]-4-nitrobenzamide
SMILESO=C(CCNC(=O)c1ccc([N+](=O)[O-])cc1)NNC(=O)CSc1cc(Cl)ccc1Cl
InChIInChI=1S/C18H16Cl2N4O5S/c19-12-3-6-14(20)15(9-12)30-10-17(26)23-22-16(25)7-8-21-18(27)11-1-4-13(5-2-11)24(28)29/h1-6,9H,7-8,10H2,(H,21,27)(H,22,25)(H,23,26)
InChIKeyMVRPATBQMPIVFQ-UHFFFAOYSA-N
MW471.32 g/mol
LogP2.96
Rot. Bonds8

About N-[3-[2-[2-(2,5-dichlorophenyl)sulfanylacetyl]hydrazinyl]-3-oxopropyl]-4-nitrobenzamide

N-[3-[2-[2-(2,5-dichlorophenyl)sulfanylacetyl]hydrazinyl]-3-oxopropyl]-4-nitrobenzamide (PubChem CID 24641172) has the molecular formula C18H16Cl2N4O5S and a molecular weight of 471.32 g/mol. Its IUPAC name is N-[3-[2-[2-(2,5-dichlorophenyl)sulfanylacetyl]hydrazinyl]-3-oxopropyl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[3-[2-[2-(2,5-dichlorophenyl)sulfanylacetyl]hydrazinyl]-3-oxopropyl]-4-nitrobenzamide
PubChem CID24641172
Molecular FormulaC18H16Cl2N4O5S
Molecular Weight471.32 g/mol
Exact Mass470.02
IUPAC NameN-[3-[2-[2-(2,5-dichlorophenyl)sulfanylacetyl]hydrazinyl]-3-oxopropyl]-4-nitrobenzamide
SMILESO=C(CCNC(=O)c1ccc([N+](=O)[O-])cc1)NNC(=O)CSc1cc(Cl)ccc1Cl
InChIInChI=1S/C18H16Cl2N4O5S/c19-12-3-6-14(20)15(9-12)30-10-17(26)23-22-16(25)7-8-21-18(27)11-1-4-13(5-2-11)24(28)29/h1-6,9H,7-8,10H2,(H,21,27)(H,22,25)(H,23,26)
InChIKeyMVRPATBQMPIVFQ-UHFFFAOYSA-N
XLogP2.96
TPSA130.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.32
LogP ≤ 52.96
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

N-[3-[2-(2,5-dichlorobenzoyl)hydrazinyl]-3-oxopropyl]-4-nitrobenzamide
CID 18229739
N-[3-[2-(4-chlorobenzoyl)hydrazinyl]-3-oxopropyl]-4-nitrobenzamide
CID 2678141
N-[3-[2-(2,4-dichlorophenyl)ethylamino]-3-oxopropyl]-4-nitrobenzamide
CID 9246410
4-chloro-N'-[2-(4-nitrophenyl)sulfanylacetyl]benzohydrazide
CID 4832063
2-(2,5-dichlorophenyl)sulfanyl-N-(2-methyl-5-nitrophenyl)acetamide
CID 7870436
2-chloro-N'-[2-(2-fluorophenyl)sulfanylacetyl]-5-nitrobenzohydrazide
CID 9417975
N-[3-[2-(ethylcarbamothioyl)hydrazinyl]-3-oxopropyl]-4-nitrobenzamide
CID 7977380
N-[3-(3-chloro-4-methylanilino)-3-oxopropyl]-4-nitrobenzamide
CID 2665844
N'-[2-(2,5-dichlorophenyl)sulfanylacetyl]-3-fluoro-4-methylbenzohydrazide
CID 9091295
N-[3-[2-[2-(2-fluorophenyl)sulfanylacetyl]hydrazinyl]-3-oxopropyl]benzamide
CID 24641284
2-[3-[(4-nitrobenzoyl)amino]propanoylamino]acetic acid
CID 119171145
N-[3-(2,5-difluoroanilino)-3-oxopropyl]-4-nitrobenzamide
CID 4794523

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[2-(2,5-dichlorophenyl)sulfanylacetyl]hydrazinyl]-3-oxopropyl]-4-nitrobenzamide?
The IUPAC name of N-[3-[2-[2-(2,5-dichlorophenyl)sulfanylacetyl]hydrazinyl]-3-oxopropyl]-4-nitrobenzamide (CID 24641172) is N-[3-[2-[2-(2,5-dichlorophenyl)sulfanylacetyl]hydrazinyl]-3-oxopropyl]-4-nitrobenzamide.
What is the SMILES notation for N-[3-[2-[2-(2,5-dichlorophenyl)sulfanylacetyl]hydrazinyl]-3-oxopropyl]-4-nitrobenzamide?
The canonical SMILES for N-[3-[2-[2-(2,5-dichlorophenyl)sulfanylacetyl]hydrazinyl]-3-oxopropyl]-4-nitrobenzamide is O=C(CCNC(=O)c1ccc([N+](=O)[O-])cc1)NNC(=O)CSc1cc(Cl)ccc1Cl.
What is the InChIKey of N-[3-[2-[2-(2,5-dichlorophenyl)sulfanylacetyl]hydrazinyl]-3-oxopropyl]-4-nitrobenzamide?
The InChIKey is MVRPATBQMPIVFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl2N4O5S/c19-12-3-6-14(20)15(9-12)30-10-17(26)23-22-16(25)7-8-21-18(27)11-1-4-13(5-2-11)24(28)29/h1-6,9H,7-8,10H2,(H,21,27)(H,22,25)(H,23,26).
What are the key properties of N-[3-[2-[2-(2,5-dichlorophenyl)sulfanylacetyl]hydrazinyl]-3-oxopropyl]-4-nitrobenzamide?
N-[3-[2-[2-(2,5-dichlorophenyl)sulfanylacetyl]hydrazinyl]-3-oxopropyl]-4-nitrobenzamide has a molecular weight of 471.32 g/mol, XLogP of 2.96, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[2-(2,5-dichlorophenyl)sulfanylacetyl]hydrazinyl]-3-oxopropyl]-4-nitrobenzamide is sourced from PubChem (CID 24641172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).