N'-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-4-nitrobenzohydrazide

C16H14ClN3O4S — CID 27994605

IUPACN'-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-4-nitrobenzohydrazide
SMILESO=C(CSCc1ccc(Cl)cc1)NNC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H14ClN3O4S/c17-13-5-1-11(2-6-13)9-25-10-15(21)18-19-16(22)12-3-7-14(8-4-12)20(23)24/h1-8H,9-10H2,(H,18,21)(H,19,22)
InChIKeyJOTWOCABPYXCGQ-UHFFFAOYSA-N
MW379.83 g/mol
LogP2.94
Rot. Bonds6

About N'-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-4-nitrobenzohydrazide

N'-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-4-nitrobenzohydrazide (PubChem CID 27994605) has the molecular formula C16H14ClN3O4S and a molecular weight of 379.83 g/mol. Its IUPAC name is N'-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-4-nitrobenzohydrazide.

Molecular Properties

Compound NameN'-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-4-nitrobenzohydrazide
PubChem CID27994605
Molecular FormulaC16H14ClN3O4S
Molecular Weight379.83 g/mol
Exact Mass379.04
IUPAC NameN'-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-4-nitrobenzohydrazide
SMILESO=C(CSCc1ccc(Cl)cc1)NNC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H14ClN3O4S/c17-13-5-1-11(2-6-13)9-25-10-15(21)18-19-16(22)12-3-7-14(8-4-12)20(23)24/h1-8H,9-10H2,(H,18,21)(H,19,22)
InChIKeyJOTWOCABPYXCGQ-UHFFFAOYSA-N
XLogP2.94
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.83
LogP ≤ 52.94
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

4-chloro-N'-[2-(4-nitrophenyl)sulfanylacetyl]benzohydrazide
CID 4832063
N-[2-(4-chlorophenyl)sulfanylethyl]-2-[(4-nitrophenyl)methylsulfanyl]acetamide
CID 2897719
4-[(4-chlorophenoxy)methyl]-N'-[2-(4-nitrophenoxy)acetyl]benzohydrazide
CID 26850877
N-[3-[2-(4-chlorobenzoyl)hydrazinyl]-3-oxopropyl]-4-nitrobenzamide
CID 2678141
[2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl] 4-nitrobenzoate
CID 7859421
2-(4-chlorophenyl)-N-[[(4-nitrobenzoyl)amino]carbamothioyl]acetamide
CID 4937128
N'-[2-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]acetyl]-4-nitrobenzohydrazide
CID 9401570
N'-[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-4-nitrobenzohydrazide
CID 26040153
N'-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-4-[(5-phenyltetrazol-2-yl)methyl]benzohydrazide
CID 27709841
methyl 3-[2-(4-nitrobenzoyl)hydrazinyl]-3-oxopropanoate
CID 22911679
N'-[1-(3-iodophenyl)ethenyl]-2-[(4-nitrophenyl)methylsulfanyl]acetohydrazide
CID 4226401
2,4-dichloro-N'-(4-nitrobenzoyl)benzohydrazide
CID 3591876

Frequently Asked Questions

What is the IUPAC name of N'-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-4-nitrobenzohydrazide?
The IUPAC name of N'-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-4-nitrobenzohydrazide (CID 27994605) is N'-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-4-nitrobenzohydrazide.
What is the SMILES notation for N'-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-4-nitrobenzohydrazide?
The canonical SMILES for N'-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-4-nitrobenzohydrazide is O=C(CSCc1ccc(Cl)cc1)NNC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N'-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-4-nitrobenzohydrazide?
The InChIKey is JOTWOCABPYXCGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3O4S/c17-13-5-1-11(2-6-13)9-25-10-15(21)18-19-16(22)12-3-7-14(8-4-12)20(23)24/h1-8H,9-10H2,(H,18,21)(H,19,22).
What are the key properties of N'-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-4-nitrobenzohydrazide?
N'-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-4-nitrobenzohydrazide has a molecular weight of 379.83 g/mol, XLogP of 2.94, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-4-nitrobenzohydrazide is sourced from PubChem (CID 27994605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).