N'-[3-(3,4-difluorophenyl)sulfanylpropanoyl]-4-nitrobenzohydrazide

C16H13F2N3O4S — CID 9036506

IUPACN'-[3-(3,4-difluorophenyl)sulfanylpropanoyl]-4-nitrobenzohydrazide
SMILESO=C(CCSc1ccc(F)c(F)c1)NNC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H13F2N3O4S/c17-13-6-5-12(9-14(13)18)26-8-7-15(22)19-20-16(23)10-1-3-11(4-2-10)21(24)25/h1-6,9H,7-8H2,(H,19,22)(H,20,23)
InChIKeySVFZXGRZMHUOKS-UHFFFAOYSA-N
MW381.36 g/mol
LogP2.82
Rot. Bonds6

About N'-[3-(3,4-difluorophenyl)sulfanylpropanoyl]-4-nitrobenzohydrazide

N'-[3-(3,4-difluorophenyl)sulfanylpropanoyl]-4-nitrobenzohydrazide (PubChem CID 9036506) has the molecular formula C16H13F2N3O4S and a molecular weight of 381.36 g/mol. Its IUPAC name is N'-[3-(3,4-difluorophenyl)sulfanylpropanoyl]-4-nitrobenzohydrazide.

Molecular Properties

Compound NameN'-[3-(3,4-difluorophenyl)sulfanylpropanoyl]-4-nitrobenzohydrazide
PubChem CID9036506
Molecular FormulaC16H13F2N3O4S
Molecular Weight381.36 g/mol
Exact Mass381.06
IUPAC NameN'-[3-(3,4-difluorophenyl)sulfanylpropanoyl]-4-nitrobenzohydrazide
SMILESO=C(CCSc1ccc(F)c(F)c1)NNC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H13F2N3O4S/c17-13-6-5-12(9-14(13)18)26-8-7-15(22)19-20-16(23)10-1-3-11(4-2-10)21(24)25/h1-6,9H,7-8H2,(H,19,22)(H,20,23)
InChIKeySVFZXGRZMHUOKS-UHFFFAOYSA-N
XLogP2.82
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.36
LogP ≤ 52.82
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-[3-[2-(4-chlorobenzoyl)hydrazinyl]-3-oxopropyl]-4-nitrobenzamide
CID 2678141
N-cyano-3-(3,4-difluorophenyl)sulfanylpropanamide
CID 79195397
1-[3-(4-fluorophenyl)sulfanylpropanoylamino]-3-(4-nitrophenyl)thiourea
CID 8682823
N'-(3-cyclopentylpropanoyl)-4-nitrobenzohydrazide
CID 5418025
N-(4-fluorophenyl)-3-(4-nitrophenyl)sulfanylpropanamide
CID 926005
[2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl] 4-nitrobenzoate
CID 7859421
methyl 3-[2-(4-nitrobenzoyl)hydrazinyl]-3-oxopropanoate
CID 22911679
N'-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-4-nitrobenzohydrazide
CID 27994605
N'-[2-(3-chloro-4-fluorophenyl)sulfanylacetyl]-3-nitrobenzohydrazide
CID 16558931
N-tert-butyl-3-(3,4-difluorophenyl)sulfanylpropanamide
CID 60666996
3-chloro-N'-[3-(4-chlorophenyl)sulfanylpropanoyl]benzohydrazide
CID 2109098

Frequently Asked Questions

What is the IUPAC name of N'-[3-(3,4-difluorophenyl)sulfanylpropanoyl]-4-nitrobenzohydrazide?
The IUPAC name of N'-[3-(3,4-difluorophenyl)sulfanylpropanoyl]-4-nitrobenzohydrazide (CID 9036506) is N'-[3-(3,4-difluorophenyl)sulfanylpropanoyl]-4-nitrobenzohydrazide.
What is the SMILES notation for N'-[3-(3,4-difluorophenyl)sulfanylpropanoyl]-4-nitrobenzohydrazide?
The canonical SMILES for N'-[3-(3,4-difluorophenyl)sulfanylpropanoyl]-4-nitrobenzohydrazide is O=C(CCSc1ccc(F)c(F)c1)NNC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N'-[3-(3,4-difluorophenyl)sulfanylpropanoyl]-4-nitrobenzohydrazide?
The InChIKey is SVFZXGRZMHUOKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F2N3O4S/c17-13-6-5-12(9-14(13)18)26-8-7-15(22)19-20-16(23)10-1-3-11(4-2-10)21(24)25/h1-6,9H,7-8H2,(H,19,22)(H,20,23).
What are the key properties of N'-[3-(3,4-difluorophenyl)sulfanylpropanoyl]-4-nitrobenzohydrazide?
N'-[3-(3,4-difluorophenyl)sulfanylpropanoyl]-4-nitrobenzohydrazide has a molecular weight of 381.36 g/mol, XLogP of 2.82, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-(3,4-difluorophenyl)sulfanylpropanoyl]-4-nitrobenzohydrazide is sourced from PubChem (CID 9036506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).