N-[(2S)-3-benzylsulfanyl-1-[(2Z)-2-hexan-2-ylidenehydrazinyl]-1-oxopropan-2-yl]-4-nitrobenzamide

C23H28N4O4S — CID 42587723

IUPACN-[(2S)-3-benzylsulfanyl-1-[(2Z)-2-hexan-2-ylidenehydrazinyl]-1-oxopropan-2-yl]-4-nitrobenzamide
SMILESCCCC/C(C)=N\NC(=O)[C@@H](CSCc1ccccc1)NC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H28N4O4S/c1-3-4-8-17(2)25-26-23(29)21(16-32-15-18-9-6-5-7-10-18)24-22(28)19-11-13-20(14-12-19)27(30)31/h5-7,9-14,21H,3-4,8,15-16H2,1-2H3,(H,24,28)(H,26,29)/b25-17-/t21-/m1/s1
InChIKeyYRLBKCBGPGBDLC-BKFIETJDSA-N
MW456.57 g/mol
LogP4.31
Rot. Bonds12

About N-[(2S)-3-benzylsulfanyl-1-[(2Z)-2-hexan-2-ylidenehydrazinyl]-1-oxopropan-2-yl]-4-nitrobenzamide

N-[(2S)-3-benzylsulfanyl-1-[(2Z)-2-hexan-2-ylidenehydrazinyl]-1-oxopropan-2-yl]-4-nitrobenzamide (PubChem CID 42587723) has the molecular formula C23H28N4O4S and a molecular weight of 456.57 g/mol. Its IUPAC name is N-[(2S)-3-benzylsulfanyl-1-[(2Z)-2-hexan-2-ylidenehydrazinyl]-1-oxopropan-2-yl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[(2S)-3-benzylsulfanyl-1-[(2Z)-2-hexan-2-ylidenehydrazinyl]-1-oxopropan-2-yl]-4-nitrobenzamide
PubChem CID42587723
Molecular FormulaC23H28N4O4S
Molecular Weight456.57 g/mol
Exact Mass456.18
IUPAC NameN-[(2S)-3-benzylsulfanyl-1-[(2Z)-2-hexan-2-ylidenehydrazinyl]-1-oxopropan-2-yl]-4-nitrobenzamide
SMILESCCCC/C(C)=N\NC(=O)[C@@H](CSCc1ccccc1)NC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H28N4O4S/c1-3-4-8-17(2)25-26-23(29)21(16-32-15-18-9-6-5-7-10-18)24-22(28)19-11-13-20(14-12-19)27(30)31/h5-7,9-14,21H,3-4,8,15-16H2,1-2H3,(H,24,28)(H,26,29)/b25-17-/t21-/m1/s1
InChIKeyYRLBKCBGPGBDLC-BKFIETJDSA-N
XLogP4.31
TPSA113.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.57
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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

N-[3-benzylsulfanyl-1-[(2Z)-2-hexan-2-ylidenehydrazinyl]-1-oxopropan-2-yl]-4-nitrobenzamide
CID 5368515
N-[3-benzylsulfanyl-1-[2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]-4-nitrobenzamide
CID 141317745
N-[3-benzylsulfanyl-1-[2-[(3-methoxy-4-methylphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]-4-nitrobenzamide
CID 3901025
4-nitro-N-[(Z)-4-phenylbutan-2-ylideneamino]benzamide
CID 5331274
methyl 4-[(Z)-[[(2S)-3-benzylsulfanyl-2-[(3,5-dinitrobenzoyl)amino]propanoyl]hydrazinylidene]methyl]benzoate
CID 92905462
4-nitro-N-(pentan-2-ylideneamino)benzamide
CID 5106021
N-[(2S)-3-benzylsulfanyl-1-[(2Z)-2-[(4-chlorophenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]-3,5-dinitrobenzamide
CID 92905454
N-[3-benzylsulfanyl-1-[2-[(2-hydroxynaphthalen-1-yl)methylidene]hydrazinyl]-1-oxopropan-2-yl]-3,5-dinitrobenzamide
CID 4127728
ethyl 2-[(4-nitrobenzoyl)amino]-3-phenylpropanoate
CID 12607993
2-acetamido-3-[(4-nitrophenyl)methylsulfanyl]propanoic acid
CID 20787700
N-[3-benzylsulfanyl-1-[2-[(2,4-dichlorophenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]-3,5-dinitrobenzamide
CID 4067915
N-[3-benzylsulfanyl-1-[(2E)-2-[1-(4-methylphenyl)ethylidene]hydrazinyl]-1-oxopropan-2-yl]-2-bromobenzamide
CID 46501155

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-benzylsulfanyl-1-[(2Z)-2-hexan-2-ylidenehydrazinyl]-1-oxopropan-2-yl]-4-nitrobenzamide?
The IUPAC name of N-[(2S)-3-benzylsulfanyl-1-[(2Z)-2-hexan-2-ylidenehydrazinyl]-1-oxopropan-2-yl]-4-nitrobenzamide (CID 42587723) is N-[(2S)-3-benzylsulfanyl-1-[(2Z)-2-hexan-2-ylidenehydrazinyl]-1-oxopropan-2-yl]-4-nitrobenzamide.
What is the SMILES notation for N-[(2S)-3-benzylsulfanyl-1-[(2Z)-2-hexan-2-ylidenehydrazinyl]-1-oxopropan-2-yl]-4-nitrobenzamide?
The canonical SMILES for N-[(2S)-3-benzylsulfanyl-1-[(2Z)-2-hexan-2-ylidenehydrazinyl]-1-oxopropan-2-yl]-4-nitrobenzamide is CCCC/C(C)=N\NC(=O)[C@@H](CSCc1ccccc1)NC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[(2S)-3-benzylsulfanyl-1-[(2Z)-2-hexan-2-ylidenehydrazinyl]-1-oxopropan-2-yl]-4-nitrobenzamide?
The InChIKey is YRLBKCBGPGBDLC-BKFIETJDSA-N. The full InChI is InChI=1S/C23H28N4O4S/c1-3-4-8-17(2)25-26-23(29)21(16-32-15-18-9-6-5-7-10-18)24-22(28)19-11-13-20(14-12-19)27(30)31/h5-7,9-14,21H,3-4,8,15-16H2,1-2H3,(H,24,28)(H,26,29)/b25-17-/t21-/m1/s1.
What are the key properties of N-[(2S)-3-benzylsulfanyl-1-[(2Z)-2-hexan-2-ylidenehydrazinyl]-1-oxopropan-2-yl]-4-nitrobenzamide?
N-[(2S)-3-benzylsulfanyl-1-[(2Z)-2-hexan-2-ylidenehydrazinyl]-1-oxopropan-2-yl]-4-nitrobenzamide has a molecular weight of 456.57 g/mol, XLogP of 4.31, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-benzylsulfanyl-1-[(2Z)-2-hexan-2-ylidenehydrazinyl]-1-oxopropan-2-yl]-4-nitrobenzamide is sourced from PubChem (CID 42587723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).