N'-(3,5-dimethoxybenzoyl)-3-nitro-4-[[(2R)-oxolan-2-yl]methylsulfanyl]benzohydrazide

C21H23N3O7S — CID 92695061

IUPACN'-(3,5-dimethoxybenzoyl)-3-nitro-4-[[(2R)-oxolan-2-yl]methylsulfanyl]benzohydrazide
SMILESCOc1cc(OC)cc(C(=O)NNC(=O)c2ccc(SC[C@H]3CCCO3)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C21H23N3O7S/c1-29-16-8-14(9-17(11-16)30-2)21(26)23-22-20(25)13-5-6-19(18(10-13)24(27)28)32-12-15-4-3-7-31-15/h5-6,8-11,15H,3-4,7,12H2,1-2H3,(H,22,25)(H,23,26)/t15-/m1/s1
InChIKeyDGHGBKRYAGGAJA-OAHLLOKOSA-N
MW461.50 g/mol
LogP2.96
Rot. Bonds8

About N'-(3,5-dimethoxybenzoyl)-3-nitro-4-[[(2R)-oxolan-2-yl]methylsulfanyl]benzohydrazide

N'-(3,5-dimethoxybenzoyl)-3-nitro-4-[[(2R)-oxolan-2-yl]methylsulfanyl]benzohydrazide (PubChem CID 92695061) has the molecular formula C21H23N3O7S and a molecular weight of 461.50 g/mol. Its IUPAC name is N'-(3,5-dimethoxybenzoyl)-3-nitro-4-[[(2R)-oxolan-2-yl]methylsulfanyl]benzohydrazide.

Molecular Properties

Compound NameN'-(3,5-dimethoxybenzoyl)-3-nitro-4-[[(2R)-oxolan-2-yl]methylsulfanyl]benzohydrazide
PubChem CID92695061
Molecular FormulaC21H23N3O7S
Molecular Weight461.50 g/mol
Exact Mass461.13
IUPAC NameN'-(3,5-dimethoxybenzoyl)-3-nitro-4-[[(2R)-oxolan-2-yl]methylsulfanyl]benzohydrazide
SMILESCOc1cc(OC)cc(C(=O)NNC(=O)c2ccc(SC[C@H]3CCCO3)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C21H23N3O7S/c1-29-16-8-14(9-17(11-16)30-2)21(26)23-22-20(25)13-5-6-19(18(10-13)24(27)28)32-12-15-4-3-7-31-15/h5-6,8-11,15H,3-4,7,12H2,1-2H3,(H,22,25)(H,23,26)/t15-/m1/s1
InChIKeyDGHGBKRYAGGAJA-OAHLLOKOSA-N
XLogP2.96
TPSA129.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.50
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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'-(3,5-dimethoxybenzoyl)-3-nitro-4-(oxolan-2-ylmethylsulfanyl)benzohydrazide
CID 46371179
(1S)-1-[3-nitro-4-(oxolan-2-ylmethylsulfanyl)phenyl]ethanol
CID 106496669
4-methylsulfanyl-3-nitro-N-(oxolan-2-ylmethyl)benzamide
CID 17395490
ethyl 2-[2-nitro-4-(oxolan-2-ylmethylcarbamoyl)phenyl]sulfanylacetate
CID 3442422
N'-(3,5-dimethoxybenzoyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzohydrazide
CID 4033776
3-nitro-4-[[(2S)-oxolan-2-yl]methylamino]-N-propan-2-ylbenzamide
CID 41013296
3-nitro-N-[[(2R)-oxolan-2-yl]methyl]-4-phenylsulfanylbenzamide
CID 40623896
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-[[(2S)-oxolan-2-yl]methylsulfanyl]benzoate
CID 8733478
5-methoxy-2-nitro-N-(oxolan-2-ylmethyl)aniline
CID 78954558
4-(cyclopropylamino)-3-nitro-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 7923143
3,5-dimethoxy-N-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]benzamide
CID 18160278
4-methyl-3-nitro-N-[(1R)-1-[(2R)-oxolan-2-yl]ethyl]benzamide
CID 35226421

Frequently Asked Questions

What is the IUPAC name of N'-(3,5-dimethoxybenzoyl)-3-nitro-4-[[(2R)-oxolan-2-yl]methylsulfanyl]benzohydrazide?
The IUPAC name of N'-(3,5-dimethoxybenzoyl)-3-nitro-4-[[(2R)-oxolan-2-yl]methylsulfanyl]benzohydrazide (CID 92695061) is N'-(3,5-dimethoxybenzoyl)-3-nitro-4-[[(2R)-oxolan-2-yl]methylsulfanyl]benzohydrazide.
What is the SMILES notation for N'-(3,5-dimethoxybenzoyl)-3-nitro-4-[[(2R)-oxolan-2-yl]methylsulfanyl]benzohydrazide?
The canonical SMILES for N'-(3,5-dimethoxybenzoyl)-3-nitro-4-[[(2R)-oxolan-2-yl]methylsulfanyl]benzohydrazide is COc1cc(OC)cc(C(=O)NNC(=O)c2ccc(SC[C@H]3CCCO3)c([N+](=O)[O-])c2)c1.
What is the InChIKey of N'-(3,5-dimethoxybenzoyl)-3-nitro-4-[[(2R)-oxolan-2-yl]methylsulfanyl]benzohydrazide?
The InChIKey is DGHGBKRYAGGAJA-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H23N3O7S/c1-29-16-8-14(9-17(11-16)30-2)21(26)23-22-20(25)13-5-6-19(18(10-13)24(27)28)32-12-15-4-3-7-31-15/h5-6,8-11,15H,3-4,7,12H2,1-2H3,(H,22,25)(H,23,26)/t15-/m1/s1.
What are the key properties of N'-(3,5-dimethoxybenzoyl)-3-nitro-4-[[(2R)-oxolan-2-yl]methylsulfanyl]benzohydrazide?
N'-(3,5-dimethoxybenzoyl)-3-nitro-4-[[(2R)-oxolan-2-yl]methylsulfanyl]benzohydrazide has a molecular weight of 461.50 g/mol, XLogP of 2.96, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3,5-dimethoxybenzoyl)-3-nitro-4-[[(2R)-oxolan-2-yl]methylsulfanyl]benzohydrazide is sourced from PubChem (CID 92695061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).