N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-3-methoxy-2-[[methyl(methylidene)-λ4-sulfanyl]methyl]benzohydrazide;N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-3-methoxy-2-(methylsulfonylmethyl)benzohydrazide

C47H62N4O8S2 — CID 157090484

IUPACN'-tert-butyl-N'-(3,5-dimethylbenzoyl)-3-methoxy-2-[[methyl(methylidene)-λ4-sulfanyl]methyl]benzohydrazide;N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-3-methoxy-2-(methylsulfonylmethyl)benzohydrazide
SMILESC=S(C)Cc1c(OC)cccc1C(=O)NN(C(=O)c1cc(C)cc(C)c1)C(C)(C)C.COc1cccc(C(=O)NN(C(=O)c2cc(C)cc(C)c2)C(C)(C)C)c1CS(C)(=O)=O
InChIInChI=1S/C24H32N2O3S.C23H30N2O5S/c1-16-12-17(2)14-18(13-16)23(28)26(24(3,4)5)25-22(27)19-10-9-11-21(29-6)20(19)15-30(7)8;1-15-11-16(2)13-17(12-15)22(27)25(23(3,4)5)24-21(26)18-9-8-10-20(30-6)19(18)14-31(7,28)29/h9-14H,7,15H2,1-6,8H3,(H,25,27);8-13H,14H2,1-7H3,(H,24,26)
InChIKeyAEPLGIJQFVNTFU-UHFFFAOYSA-N
MW875.17 g/mol
LogP8.17
Rot. Bonds10

About N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-3-methoxy-2-[[methyl(methylidene)-λ4-sulfanyl]methyl]benzohydrazide;N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-3-methoxy-2-(methylsulfonylmethyl)benzohydrazide

N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-3-methoxy-2-[[methyl(methylidene)-λ4-sulfanyl]methyl]benzohydrazide;N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-3-methoxy-2-(methylsulfonylmethyl)benzohydrazide (PubChem CID 157090484) has the molecular formula C47H62N4O8S2 and a molecular weight of 875.17 g/mol. Its IUPAC name is N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-3-methoxy-2-[[methyl(methylidene)-λ4-sulfanyl]methyl]benzohydrazide;N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-3-methoxy-2-(methylsulfonylmethyl)benzohydrazide.

Molecular Properties

Compound NameN'-tert-butyl-N'-(3,5-dimethylbenzoyl)-3-methoxy-2-[[methyl(methylidene)-λ4-sulfanyl]methyl]benzohydrazide;N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-3-methoxy-2-(methylsulfonylmethyl)benzohydrazide
PubChem CID157090484
Molecular FormulaC47H62N4O8S2
Molecular Weight875.17 g/mol
Exact Mass874.40
IUPAC NameN'-tert-butyl-N'-(3,5-dimethylbenzoyl)-3-methoxy-2-[[methyl(methylidene)-λ4-sulfanyl]methyl]benzohydrazide;N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-3-methoxy-2-(methylsulfonylmethyl)benzohydrazide
SMILESC=S(C)Cc1c(OC)cccc1C(=O)NN(C(=O)c1cc(C)cc(C)c1)C(C)(C)C.COc1cccc(C(=O)NN(C(=O)c2cc(C)cc(C)c2)C(C)(C)C)c1CS(C)(=O)=O
InChIInChI=1S/C24H32N2O3S.C23H30N2O5S/c1-16-12-17(2)14-18(13-16)23(28)26(24(3,4)5)25-22(27)19-10-9-11-21(29-6)20(19)15-30(7)8;1-15-11-16(2)13-17(12-15)22(27)25(23(3,4)5)24-21(26)18-9-8-10-20(30-6)19(18)14-31(7,28)29/h9-14H,7,15H2,1-6,8H3,(H,25,27);8-13H,14H2,1-7H3,(H,24,26)
InChIKeyAEPLGIJQFVNTFU-UHFFFAOYSA-N
XLogP8.17
TPSA151.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500875.17
LogP ≤ 58.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-3-methoxy-2-[[methyl(methylidene)-λ4-sulfanyl]methyl]benzohydrazide;N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-3-methoxy-2-(methylsulfonylmethyl)benzohydrazide?
The IUPAC name of N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-3-methoxy-2-[[methyl(methylidene)-λ4-sulfanyl]methyl]benzohydrazide;N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-3-methoxy-2-(methylsulfonylmethyl)benzohydrazide (CID 157090484) is N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-3-methoxy-2-[[methyl(methylidene)-λ4-sulfanyl]methyl]benzohydrazide;N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-3-methoxy-2-(methylsulfonylmethyl)benzohydrazide.
What is the SMILES notation for N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-3-methoxy-2-[[methyl(methylidene)-λ4-sulfanyl]methyl]benzohydrazide;N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-3-methoxy-2-(methylsulfonylmethyl)benzohydrazide?
The canonical SMILES for N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-3-methoxy-2-[[methyl(methylidene)-λ4-sulfanyl]methyl]benzohydrazide;N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-3-methoxy-2-(methylsulfonylmethyl)benzohydrazide is C=S(C)Cc1c(OC)cccc1C(=O)NN(C(=O)c1cc(C)cc(C)c1)C(C)(C)C.COc1cccc(C(=O)NN(C(=O)c2cc(C)cc(C)c2)C(C)(C)C)c1CS(C)(=O)=O.
What is the InChIKey of N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-3-methoxy-2-[[methyl(methylidene)-λ4-sulfanyl]methyl]benzohydrazide;N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-3-methoxy-2-(methylsulfonylmethyl)benzohydrazide?
The InChIKey is AEPLGIJQFVNTFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O3S.C23H30N2O5S/c1-16-12-17(2)14-18(13-16)23(28)26(24(3,4)5)25-22(27)19-10-9-11-21(29-6)20(19)15-30(7)8;1-15-11-16(2)13-17(12-15)22(27)25(23(3,4)5)24-21(26)18-9-8-10-20(30-6)19(18)14-31(7,28)29/h9-14H,7,15H2,1-6,8H3,(H,25,27);8-13H,14H2,1-7H3,(H,24,26).
What are the key properties of N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-3-methoxy-2-[[methyl(methylidene)-λ4-sulfanyl]methyl]benzohydrazide;N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-3-methoxy-2-(methylsulfonylmethyl)benzohydrazide?
N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-3-methoxy-2-[[methyl(methylidene)-λ4-sulfanyl]methyl]benzohydrazide;N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-3-methoxy-2-(methylsulfonylmethyl)benzohydrazide has a molecular weight of 875.17 g/mol, XLogP of 8.17, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-3-methoxy-2-[[methyl(methylidene)-λ4-sulfanyl]methyl]benzohydrazide;N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-3-methoxy-2-(methylsulfonylmethyl)benzohydrazide is sourced from PubChem (CID 157090484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).