N-[2-[2-[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoyl]hydrazinyl]-2-oxoethyl]-N-methylmethanesulfonamide

C18H23N5O4S2 — CID 55605135

IUPACN-[2-[2-[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoyl]hydrazinyl]-2-oxoethyl]-N-methylmethanesulfonamide
SMILESCc1cc(C)nc(SCc2ccc(C(=O)NNC(=O)CN(C)S(C)(=O)=O)cc2)n1
InChIInChI=1S/C18H23N5O4S2/c1-12-9-13(2)20-18(19-12)28-11-14-5-7-15(8-6-14)17(25)22-21-16(24)10-23(3)29(4,26)27/h5-9H,10-11H2,1-4H3,(H,21,24)(H,22,25)
InChIKeyMCZAJEJAPZGQPV-UHFFFAOYSA-N
MW437.55 g/mol
LogP1.04
Rot. Bonds7

About N-[2-[2-[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoyl]hydrazinyl]-2-oxoethyl]-N-methylmethanesulfonamide

N-[2-[2-[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoyl]hydrazinyl]-2-oxoethyl]-N-methylmethanesulfonamide (PubChem CID 55605135) has the molecular formula C18H23N5O4S2 and a molecular weight of 437.55 g/mol. Its IUPAC name is N-[2-[2-[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoyl]hydrazinyl]-2-oxoethyl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[2-[2-[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoyl]hydrazinyl]-2-oxoethyl]-N-methylmethanesulfonamide
PubChem CID55605135
Molecular FormulaC18H23N5O4S2
Molecular Weight437.55 g/mol
Exact Mass437.12
IUPAC NameN-[2-[2-[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoyl]hydrazinyl]-2-oxoethyl]-N-methylmethanesulfonamide
SMILESCc1cc(C)nc(SCc2ccc(C(=O)NNC(=O)CN(C)S(C)(=O)=O)cc2)n1
InChIInChI=1S/C18H23N5O4S2/c1-12-9-13(2)20-18(19-12)28-11-14-5-7-15(8-6-14)17(25)22-21-16(24)10-23(3)29(4,26)27/h5-9H,10-11H2,1-4H3,(H,21,24)(H,22,25)
InChIKeyMCZAJEJAPZGQPV-UHFFFAOYSA-N
XLogP1.04
TPSA121.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.55
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N'-[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoyl]-4-(methylsulfanylmethyl)benzohydrazide
CID 24535754
4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-N'-[4-(trifluoromethyl)benzoyl]benzohydrazide
CID 16546762
N'-[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoyl]-3-ethylthiophene-2-carbohydrazide
CID 60564442
N'-[2-(4-chlorophenoxy)acetyl]-4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzohydrazide
CID 24535782
N-[2-[2-[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoyl]hydrazinyl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 55376302
N'-[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoyl]-3,4,5-triethoxybenzohydrazide
CID 16546764
N'-[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoyl]-1,3-benzodioxole-4-carbohydrazide
CID 55837240
N'-[2-(4-benzoylphenoxy)acetyl]-4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzohydrazide
CID 16546797
N'-[2-(2-chloro-4-fluorophenoxy)acetyl]-4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzohydrazide
CID 24535807
N'-[2-(2-bicyclo[2.2.1]heptanyl)acetyl]-4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzohydrazide
CID 43004341
4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-N'-[4-(3-methylphenoxy)butanoyl]benzohydrazide
CID 16546756
4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-N'-(1-thiophen-2-ylethenyl)benzohydrazide
CID 2457781

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoyl]hydrazinyl]-2-oxoethyl]-N-methylmethanesulfonamide?
The IUPAC name of N-[2-[2-[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoyl]hydrazinyl]-2-oxoethyl]-N-methylmethanesulfonamide (CID 55605135) is N-[2-[2-[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoyl]hydrazinyl]-2-oxoethyl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[2-[2-[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoyl]hydrazinyl]-2-oxoethyl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[2-[2-[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoyl]hydrazinyl]-2-oxoethyl]-N-methylmethanesulfonamide is Cc1cc(C)nc(SCc2ccc(C(=O)NNC(=O)CN(C)S(C)(=O)=O)cc2)n1.
What is the InChIKey of N-[2-[2-[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoyl]hydrazinyl]-2-oxoethyl]-N-methylmethanesulfonamide?
The InChIKey is MCZAJEJAPZGQPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O4S2/c1-12-9-13(2)20-18(19-12)28-11-14-5-7-15(8-6-14)17(25)22-21-16(24)10-23(3)29(4,26)27/h5-9H,10-11H2,1-4H3,(H,21,24)(H,22,25).
What are the key properties of N-[2-[2-[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoyl]hydrazinyl]-2-oxoethyl]-N-methylmethanesulfonamide?
N-[2-[2-[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoyl]hydrazinyl]-2-oxoethyl]-N-methylmethanesulfonamide has a molecular weight of 437.55 g/mol, XLogP of 1.04, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoyl]hydrazinyl]-2-oxoethyl]-N-methylmethanesulfonamide is sourced from PubChem (CID 55605135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).