N-[1-[2-(3-methoxy-4-propan-2-yloxybenzoyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]benzenesulfonamide

C22H29N3O6S2 — CID 55348608

IUPACN-[1-[2-(3-methoxy-4-propan-2-yloxybenzoyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]benzenesulfonamide
SMILESCOc1cc(C(=O)NNC(=O)C(CCSC)NS(=O)(=O)c2ccccc2)ccc1OC(C)C
InChIInChI=1S/C22H29N3O6S2/c1-15(2)31-19-11-10-16(14-20(19)30-3)21(26)23-24-22(27)18(12-13-32-4)25-33(28,29)17-8-6-5-7-9-17/h5-11,14-15,18,25H,12-13H2,1-4H3,(H,23,26)(H,24,27)
InChIKeyIRKWOBBPZBOULT-UHFFFAOYSA-N
MW495.62 g/mol
LogP2.34
Rot. Bonds11

About N-[1-[2-(3-methoxy-4-propan-2-yloxybenzoyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]benzenesulfonamide

N-[1-[2-(3-methoxy-4-propan-2-yloxybenzoyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]benzenesulfonamide (PubChem CID 55348608) has the molecular formula C22H29N3O6S2 and a molecular weight of 495.62 g/mol. Its IUPAC name is N-[1-[2-(3-methoxy-4-propan-2-yloxybenzoyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-[1-[2-(3-methoxy-4-propan-2-yloxybenzoyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]benzenesulfonamide
PubChem CID55348608
Molecular FormulaC22H29N3O6S2
Molecular Weight495.62 g/mol
Exact Mass495.15
IUPAC NameN-[1-[2-(3-methoxy-4-propan-2-yloxybenzoyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]benzenesulfonamide
SMILESCOc1cc(C(=O)NNC(=O)C(CCSC)NS(=O)(=O)c2ccccc2)ccc1OC(C)C
InChIInChI=1S/C22H29N3O6S2/c1-15(2)31-19-11-10-16(14-20(19)30-3)21(26)23-24-22(27)18(12-13-32-4)25-33(28,29)17-8-6-5-7-9-17/h5-11,14-15,18,25H,12-13H2,1-4H3,(H,23,26)(H,24,27)
InChIKeyIRKWOBBPZBOULT-UHFFFAOYSA-N
XLogP2.34
TPSA122.83 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.62
LogP ≤ 52.34
H-Bond Donors ≤ 53
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-[1-(2-benzoylhydrazinyl)-4-methylsulfanyl-1-oxobutan-2-yl]-4-methylbenzenesulfonamide
CID 46651971
2-(benzenesulfonamido)-N-[4-methoxy-3-(2-methoxyethoxy)phenyl]-4-methylsulfanylbutanamide
CID 55626826
N'-(2,2-diphenylacetyl)-3-methoxy-4-propan-2-yloxybenzohydrazide
CID 7972036
2-(benzenesulfonamido)-N-[2-(2-methoxyphenoxy)ethyl]-4-methylsulfanylbutanamide
CID 55343823
[(2S)-1-[2-(4-ethoxy-3-methoxybenzoyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]urea
CID 9439930
N-[2-[[2-(benzenesulfonamido)-4-methylsulfanylbutanoyl]amino]ethyl]-4-methoxybenzamide
CID 55960223
N-[2-[2-(3-methoxy-4-propan-2-yloxybenzoyl)hydrazinyl]-2-oxoethyl]-N-methylbenzenesulfonamide
CID 46422657
[2-[2-(3,4-dimethoxybenzoyl)hydrazinyl]-2-oxoethyl] (2S)-2-(benzenesulfonamido)propanoate
CID 55928308
methyl (2S)-2-(benzenesulfonamido)-4-methylsulfanylbutanoate
CID 7426963
2-chloro-N-[(2R)-1-[2-(4-ethoxy-3-methoxybenzoyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 41153365
3-methoxy-N'-[3-(methylsulfanylmethyl)benzoyl]-4-propan-2-yloxybenzohydrazide
CID 9160771
3-methoxy-N'-[2-(2-methoxyphenyl)acetyl]-4-propan-2-yloxybenzohydrazide
CID 4798027

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(3-methoxy-4-propan-2-yloxybenzoyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]benzenesulfonamide?
The IUPAC name of N-[1-[2-(3-methoxy-4-propan-2-yloxybenzoyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]benzenesulfonamide (CID 55348608) is N-[1-[2-(3-methoxy-4-propan-2-yloxybenzoyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]benzenesulfonamide.
What is the SMILES notation for N-[1-[2-(3-methoxy-4-propan-2-yloxybenzoyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]benzenesulfonamide?
The canonical SMILES for N-[1-[2-(3-methoxy-4-propan-2-yloxybenzoyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]benzenesulfonamide is COc1cc(C(=O)NNC(=O)C(CCSC)NS(=O)(=O)c2ccccc2)ccc1OC(C)C.
What is the InChIKey of N-[1-[2-(3-methoxy-4-propan-2-yloxybenzoyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]benzenesulfonamide?
The InChIKey is IRKWOBBPZBOULT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O6S2/c1-15(2)31-19-11-10-16(14-20(19)30-3)21(26)23-24-22(27)18(12-13-32-4)25-33(28,29)17-8-6-5-7-9-17/h5-11,14-15,18,25H,12-13H2,1-4H3,(H,23,26)(H,24,27).
What are the key properties of N-[1-[2-(3-methoxy-4-propan-2-yloxybenzoyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]benzenesulfonamide?
N-[1-[2-(3-methoxy-4-propan-2-yloxybenzoyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]benzenesulfonamide has a molecular weight of 495.62 g/mol, XLogP of 2.34, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(3-methoxy-4-propan-2-yloxybenzoyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]benzenesulfonamide is sourced from PubChem (CID 55348608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).