3-methyl-N-[(2R)-3-methyl-1-[2-[4-(4-methylphenyl)sulfonylphenyl]hydrazinyl]-1-oxobutan-2-yl]benzamide

C26H29N3O4S — CID 30825059

IUPAC3-methyl-N-[(2R)-3-methyl-1-[2-[4-(4-methylphenyl)sulfonylphenyl]hydrazinyl]-1-oxobutan-2-yl]benzamide
SMILESCc1ccc(S(=O)(=O)c2ccc(NNC(=O)[C@H](NC(=O)c3cccc(C)c3)C(C)C)cc2)cc1
InChIInChI=1S/C26H29N3O4S/c1-17(2)24(27-25(30)20-7-5-6-19(4)16-20)26(31)29-28-21-10-14-23(15-11-21)34(32,33)22-12-8-18(3)9-13-22/h5-17,24,28H,1-4H3,(H,27,30)(H,29,31)/t24-/m1/s1
InChIKeyPHIWFSPUFIYCPL-XMMPIXPASA-N
MW479.60 g/mol
LogP4.03
Rot. Bonds8

About 3-methyl-N-[(2R)-3-methyl-1-[2-[4-(4-methylphenyl)sulfonylphenyl]hydrazinyl]-1-oxobutan-2-yl]benzamide

3-methyl-N-[(2R)-3-methyl-1-[2-[4-(4-methylphenyl)sulfonylphenyl]hydrazinyl]-1-oxobutan-2-yl]benzamide (PubChem CID 30825059) has the molecular formula C26H29N3O4S and a molecular weight of 479.60 g/mol. Its IUPAC name is 3-methyl-N-[(2R)-3-methyl-1-[2-[4-(4-methylphenyl)sulfonylphenyl]hydrazinyl]-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound Name3-methyl-N-[(2R)-3-methyl-1-[2-[4-(4-methylphenyl)sulfonylphenyl]hydrazinyl]-1-oxobutan-2-yl]benzamide
PubChem CID30825059
Molecular FormulaC26H29N3O4S
Molecular Weight479.60 g/mol
Exact Mass479.19
IUPAC Name3-methyl-N-[(2R)-3-methyl-1-[2-[4-(4-methylphenyl)sulfonylphenyl]hydrazinyl]-1-oxobutan-2-yl]benzamide
SMILESCc1ccc(S(=O)(=O)c2ccc(NNC(=O)[C@H](NC(=O)c3cccc(C)c3)C(C)C)cc2)cc1
InChIInChI=1S/C26H29N3O4S/c1-17(2)24(27-25(30)20-7-5-6-19(4)16-20)26(31)29-28-21-10-14-23(15-11-21)34(32,33)22-12-8-18(3)9-13-22/h5-17,24,28H,1-4H3,(H,27,30)(H,29,31)/t24-/m1/s1
InChIKeyPHIWFSPUFIYCPL-XMMPIXPASA-N
XLogP4.03
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.60
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-N-[3-methyl-1-[2-[4-(4-methylphenyl)sulfonylphenyl]hydrazinyl]-1-oxobutan-2-yl]benzamide
CID 24686949
3-methyl-N-[3-methyl-1-[2-(4-methylbenzoyl)hydrazinyl]-1-oxobutan-2-yl]benzamide
CID 3919452
N-[(2R)-1-(4-ethylsulfonylanilino)-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 42021580
3-methyl-N-[3-methyl-1-(2-methylanilino)-1-oxobutan-2-yl]benzamide
CID 51148319
N-[1-(1-hydroxypropan-2-ylamino)-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 78856876
N-[(2S)-1-[2-(5-bromothiophene-2-carbonyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 31728650
N-[(2R)-1-[[(2S)-1-(ethylamino)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 39964519
2-methyl-4-[[3-methyl-2-[(3-methylbenzoyl)amino]butanoyl]amino]benzoic acid
CID 119240343
[2-(4-methylsulfonylanilino)-2-oxoethyl] (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate
CID 55926396
3-methyl-N-[3-methyl-1-[2-(methylamino)propylamino]-1-oxobutan-2-yl]benzamide
CID 120828073
N-[1-(3-acetamido-2-methylanilino)-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 134019283
N-[1-(4-chloro-2-methylanilino)-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 55335504

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[(2R)-3-methyl-1-[2-[4-(4-methylphenyl)sulfonylphenyl]hydrazinyl]-1-oxobutan-2-yl]benzamide?
The IUPAC name of 3-methyl-N-[(2R)-3-methyl-1-[2-[4-(4-methylphenyl)sulfonylphenyl]hydrazinyl]-1-oxobutan-2-yl]benzamide (CID 30825059) is 3-methyl-N-[(2R)-3-methyl-1-[2-[4-(4-methylphenyl)sulfonylphenyl]hydrazinyl]-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for 3-methyl-N-[(2R)-3-methyl-1-[2-[4-(4-methylphenyl)sulfonylphenyl]hydrazinyl]-1-oxobutan-2-yl]benzamide?
The canonical SMILES for 3-methyl-N-[(2R)-3-methyl-1-[2-[4-(4-methylphenyl)sulfonylphenyl]hydrazinyl]-1-oxobutan-2-yl]benzamide is Cc1ccc(S(=O)(=O)c2ccc(NNC(=O)[C@H](NC(=O)c3cccc(C)c3)C(C)C)cc2)cc1.
What is the InChIKey of 3-methyl-N-[(2R)-3-methyl-1-[2-[4-(4-methylphenyl)sulfonylphenyl]hydrazinyl]-1-oxobutan-2-yl]benzamide?
The InChIKey is PHIWFSPUFIYCPL-XMMPIXPASA-N. The full InChI is InChI=1S/C26H29N3O4S/c1-17(2)24(27-25(30)20-7-5-6-19(4)16-20)26(31)29-28-21-10-14-23(15-11-21)34(32,33)22-12-8-18(3)9-13-22/h5-17,24,28H,1-4H3,(H,27,30)(H,29,31)/t24-/m1/s1.
What are the key properties of 3-methyl-N-[(2R)-3-methyl-1-[2-[4-(4-methylphenyl)sulfonylphenyl]hydrazinyl]-1-oxobutan-2-yl]benzamide?
3-methyl-N-[(2R)-3-methyl-1-[2-[4-(4-methylphenyl)sulfonylphenyl]hydrazinyl]-1-oxobutan-2-yl]benzamide has a molecular weight of 479.60 g/mol, XLogP of 4.03, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[(2R)-3-methyl-1-[2-[4-(4-methylphenyl)sulfonylphenyl]hydrazinyl]-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 30825059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).