N-[(2R)-1-[2-(4-methylbenzoyl)hydrazinyl]-4-methylsulfonyl-1-oxobutan-2-yl]benzamide

C20H23N3O5S — CID 9366485

IUPACN-[(2R)-1-[2-(4-methylbenzoyl)hydrazinyl]-4-methylsulfonyl-1-oxobutan-2-yl]benzamide
SMILESCc1ccc(C(=O)NNC(=O)[C@@H](CCS(C)(=O)=O)NC(=O)c2ccccc2)cc1
InChIInChI=1S/C20H23N3O5S/c1-14-8-10-16(11-9-14)19(25)22-23-20(26)17(12-13-29(2,27)28)21-18(24)15-6-4-3-5-7-15/h3-11,17H,12-13H2,1-2H3,(H,21,24)(H,22,25)(H,23,26)/t17-/m1/s1
InChIKeyFIAFDGNCBSGAFK-QGZVFWFLSA-N
MW417.49 g/mol
LogP0.99
Rot. Bonds7

About N-[(2R)-1-[2-(4-methylbenzoyl)hydrazinyl]-4-methylsulfonyl-1-oxobutan-2-yl]benzamide

N-[(2R)-1-[2-(4-methylbenzoyl)hydrazinyl]-4-methylsulfonyl-1-oxobutan-2-yl]benzamide (PubChem CID 9366485) has the molecular formula C20H23N3O5S and a molecular weight of 417.49 g/mol. Its IUPAC name is N-[(2R)-1-[2-(4-methylbenzoyl)hydrazinyl]-4-methylsulfonyl-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound NameN-[(2R)-1-[2-(4-methylbenzoyl)hydrazinyl]-4-methylsulfonyl-1-oxobutan-2-yl]benzamide
PubChem CID9366485
Molecular FormulaC20H23N3O5S
Molecular Weight417.49 g/mol
Exact Mass417.14
IUPAC NameN-[(2R)-1-[2-(4-methylbenzoyl)hydrazinyl]-4-methylsulfonyl-1-oxobutan-2-yl]benzamide
SMILESCc1ccc(C(=O)NNC(=O)[C@@H](CCS(C)(=O)=O)NC(=O)c2ccccc2)cc1
InChIInChI=1S/C20H23N3O5S/c1-14-8-10-16(11-9-14)19(25)22-23-20(26)17(12-13-29(2,27)28)21-18(24)15-6-4-3-5-7-15/h3-11,17H,12-13H2,1-2H3,(H,21,24)(H,22,25)(H,23,26)/t17-/m1/s1
InChIKeyFIAFDGNCBSGAFK-QGZVFWFLSA-N
XLogP0.99
TPSA121.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 50.99
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

N-[(2R)-1-(cyclopentylamino)-4-methylsulfonyl-1-oxobutan-2-yl]benzamide
CID 9209241
N-[(2R)-1-[(4-fluorophenyl)methylamino]-4-methylsulfonyl-1-oxobutan-2-yl]benzamide
CID 9270486
(2R)-2-[[2-[(4-chlorobenzoyl)amino]-4-methylsulfonylbutanoyl]amino]propanoic acid
CID 119244235
N-[1-(2-benzoylhydrazinyl)-4-methylsulfanyl-1-oxobutan-2-yl]-4-methylbenzenesulfonamide
CID 46651971
2-benzamido-4-ethylsulfonylbutanoic acid
CID 108731663
4-chloro-N-[(2S)-1-(cyclopropylamino)-4-methylsulfonyl-1-oxobutan-2-yl]benzamide
CID 9210184
N-[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-4-methylsulfonyl-1-oxobutan-2-yl]benzamide
CID 9036147
4-chloro-N-[4-methylsulfonyl-1-(naphthalen-1-ylmethylamino)-1-oxobutan-2-yl]benzamide
CID 112817006
N-[1-[[(2S)-1-aminopropan-2-yl]amino]-4-methylsulfonyl-1-oxobutan-2-yl]-4-tert-butylbenzamide
CID 120505989
4-methyl-N'-(2-phenoxypropanoyl)benzohydrazide
CID 3631499
4-methyl-N'-[2-(4-phenylphenoxy)propanoyl]benzohydrazide
CID 4951976
(2S)-2-(benzenesulfonamido)-N-(4-methylphenyl)-4-methylsulfonylbutanamide
CID 9042138

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[2-(4-methylbenzoyl)hydrazinyl]-4-methylsulfonyl-1-oxobutan-2-yl]benzamide?
The IUPAC name of N-[(2R)-1-[2-(4-methylbenzoyl)hydrazinyl]-4-methylsulfonyl-1-oxobutan-2-yl]benzamide (CID 9366485) is N-[(2R)-1-[2-(4-methylbenzoyl)hydrazinyl]-4-methylsulfonyl-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for N-[(2R)-1-[2-(4-methylbenzoyl)hydrazinyl]-4-methylsulfonyl-1-oxobutan-2-yl]benzamide?
The canonical SMILES for N-[(2R)-1-[2-(4-methylbenzoyl)hydrazinyl]-4-methylsulfonyl-1-oxobutan-2-yl]benzamide is Cc1ccc(C(=O)NNC(=O)[C@@H](CCS(C)(=O)=O)NC(=O)c2ccccc2)cc1.
What is the InChIKey of N-[(2R)-1-[2-(4-methylbenzoyl)hydrazinyl]-4-methylsulfonyl-1-oxobutan-2-yl]benzamide?
The InChIKey is FIAFDGNCBSGAFK-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H23N3O5S/c1-14-8-10-16(11-9-14)19(25)22-23-20(26)17(12-13-29(2,27)28)21-18(24)15-6-4-3-5-7-15/h3-11,17H,12-13H2,1-2H3,(H,21,24)(H,22,25)(H,23,26)/t17-/m1/s1.
What are the key properties of N-[(2R)-1-[2-(4-methylbenzoyl)hydrazinyl]-4-methylsulfonyl-1-oxobutan-2-yl]benzamide?
N-[(2R)-1-[2-(4-methylbenzoyl)hydrazinyl]-4-methylsulfonyl-1-oxobutan-2-yl]benzamide has a molecular weight of 417.49 g/mol, XLogP of 0.99, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-[2-(4-methylbenzoyl)hydrazinyl]-4-methylsulfonyl-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 9366485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).