N,4-dimethyl-N-[2-oxo-2-[2-[(2R)-2-phenylpentanoyl]hydrazinyl]ethyl]benzenesulfonamide

C21H27N3O4S — CID 40626111

IUPACN,4-dimethyl-N-[2-oxo-2-[2-[(2R)-2-phenylpentanoyl]hydrazinyl]ethyl]benzenesulfonamide
SMILESCCC[C@@H](C(=O)NNC(=O)CN(C)S(=O)(=O)c1ccc(C)cc1)c1ccccc1
InChIInChI=1S/C21H27N3O4S/c1-4-8-19(17-9-6-5-7-10-17)21(26)23-22-20(25)15-24(3)29(27,28)18-13-11-16(2)12-14-18/h5-7,9-14,19H,4,8,15H2,1-3H3,(H,22,25)(H,23,26)/t19-/m1/s1
InChIKeyJLGIKEDJVZXYFX-LJQANCHMSA-N
MW417.53 g/mol
LogP2.35
Rot. Bonds8

About N,4-dimethyl-N-[2-oxo-2-[2-[(2R)-2-phenylpentanoyl]hydrazinyl]ethyl]benzenesulfonamide

N,4-dimethyl-N-[2-oxo-2-[2-[(2R)-2-phenylpentanoyl]hydrazinyl]ethyl]benzenesulfonamide (PubChem CID 40626111) has the molecular formula C21H27N3O4S and a molecular weight of 417.53 g/mol. Its IUPAC name is N,4-dimethyl-N-[2-oxo-2-[2-[(2R)-2-phenylpentanoyl]hydrazinyl]ethyl]benzenesulfonamide.

Molecular Properties

Compound NameN,4-dimethyl-N-[2-oxo-2-[2-[(2R)-2-phenylpentanoyl]hydrazinyl]ethyl]benzenesulfonamide
PubChem CID40626111
Molecular FormulaC21H27N3O4S
Molecular Weight417.53 g/mol
Exact Mass417.17
IUPAC NameN,4-dimethyl-N-[2-oxo-2-[2-[(2R)-2-phenylpentanoyl]hydrazinyl]ethyl]benzenesulfonamide
SMILESCCC[C@@H](C(=O)NNC(=O)CN(C)S(=O)(=O)c1ccc(C)cc1)c1ccccc1
InChIInChI=1S/C21H27N3O4S/c1-4-8-19(17-9-6-5-7-10-17)21(26)23-22-20(25)15-24(3)29(27,28)18-13-11-16(2)12-14-18/h5-7,9-14,19H,4,8,15H2,1-3H3,(H,22,25)(H,23,26)/t19-/m1/s1
InChIKeyJLGIKEDJVZXYFX-LJQANCHMSA-N
XLogP2.35
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(2-benzoylhydrazinyl)-2-oxoethyl]-N,4-dimethylbenzenesulfonamide
CID 7978855
2-[methyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-[(2R)-2-phenylpropylidene]amino]acetamide
CID 9122668
1-[3-methyl-1-[2-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]hydrazinyl]-1-oxobutan-2-yl]-3-phenylurea
CID 46643151
N,4-dimethyl-N-[2-[2-(2-naphthalen-1-ylacetyl)hydrazinyl]-2-oxoethyl]benzenesulfonamide
CID 27681328
2-[methyl-(4-methylphenyl)sulfonylamino]-N-phenylacetamide
CID 2178261
N-[2-[2-(2-chlorobenzoyl)hydrazinyl]-2-oxoethyl]-N,4-dimethylbenzenesulfonamide
CID 26854580
2-[methyl-(4-methylphenyl)sulfonylamino]-N-[(R)-(3-methylphenyl)-phenylmethyl]acetamide
CID 125063696
N-benzyl-2-[methyl-(4-methylphenyl)sulfonylamino]acetamide
CID 966803
N-[(R)-(2,4-dimethylphenyl)-phenylmethyl]-2-[methyl-(4-methylphenyl)sulfonylamino]acetamide
CID 125063865
[4-methyl-1-[2-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]hydrazinyl]-1-oxopentan-2-yl]urea
CID 55350391
N,4-dimethyl-N-[2-oxo-2-[2-[3-(2-oxo-3-propylbenzimidazol-1-yl)propanoyl]hydrazinyl]ethyl]benzenesulfonamide
CID 27681597
2-[[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-N-propylpropanamide
CID 46820287

Frequently Asked Questions

What is the IUPAC name of N,4-dimethyl-N-[2-oxo-2-[2-[(2R)-2-phenylpentanoyl]hydrazinyl]ethyl]benzenesulfonamide?
The IUPAC name of N,4-dimethyl-N-[2-oxo-2-[2-[(2R)-2-phenylpentanoyl]hydrazinyl]ethyl]benzenesulfonamide (CID 40626111) is N,4-dimethyl-N-[2-oxo-2-[2-[(2R)-2-phenylpentanoyl]hydrazinyl]ethyl]benzenesulfonamide.
What is the SMILES notation for N,4-dimethyl-N-[2-oxo-2-[2-[(2R)-2-phenylpentanoyl]hydrazinyl]ethyl]benzenesulfonamide?
The canonical SMILES for N,4-dimethyl-N-[2-oxo-2-[2-[(2R)-2-phenylpentanoyl]hydrazinyl]ethyl]benzenesulfonamide is CCC[C@@H](C(=O)NNC(=O)CN(C)S(=O)(=O)c1ccc(C)cc1)c1ccccc1.
What is the InChIKey of N,4-dimethyl-N-[2-oxo-2-[2-[(2R)-2-phenylpentanoyl]hydrazinyl]ethyl]benzenesulfonamide?
The InChIKey is JLGIKEDJVZXYFX-LJQANCHMSA-N. The full InChI is InChI=1S/C21H27N3O4S/c1-4-8-19(17-9-6-5-7-10-17)21(26)23-22-20(25)15-24(3)29(27,28)18-13-11-16(2)12-14-18/h5-7,9-14,19H,4,8,15H2,1-3H3,(H,22,25)(H,23,26)/t19-/m1/s1.
What are the key properties of N,4-dimethyl-N-[2-oxo-2-[2-[(2R)-2-phenylpentanoyl]hydrazinyl]ethyl]benzenesulfonamide?
N,4-dimethyl-N-[2-oxo-2-[2-[(2R)-2-phenylpentanoyl]hydrazinyl]ethyl]benzenesulfonamide has a molecular weight of 417.53 g/mol, XLogP of 2.35, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,4-dimethyl-N-[2-oxo-2-[2-[(2R)-2-phenylpentanoyl]hydrazinyl]ethyl]benzenesulfonamide is sourced from PubChem (CID 40626111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).