1-[3-methyl-1-[2-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]hydrazinyl]-1-oxobutan-2-yl]-3-phenylurea

C22H29N5O5S — CID 46643151

IUPAC1-[3-methyl-1-[2-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]hydrazinyl]-1-oxobutan-2-yl]-3-phenylurea
SMILESCc1ccc(S(=O)(=O)N(C)CC(=O)NNC(=O)C(NC(=O)Nc2ccccc2)C(C)C)cc1
InChIInChI=1S/C22H29N5O5S/c1-15(2)20(24-22(30)23-17-8-6-5-7-9-17)21(29)26-25-19(28)14-27(4)33(31,32)18-12-10-16(3)11-13-18/h5-13,15,20H,14H2,1-4H3,(H,25,28)(H,26,29)(H2,23,24,30)
InChIKeyGVIHIGAKACAYTG-UHFFFAOYSA-N
MW475.57 g/mol
LogP1.61
Rot. Bonds8

About 1-[3-methyl-1-[2-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]hydrazinyl]-1-oxobutan-2-yl]-3-phenylurea

1-[3-methyl-1-[2-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]hydrazinyl]-1-oxobutan-2-yl]-3-phenylurea (PubChem CID 46643151) has the molecular formula C22H29N5O5S and a molecular weight of 475.57 g/mol. Its IUPAC name is 1-[3-methyl-1-[2-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]hydrazinyl]-1-oxobutan-2-yl]-3-phenylurea.

Molecular Properties

Compound Name1-[3-methyl-1-[2-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]hydrazinyl]-1-oxobutan-2-yl]-3-phenylurea
PubChem CID46643151
Molecular FormulaC22H29N5O5S
Molecular Weight475.57 g/mol
Exact Mass475.19
IUPAC Name1-[3-methyl-1-[2-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]hydrazinyl]-1-oxobutan-2-yl]-3-phenylurea
SMILESCc1ccc(S(=O)(=O)N(C)CC(=O)NNC(=O)C(NC(=O)Nc2ccccc2)C(C)C)cc1
InChIInChI=1S/C22H29N5O5S/c1-15(2)20(24-22(30)23-17-8-6-5-7-9-17)21(29)26-25-19(28)14-27(4)33(31,32)18-12-10-16(3)11-13-18/h5-13,15,20H,14H2,1-4H3,(H,25,28)(H,26,29)(H2,23,24,30)
InChIKeyGVIHIGAKACAYTG-UHFFFAOYSA-N
XLogP1.61
TPSA136.71 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.57
LogP ≤ 51.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[methyl-(4-methylphenyl)sulfonylamino]-N-phenylacetamide
CID 2178261
N-[2-(2-benzoylhydrazinyl)-2-oxoethyl]-N,4-dimethylbenzenesulfonamide
CID 7978855
N,4-dimethyl-N-[2-oxo-2-[2-[(2R)-2-phenylpentanoyl]hydrazinyl]ethyl]benzenesulfonamide
CID 40626111
[4-methyl-1-[2-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]hydrazinyl]-1-oxopentan-2-yl]urea
CID 55350391
N-[1-[2-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]hydrazinyl]-1-oxopropan-2-yl]furan-2-carboxamide
CID 24636719
N,4-dimethyl-N-[2-[2-(2-naphthalen-1-ylacetyl)hydrazinyl]-2-oxoethyl]benzenesulfonamide
CID 27681328
N-[4-[benzyl(methyl)sulfamoyl]phenyl]-2-(carbamoylamino)-3-methylbutanamide
CID 42905378
1-[1-[2-[2-(3,5-dimethylpyrazol-1-yl)acetyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-3-phenylurea
CID 46643358
N-[3-[[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]phenyl]propanamide
CID 38024472
2-[(4-chlorophenyl)sulfonyl-methylamino]-N-[4-(phenylcarbamoylamino)phenyl]acetamide
CID 24653479
N-[2-[2-(2-chlorobenzoyl)hydrazinyl]-2-oxoethyl]-N,4-dimethylbenzenesulfonamide
CID 26854580
2-[methyl-(4-methylphenyl)sulfonylamino]-N-[(1R)-1-(4-methylphenyl)ethyl]acetamide
CID 28633736

Frequently Asked Questions

What is the IUPAC name of 1-[3-methyl-1-[2-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]hydrazinyl]-1-oxobutan-2-yl]-3-phenylurea?
The IUPAC name of 1-[3-methyl-1-[2-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]hydrazinyl]-1-oxobutan-2-yl]-3-phenylurea (CID 46643151) is 1-[3-methyl-1-[2-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]hydrazinyl]-1-oxobutan-2-yl]-3-phenylurea.
What is the SMILES notation for 1-[3-methyl-1-[2-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]hydrazinyl]-1-oxobutan-2-yl]-3-phenylurea?
The canonical SMILES for 1-[3-methyl-1-[2-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]hydrazinyl]-1-oxobutan-2-yl]-3-phenylurea is Cc1ccc(S(=O)(=O)N(C)CC(=O)NNC(=O)C(NC(=O)Nc2ccccc2)C(C)C)cc1.
What is the InChIKey of 1-[3-methyl-1-[2-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]hydrazinyl]-1-oxobutan-2-yl]-3-phenylurea?
The InChIKey is GVIHIGAKACAYTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O5S/c1-15(2)20(24-22(30)23-17-8-6-5-7-9-17)21(29)26-25-19(28)14-27(4)33(31,32)18-12-10-16(3)11-13-18/h5-13,15,20H,14H2,1-4H3,(H,25,28)(H,26,29)(H2,23,24,30).
What are the key properties of 1-[3-methyl-1-[2-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]hydrazinyl]-1-oxobutan-2-yl]-3-phenylurea?
1-[3-methyl-1-[2-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]hydrazinyl]-1-oxobutan-2-yl]-3-phenylurea has a molecular weight of 475.57 g/mol, XLogP of 1.61, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-methyl-1-[2-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]hydrazinyl]-1-oxobutan-2-yl]-3-phenylurea is sourced from PubChem (CID 46643151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).