4-chloro-N-[(2R)-1-hydrazinyl-4-methyl-1-oxopentan-2-yl]-N-[(4-methoxyphenyl)methyl]benzenesulfonamide

C20H26ClN3O4S — CID 71460553

IUPAC4-chloro-N-[(2R)-1-hydrazinyl-4-methyl-1-oxopentan-2-yl]-N-[(4-methoxyphenyl)methyl]benzenesulfonamide
SMILESCOc1ccc(CN([C@H](CC(C)C)C(=O)NN)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C20H26ClN3O4S/c1-14(2)12-19(20(25)23-22)24(13-15-4-8-17(28-3)9-5-15)29(26,27)18-10-6-16(21)7-11-18/h4-11,14,19H,12-13,22H2,1-3H3,(H,23,25)/t19-/m1/s1
InChIKeyYSIJRHFSLBPELC-LJQANCHMSA-N
MW439.97 g/mol
LogP2.94
Rot. Bonds9

About 4-chloro-N-[(2R)-1-hydrazinyl-4-methyl-1-oxopentan-2-yl]-N-[(4-methoxyphenyl)methyl]benzenesulfonamide

4-chloro-N-[(2R)-1-hydrazinyl-4-methyl-1-oxopentan-2-yl]-N-[(4-methoxyphenyl)methyl]benzenesulfonamide (PubChem CID 71460553) has the molecular formula C20H26ClN3O4S and a molecular weight of 439.97 g/mol. Its IUPAC name is 4-chloro-N-[(2R)-1-hydrazinyl-4-methyl-1-oxopentan-2-yl]-N-[(4-methoxyphenyl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[(2R)-1-hydrazinyl-4-methyl-1-oxopentan-2-yl]-N-[(4-methoxyphenyl)methyl]benzenesulfonamide
PubChem CID71460553
Molecular FormulaC20H26ClN3O4S
Molecular Weight439.97 g/mol
Exact Mass439.13
IUPAC Name4-chloro-N-[(2R)-1-hydrazinyl-4-methyl-1-oxopentan-2-yl]-N-[(4-methoxyphenyl)methyl]benzenesulfonamide
SMILESCOc1ccc(CN([C@H](CC(C)C)C(=O)NN)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C20H26ClN3O4S/c1-14(2)12-19(20(25)23-22)24(13-15-4-8-17(28-3)9-5-15)29(26,27)18-10-6-16(21)7-11-18/h4-11,14,19H,12-13,22H2,1-3H3,(H,23,25)/t19-/m1/s1
InChIKeyYSIJRHFSLBPELC-LJQANCHMSA-N
XLogP2.94
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.97
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(2R)-1-hydrazinyl-4-methyl-1-oxopentan-2-yl]-N-[(4-methoxyphenyl)methyl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-[(2R)-1-hydrazinyl-4-methyl-1-oxopentan-2-yl]-N-[(4-methoxyphenyl)methyl]benzenesulfonamide (CID 71460553) is 4-chloro-N-[(2R)-1-hydrazinyl-4-methyl-1-oxopentan-2-yl]-N-[(4-methoxyphenyl)methyl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[(2R)-1-hydrazinyl-4-methyl-1-oxopentan-2-yl]-N-[(4-methoxyphenyl)methyl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[(2R)-1-hydrazinyl-4-methyl-1-oxopentan-2-yl]-N-[(4-methoxyphenyl)methyl]benzenesulfonamide is COc1ccc(CN([C@H](CC(C)C)C(=O)NN)S(=O)(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of 4-chloro-N-[(2R)-1-hydrazinyl-4-methyl-1-oxopentan-2-yl]-N-[(4-methoxyphenyl)methyl]benzenesulfonamide?
The InChIKey is YSIJRHFSLBPELC-LJQANCHMSA-N. The full InChI is InChI=1S/C20H26ClN3O4S/c1-14(2)12-19(20(25)23-22)24(13-15-4-8-17(28-3)9-5-15)29(26,27)18-10-6-16(21)7-11-18/h4-11,14,19H,12-13,22H2,1-3H3,(H,23,25)/t19-/m1/s1.
What are the key properties of 4-chloro-N-[(2R)-1-hydrazinyl-4-methyl-1-oxopentan-2-yl]-N-[(4-methoxyphenyl)methyl]benzenesulfonamide?
4-chloro-N-[(2R)-1-hydrazinyl-4-methyl-1-oxopentan-2-yl]-N-[(4-methoxyphenyl)methyl]benzenesulfonamide has a molecular weight of 439.97 g/mol, XLogP of 2.94, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(2R)-1-hydrazinyl-4-methyl-1-oxopentan-2-yl]-N-[(4-methoxyphenyl)methyl]benzenesulfonamide is sourced from PubChem (CID 71460553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).