2-(benzenesulfonyl)-N-tert-butyl-2-diazo-N-(1-phenylethyl)acetamide

C20H23N3O3S — CID 102522935

IUPAC2-(benzenesulfonyl)-N-tert-butyl-2-diazo-N-(1-phenylethyl)acetamide
SMILESCC(c1ccccc1)N(C(=O)C(=[N+]=[N-])S(=O)(=O)c1ccccc1)C(C)(C)C
InChIInChI=1S/C20H23N3O3S/c1-15(16-11-7-5-8-12-16)23(20(2,3)4)19(24)18(22-21)27(25,26)17-13-9-6-10-14-17/h5-15H,1-4H3
InChIKeyJBCIMJFHIWOOFY-UHFFFAOYSA-N
MW385.49 g/mol
LogP3.48
Rot. Bonds3

About 2-(benzenesulfonyl)-N-tert-butyl-2-diazo-N-(1-phenylethyl)acetamide

2-(benzenesulfonyl)-N-tert-butyl-2-diazo-N-(1-phenylethyl)acetamide (PubChem CID 102522935) has the molecular formula C20H23N3O3S and a molecular weight of 385.49 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-N-tert-butyl-2-diazo-N-(1-phenylethyl)acetamide.

Molecular Properties

Compound Name2-(benzenesulfonyl)-N-tert-butyl-2-diazo-N-(1-phenylethyl)acetamide
PubChem CID102522935
Molecular FormulaC20H23N3O3S
Molecular Weight385.49 g/mol
Exact Mass385.15
IUPAC Name2-(benzenesulfonyl)-N-tert-butyl-2-diazo-N-(1-phenylethyl)acetamide
SMILESCC(c1ccccc1)N(C(=O)C(=[N+]=[N-])S(=O)(=O)c1ccccc1)C(C)(C)C
InChIInChI=1S/C20H23N3O3S/c1-15(16-11-7-5-8-12-16)23(20(2,3)4)19(24)18(22-21)27(25,26)17-13-9-6-10-14-17/h5-15H,1-4H3
InChIKeyJBCIMJFHIWOOFY-UHFFFAOYSA-N
XLogP3.48
TPSA90.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

2-(benzenesulfonyl)-2-diazo-N,N-di(propan-2-yl)acetamide
CID 71359359
2-(benzenesulfonyl)-1-(4-chlorophenyl)-2-diazoethanone
CID 54486277
N-methyl-N-(1-phenylethyl)benzenesulfonamide
CID 23331017
N-chloro-N-(1-phenylethyl)benzenesulfonamide
CID 12844430
[3-[benzenesulfonyl(diazo)methyl]sulfanylbutan-2-ylsulfanyl-diazomethyl]sulfonylbenzene
CID 159829416
butyl 2-(benzenesulfonyl)-2-diazoacetate
CID 139981709
N-tert-butyl-N-(2-methyl-1-phenylpropyl)acetamide
CID 58983683
tert-butyl-[(1S)-1-(4-hydroxyphenyl)ethyl]carbamic acid
CID 67404412
(4S)-1-(benzenesulfonyl)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1-diazopentan-2-one
CID 135406577
2-diazo-2-(2-methyl-5-propan-2-ylphenyl)sulfonyl-1-phenylethanone
CID 58700210
CID 102355634
CID 102355634
[benzenesulfonyl(diazo)methyl]benzene
CID 15258201

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)-N-tert-butyl-2-diazo-N-(1-phenylethyl)acetamide?
The IUPAC name of 2-(benzenesulfonyl)-N-tert-butyl-2-diazo-N-(1-phenylethyl)acetamide (CID 102522935) is 2-(benzenesulfonyl)-N-tert-butyl-2-diazo-N-(1-phenylethyl)acetamide.
What is the SMILES notation for 2-(benzenesulfonyl)-N-tert-butyl-2-diazo-N-(1-phenylethyl)acetamide?
The canonical SMILES for 2-(benzenesulfonyl)-N-tert-butyl-2-diazo-N-(1-phenylethyl)acetamide is CC(c1ccccc1)N(C(=O)C(=[N+]=[N-])S(=O)(=O)c1ccccc1)C(C)(C)C.
What is the InChIKey of 2-(benzenesulfonyl)-N-tert-butyl-2-diazo-N-(1-phenylethyl)acetamide?
The InChIKey is JBCIMJFHIWOOFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3S/c1-15(16-11-7-5-8-12-16)23(20(2,3)4)19(24)18(22-21)27(25,26)17-13-9-6-10-14-17/h5-15H,1-4H3.
What are the key properties of 2-(benzenesulfonyl)-N-tert-butyl-2-diazo-N-(1-phenylethyl)acetamide?
2-(benzenesulfonyl)-N-tert-butyl-2-diazo-N-(1-phenylethyl)acetamide has a molecular weight of 385.49 g/mol, XLogP of 3.48, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)-N-tert-butyl-2-diazo-N-(1-phenylethyl)acetamide is sourced from PubChem (CID 102522935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).