tert-butyl N-[N'-benzyl-N-(4-methylphenyl)sulfonylcarbamimidoyl]carbamate

C20H25N3O4S — CID 101154957

IUPACtert-butyl N-[N'-benzyl-N-(4-methylphenyl)sulfonylcarbamimidoyl]carbamate
SMILESCc1ccc(S(=O)(=O)N/C(=N/Cc2ccccc2)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C20H25N3O4S/c1-15-10-12-17(13-11-15)28(25,26)23-18(22-19(24)27-20(2,3)4)21-14-16-8-6-5-7-9-16/h5-13H,14H2,1-4H3,(H2,21,22,23,24)
InChIKeyKFHZZFVMZUBQGN-UHFFFAOYSA-N
MW403.50 g/mol
LogP3.35
Rot. Bonds4

About tert-butyl N-[N'-benzyl-N-(4-methylphenyl)sulfonylcarbamimidoyl]carbamate

tert-butyl N-[N'-benzyl-N-(4-methylphenyl)sulfonylcarbamimidoyl]carbamate (PubChem CID 101154957) has the molecular formula C20H25N3O4S and a molecular weight of 403.50 g/mol. Its IUPAC name is tert-butyl N-[N'-benzyl-N-(4-methylphenyl)sulfonylcarbamimidoyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[N'-benzyl-N-(4-methylphenyl)sulfonylcarbamimidoyl]carbamate
PubChem CID101154957
Molecular FormulaC20H25N3O4S
Molecular Weight403.50 g/mol
Exact Mass403.16
IUPAC Nametert-butyl N-[N'-benzyl-N-(4-methylphenyl)sulfonylcarbamimidoyl]carbamate
SMILESCc1ccc(S(=O)(=O)N/C(=N/Cc2ccccc2)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C20H25N3O4S/c1-15-10-12-17(13-11-15)28(25,26)23-18(22-19(24)27-20(2,3)4)21-14-16-8-6-5-7-9-16/h5-13H,14H2,1-4H3,(H2,21,22,23,24)
InChIKeyKFHZZFVMZUBQGN-UHFFFAOYSA-N
XLogP3.35
TPSA96.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[N'-benzyl-N-(4-methylphenyl)sulfonylcarbamimidoyl]carbamate?
The IUPAC name of tert-butyl N-[N'-benzyl-N-(4-methylphenyl)sulfonylcarbamimidoyl]carbamate (CID 101154957) is tert-butyl N-[N'-benzyl-N-(4-methylphenyl)sulfonylcarbamimidoyl]carbamate.
What is the SMILES notation for tert-butyl N-[N'-benzyl-N-(4-methylphenyl)sulfonylcarbamimidoyl]carbamate?
The canonical SMILES for tert-butyl N-[N'-benzyl-N-(4-methylphenyl)sulfonylcarbamimidoyl]carbamate is Cc1ccc(S(=O)(=O)N/C(=N/Cc2ccccc2)NC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[N'-benzyl-N-(4-methylphenyl)sulfonylcarbamimidoyl]carbamate?
The InChIKey is KFHZZFVMZUBQGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O4S/c1-15-10-12-17(13-11-15)28(25,26)23-18(22-19(24)27-20(2,3)4)21-14-16-8-6-5-7-9-16/h5-13H,14H2,1-4H3,(H2,21,22,23,24).
What are the key properties of tert-butyl N-[N'-benzyl-N-(4-methylphenyl)sulfonylcarbamimidoyl]carbamate?
tert-butyl N-[N'-benzyl-N-(4-methylphenyl)sulfonylcarbamimidoyl]carbamate has a molecular weight of 403.50 g/mol, XLogP of 3.35, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[N'-benzyl-N-(4-methylphenyl)sulfonylcarbamimidoyl]carbamate is sourced from PubChem (CID 101154957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).