tert-butyl N-[benzenesulfonyl-(4-fluorophenyl)methyl]carbamate

C18H20FNO4S — CID 11152767

IUPACtert-butyl N-[benzenesulfonyl-(4-fluorophenyl)methyl]carbamate
SMILESCC(C)(C)OC(=O)NC(c1ccc(F)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H20FNO4S/c1-18(2,3)24-17(21)20-16(13-9-11-14(19)12-10-13)25(22,23)15-7-5-4-6-8-15/h4-12,16H,1-3H3,(H,20,21)
InChIKeyTYLSYTQCIPBQPP-UHFFFAOYSA-N
MW365.43 g/mol
LogP3.82
Rot. Bonds4

About tert-butyl N-[benzenesulfonyl-(4-fluorophenyl)methyl]carbamate

tert-butyl N-[benzenesulfonyl-(4-fluorophenyl)methyl]carbamate (PubChem CID 11152767) has the molecular formula C18H20FNO4S and a molecular weight of 365.43 g/mol. Its IUPAC name is tert-butyl N-[benzenesulfonyl-(4-fluorophenyl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[benzenesulfonyl-(4-fluorophenyl)methyl]carbamate
PubChem CID11152767
Molecular FormulaC18H20FNO4S
Molecular Weight365.43 g/mol
Exact Mass365.11
IUPAC Nametert-butyl N-[benzenesulfonyl-(4-fluorophenyl)methyl]carbamate
SMILESCC(C)(C)OC(=O)NC(c1ccc(F)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H20FNO4S/c1-18(2,3)24-17(21)20-16(13-9-11-14(19)12-10-13)25(22,23)15-7-5-4-6-8-15/h4-12,16H,1-3H3,(H,20,21)
InChIKeyTYLSYTQCIPBQPP-UHFFFAOYSA-N
XLogP3.82
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[benzenesulfonyl-(4-fluorophenyl)methyl]carbamate?
The IUPAC name of tert-butyl N-[benzenesulfonyl-(4-fluorophenyl)methyl]carbamate (CID 11152767) is tert-butyl N-[benzenesulfonyl-(4-fluorophenyl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-[benzenesulfonyl-(4-fluorophenyl)methyl]carbamate?
The canonical SMILES for tert-butyl N-[benzenesulfonyl-(4-fluorophenyl)methyl]carbamate is CC(C)(C)OC(=O)NC(c1ccc(F)cc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of tert-butyl N-[benzenesulfonyl-(4-fluorophenyl)methyl]carbamate?
The InChIKey is TYLSYTQCIPBQPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FNO4S/c1-18(2,3)24-17(21)20-16(13-9-11-14(19)12-10-13)25(22,23)15-7-5-4-6-8-15/h4-12,16H,1-3H3,(H,20,21).
What are the key properties of tert-butyl N-[benzenesulfonyl-(4-fluorophenyl)methyl]carbamate?
tert-butyl N-[benzenesulfonyl-(4-fluorophenyl)methyl]carbamate has a molecular weight of 365.43 g/mol, XLogP of 3.82, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[benzenesulfonyl-(4-fluorophenyl)methyl]carbamate is sourced from PubChem (CID 11152767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).