tert-butyl N-[5-(benzenesulfonyl)-5,5-difluoropentyl]carbamate

C16H23F2NO4S — CID 163297722

IUPACtert-butyl N-[5-(benzenesulfonyl)-5,5-difluoropentyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCC(F)(F)S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H23F2NO4S/c1-15(2,3)23-14(20)19-12-8-7-11-16(17,18)24(21,22)13-9-5-4-6-10-13/h4-6,9-10H,7-8,11-12H2,1-3H3,(H,19,20)
InChIKeyNUNFPFARZGRKAK-UHFFFAOYSA-N
MW363.43 g/mol
LogP3.75
Rot. Bonds7

About tert-butyl N-[5-(benzenesulfonyl)-5,5-difluoropentyl]carbamate

tert-butyl N-[5-(benzenesulfonyl)-5,5-difluoropentyl]carbamate (PubChem CID 163297722) has the molecular formula C16H23F2NO4S and a molecular weight of 363.43 g/mol. Its IUPAC name is tert-butyl N-[5-(benzenesulfonyl)-5,5-difluoropentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-(benzenesulfonyl)-5,5-difluoropentyl]carbamate
PubChem CID163297722
Molecular FormulaC16H23F2NO4S
Molecular Weight363.43 g/mol
Exact Mass363.13
IUPAC Nametert-butyl N-[5-(benzenesulfonyl)-5,5-difluoropentyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCC(F)(F)S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H23F2NO4S/c1-15(2,3)23-14(20)19-12-8-7-11-16(17,18)24(21,22)13-9-5-4-6-10-13/h4-6,9-10H,7-8,11-12H2,1-3H3,(H,19,20)
InChIKeyNUNFPFARZGRKAK-UHFFFAOYSA-N
XLogP3.75
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.43
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-(benzenesulfonyl)-5,5-difluoropentyl]carbamate?
The IUPAC name of tert-butyl N-[5-(benzenesulfonyl)-5,5-difluoropentyl]carbamate (CID 163297722) is tert-butyl N-[5-(benzenesulfonyl)-5,5-difluoropentyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-(benzenesulfonyl)-5,5-difluoropentyl]carbamate?
The canonical SMILES for tert-butyl N-[5-(benzenesulfonyl)-5,5-difluoropentyl]carbamate is CC(C)(C)OC(=O)NCCCCC(F)(F)S(=O)(=O)c1ccccc1.
What is the InChIKey of tert-butyl N-[5-(benzenesulfonyl)-5,5-difluoropentyl]carbamate?
The InChIKey is NUNFPFARZGRKAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F2NO4S/c1-15(2,3)23-14(20)19-12-8-7-11-16(17,18)24(21,22)13-9-5-4-6-10-13/h4-6,9-10H,7-8,11-12H2,1-3H3,(H,19,20).
What are the key properties of tert-butyl N-[5-(benzenesulfonyl)-5,5-difluoropentyl]carbamate?
tert-butyl N-[5-(benzenesulfonyl)-5,5-difluoropentyl]carbamate has a molecular weight of 363.43 g/mol, XLogP of 3.75, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-(benzenesulfonyl)-5,5-difluoropentyl]carbamate is sourced from PubChem (CID 163297722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).