tert-butyl N-[5-(benzenesulfonyl)-4-oxopentyl]carbamate

C16H23NO5S — CID 10664945

IUPACtert-butyl N-[5-(benzenesulfonyl)-4-oxopentyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCC(=O)CS(=O)(=O)c1ccccc1
InChIInChI=1S/C16H23NO5S/c1-16(2,3)22-15(19)17-11-7-8-13(18)12-23(20,21)14-9-5-4-6-10-14/h4-6,9-10H,7-8,11-12H2,1-3H3,(H,17,19)
InChIKeyMMWYQIVLNUMOFR-UHFFFAOYSA-N
MW341.43 g/mol
LogP2.33
Rot. Bonds7

About tert-butyl N-[5-(benzenesulfonyl)-4-oxopentyl]carbamate

tert-butyl N-[5-(benzenesulfonyl)-4-oxopentyl]carbamate (PubChem CID 10664945) has the molecular formula C16H23NO5S and a molecular weight of 341.43 g/mol. Its IUPAC name is tert-butyl N-[5-(benzenesulfonyl)-4-oxopentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-(benzenesulfonyl)-4-oxopentyl]carbamate
PubChem CID10664945
Molecular FormulaC16H23NO5S
Molecular Weight341.43 g/mol
Exact Mass341.13
IUPAC Nametert-butyl N-[5-(benzenesulfonyl)-4-oxopentyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCC(=O)CS(=O)(=O)c1ccccc1
InChIInChI=1S/C16H23NO5S/c1-16(2,3)22-15(19)17-11-7-8-13(18)12-23(20,21)14-9-5-4-6-10-14/h4-6,9-10H,7-8,11-12H2,1-3H3,(H,17,19)
InChIKeyMMWYQIVLNUMOFR-UHFFFAOYSA-N
XLogP2.33
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.43
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl N-[5-(benzenesulfonyl)-4-oxopentyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-(benzenesulfonyl)-4-oxopentyl]carbamate?
The IUPAC name of tert-butyl N-[5-(benzenesulfonyl)-4-oxopentyl]carbamate (CID 10664945) is tert-butyl N-[5-(benzenesulfonyl)-4-oxopentyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-(benzenesulfonyl)-4-oxopentyl]carbamate?
The canonical SMILES for tert-butyl N-[5-(benzenesulfonyl)-4-oxopentyl]carbamate is CC(C)(C)OC(=O)NCCCC(=O)CS(=O)(=O)c1ccccc1.
What is the InChIKey of tert-butyl N-[5-(benzenesulfonyl)-4-oxopentyl]carbamate?
The InChIKey is MMWYQIVLNUMOFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO5S/c1-16(2,3)22-15(19)17-11-7-8-13(18)12-23(20,21)14-9-5-4-6-10-14/h4-6,9-10H,7-8,11-12H2,1-3H3,(H,17,19).
What are the key properties of tert-butyl N-[5-(benzenesulfonyl)-4-oxopentyl]carbamate?
tert-butyl N-[5-(benzenesulfonyl)-4-oxopentyl]carbamate has a molecular weight of 341.43 g/mol, XLogP of 2.33, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-(benzenesulfonyl)-4-oxopentyl]carbamate is sourced from PubChem (CID 10664945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).