tert-butyl N-[benzenesulfonyl(thiophen-2-yl)methyl]carbamate

C16H19NO4S2 — CID 23730656

IUPACtert-butyl N-[benzenesulfonyl(thiophen-2-yl)methyl]carbamate
SMILESCC(C)(C)OC(=O)NC(c1cccs1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H19NO4S2/c1-16(2,3)21-15(18)17-14(13-10-7-11-22-13)23(19,20)12-8-5-4-6-9-12/h4-11,14H,1-3H3,(H,17,18)
InChIKeyDEFHMKWGLKDPMI-UHFFFAOYSA-N
MW353.47 g/mol
LogP3.75
Rot. Bonds4

About tert-butyl N-[benzenesulfonyl(thiophen-2-yl)methyl]carbamate

tert-butyl N-[benzenesulfonyl(thiophen-2-yl)methyl]carbamate (PubChem CID 23730656) has the molecular formula C16H19NO4S2 and a molecular weight of 353.47 g/mol. Its IUPAC name is tert-butyl N-[benzenesulfonyl(thiophen-2-yl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[benzenesulfonyl(thiophen-2-yl)methyl]carbamate
PubChem CID23730656
Molecular FormulaC16H19NO4S2
Molecular Weight353.47 g/mol
Exact Mass353.08
IUPAC Nametert-butyl N-[benzenesulfonyl(thiophen-2-yl)methyl]carbamate
SMILESCC(C)(C)OC(=O)NC(c1cccs1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H19NO4S2/c1-16(2,3)21-15(18)17-14(13-10-7-11-22-13)23(19,20)12-8-5-4-6-9-12/h4-11,14H,1-3H3,(H,17,18)
InChIKeyDEFHMKWGLKDPMI-UHFFFAOYSA-N
XLogP3.75
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[benzenesulfonyl(thiophen-2-yl)methyl]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-[benzenesulfonyl(thiophen-2-yl)methyl]carbamate?
The IUPAC name of tert-butyl N-[benzenesulfonyl(thiophen-2-yl)methyl]carbamate (CID 23730656) is tert-butyl N-[benzenesulfonyl(thiophen-2-yl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-[benzenesulfonyl(thiophen-2-yl)methyl]carbamate?
The canonical SMILES for tert-butyl N-[benzenesulfonyl(thiophen-2-yl)methyl]carbamate is CC(C)(C)OC(=O)NC(c1cccs1)S(=O)(=O)c1ccccc1.
What is the InChIKey of tert-butyl N-[benzenesulfonyl(thiophen-2-yl)methyl]carbamate?
The InChIKey is DEFHMKWGLKDPMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO4S2/c1-16(2,3)21-15(18)17-14(13-10-7-11-22-13)23(19,20)12-8-5-4-6-9-12/h4-11,14H,1-3H3,(H,17,18).
What are the key properties of tert-butyl N-[benzenesulfonyl(thiophen-2-yl)methyl]carbamate?
tert-butyl N-[benzenesulfonyl(thiophen-2-yl)methyl]carbamate has a molecular weight of 353.47 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[benzenesulfonyl(thiophen-2-yl)methyl]carbamate is sourced from PubChem (CID 23730656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).