tert-butyl N-[[5-(benzenesulfonyl)-4-(2-fluorophenyl)-3-methylthiophen-2-yl]methyl]-N-methylcarbamate

C24H26FNO4S2 — CID 68728483

IUPACtert-butyl N-[[5-(benzenesulfonyl)-4-(2-fluorophenyl)-3-methylthiophen-2-yl]methyl]-N-methylcarbamate
SMILESCc1c(CN(C)C(=O)OC(C)(C)C)sc(S(=O)(=O)c2ccccc2)c1-c1ccccc1F
InChIInChI=1S/C24H26FNO4S2/c1-16-20(15-26(5)23(27)30-24(2,3)4)31-22(21(16)18-13-9-10-14-19(18)25)32(28,29)17-11-7-6-8-12-17/h6-14H,15H2,1-5H3
InChIKeyJAYXWBAZSAHTLD-UHFFFAOYSA-N
MW475.61 g/mol
LogP6.06
Rot. Bonds5

About tert-butyl N-[[5-(benzenesulfonyl)-4-(2-fluorophenyl)-3-methylthiophen-2-yl]methyl]-N-methylcarbamate

tert-butyl N-[[5-(benzenesulfonyl)-4-(2-fluorophenyl)-3-methylthiophen-2-yl]methyl]-N-methylcarbamate (PubChem CID 68728483) has the molecular formula C24H26FNO4S2 and a molecular weight of 475.61 g/mol. Its IUPAC name is tert-butyl N-[[5-(benzenesulfonyl)-4-(2-fluorophenyl)-3-methylthiophen-2-yl]methyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[[5-(benzenesulfonyl)-4-(2-fluorophenyl)-3-methylthiophen-2-yl]methyl]-N-methylcarbamate
PubChem CID68728483
Molecular FormulaC24H26FNO4S2
Molecular Weight475.61 g/mol
Exact Mass475.13
IUPAC Nametert-butyl N-[[5-(benzenesulfonyl)-4-(2-fluorophenyl)-3-methylthiophen-2-yl]methyl]-N-methylcarbamate
SMILESCc1c(CN(C)C(=O)OC(C)(C)C)sc(S(=O)(=O)c2ccccc2)c1-c1ccccc1F
InChIInChI=1S/C24H26FNO4S2/c1-16-20(15-26(5)23(27)30-24(2,3)4)31-22(21(16)18-13-9-10-14-19(18)25)32(28,29)17-11-7-6-8-12-17/h6-14H,15H2,1-5H3
InChIKeyJAYXWBAZSAHTLD-UHFFFAOYSA-N
XLogP6.06
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.61
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[[5-(benzenesulfonyl)-4-(2-fluorophenyl)-3-methylthiophen-2-yl]methyl]-N-methylcarbamate 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-(2-fluorophenyl)-3-methylthiophen-2-yl]methyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[[5-(benzenesulfonyl)-4-(2-fluorophenyl)-3-methylthiophen-2-yl]methyl]-N-methylcarbamate (CID 68728483) is tert-butyl N-[[5-(benzenesulfonyl)-4-(2-fluorophenyl)-3-methylthiophen-2-yl]methyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[[5-(benzenesulfonyl)-4-(2-fluorophenyl)-3-methylthiophen-2-yl]methyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[[5-(benzenesulfonyl)-4-(2-fluorophenyl)-3-methylthiophen-2-yl]methyl]-N-methylcarbamate is Cc1c(CN(C)C(=O)OC(C)(C)C)sc(S(=O)(=O)c2ccccc2)c1-c1ccccc1F.
What is the InChIKey of tert-butyl N-[[5-(benzenesulfonyl)-4-(2-fluorophenyl)-3-methylthiophen-2-yl]methyl]-N-methylcarbamate?
The InChIKey is JAYXWBAZSAHTLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FNO4S2/c1-16-20(15-26(5)23(27)30-24(2,3)4)31-22(21(16)18-13-9-10-14-19(18)25)32(28,29)17-11-7-6-8-12-17/h6-14H,15H2,1-5H3.
What are the key properties of tert-butyl N-[[5-(benzenesulfonyl)-4-(2-fluorophenyl)-3-methylthiophen-2-yl]methyl]-N-methylcarbamate?
tert-butyl N-[[5-(benzenesulfonyl)-4-(2-fluorophenyl)-3-methylthiophen-2-yl]methyl]-N-methylcarbamate has a molecular weight of 475.61 g/mol, XLogP of 6.06, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[5-(benzenesulfonyl)-4-(2-fluorophenyl)-3-methylthiophen-2-yl]methyl]-N-methylcarbamate is sourced from PubChem (CID 68728483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).