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

C20H18FNO4S2 — CID 140538056

IUPAC[5-(benzenesulfonyl)-4-(2-fluorophenyl)-3-methylthiophen-2-yl]methyl N-methylcarbamate
SMILESCNC(=O)OCc1sc(S(=O)(=O)c2ccccc2)c(-c2ccccc2F)c1C
InChIInChI=1S/C20H18FNO4S2/c1-13-17(12-26-20(23)22-2)27-19(18(13)15-10-6-7-11-16(15)21)28(24,25)14-8-4-3-5-9-14/h3-11H,12H2,1-2H3,(H,22,23)
InChIKeyCXZLFAPLBQZSAD-UHFFFAOYSA-N
MW419.50 g/mol
LogP4.55
Rot. Bonds5

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

[5-(benzenesulfonyl)-4-(2-fluorophenyl)-3-methylthiophen-2-yl]methyl N-methylcarbamate (PubChem CID 140538056) has the molecular formula C20H18FNO4S2 and a molecular weight of 419.50 g/mol. Its IUPAC name is [5-(benzenesulfonyl)-4-(2-fluorophenyl)-3-methylthiophen-2-yl]methyl N-methylcarbamate.

Molecular Properties

Compound Name[5-(benzenesulfonyl)-4-(2-fluorophenyl)-3-methylthiophen-2-yl]methyl N-methylcarbamate
PubChem CID140538056
Molecular FormulaC20H18FNO4S2
Molecular Weight419.50 g/mol
Exact Mass419.07
IUPAC Name[5-(benzenesulfonyl)-4-(2-fluorophenyl)-3-methylthiophen-2-yl]methyl N-methylcarbamate
SMILESCNC(=O)OCc1sc(S(=O)(=O)c2ccccc2)c(-c2ccccc2F)c1C
InChIInChI=1S/C20H18FNO4S2/c1-13-17(12-26-20(23)22-2)27-19(18(13)15-10-6-7-11-16(15)21)28(24,25)14-8-4-3-5-9-14/h3-11H,12H2,1-2H3,(H,22,23)
InChIKeyCXZLFAPLBQZSAD-UHFFFAOYSA-N
XLogP4.55
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5-(benzenesulfonyl)-4-(2-fluorophenyl)-3-methylthiophen-2-yl]methyl N-methylcarbamate?
The IUPAC name of [5-(benzenesulfonyl)-4-(2-fluorophenyl)-3-methylthiophen-2-yl]methyl N-methylcarbamate (CID 140538056) is [5-(benzenesulfonyl)-4-(2-fluorophenyl)-3-methylthiophen-2-yl]methyl N-methylcarbamate.
What is the SMILES notation for [5-(benzenesulfonyl)-4-(2-fluorophenyl)-3-methylthiophen-2-yl]methyl N-methylcarbamate?
The canonical SMILES for [5-(benzenesulfonyl)-4-(2-fluorophenyl)-3-methylthiophen-2-yl]methyl N-methylcarbamate is CNC(=O)OCc1sc(S(=O)(=O)c2ccccc2)c(-c2ccccc2F)c1C.
What is the InChIKey of [5-(benzenesulfonyl)-4-(2-fluorophenyl)-3-methylthiophen-2-yl]methyl N-methylcarbamate?
The InChIKey is CXZLFAPLBQZSAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FNO4S2/c1-13-17(12-26-20(23)22-2)27-19(18(13)15-10-6-7-11-16(15)21)28(24,25)14-8-4-3-5-9-14/h3-11H,12H2,1-2H3,(H,22,23).
What are the key properties of [5-(benzenesulfonyl)-4-(2-fluorophenyl)-3-methylthiophen-2-yl]methyl N-methylcarbamate?
[5-(benzenesulfonyl)-4-(2-fluorophenyl)-3-methylthiophen-2-yl]methyl N-methylcarbamate has a molecular weight of 419.50 g/mol, XLogP of 4.55, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(benzenesulfonyl)-4-(2-fluorophenyl)-3-methylthiophen-2-yl]methyl N-methylcarbamate is sourced from PubChem (CID 140538056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).