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

C22H23FN2O4S2 — CID 68730943

IUPACtert-butyl N-[[5-(2-fluorophenyl)-4-pyridin-3-ylsulfonylthiophen-2-yl]methyl]-N-methylcarbamate
SMILESCN(Cc1cc(S(=O)(=O)c2cccnc2)c(-c2ccccc2F)s1)C(=O)OC(C)(C)C
InChIInChI=1S/C22H23FN2O4S2/c1-22(2,3)29-21(26)25(4)14-15-12-19(31(27,28)16-8-7-11-24-13-16)20(30-15)17-9-5-6-10-18(17)23/h5-13H,14H2,1-4H3
InChIKeyXJLHGZROTSEMJN-UHFFFAOYSA-N
MW462.57 g/mol
LogP5.15
Rot. Bonds5

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

tert-butyl N-[[5-(2-fluorophenyl)-4-pyridin-3-ylsulfonylthiophen-2-yl]methyl]-N-methylcarbamate (PubChem CID 68730943) has the molecular formula C22H23FN2O4S2 and a molecular weight of 462.57 g/mol. Its IUPAC name is tert-butyl N-[[5-(2-fluorophenyl)-4-pyridin-3-ylsulfonylthiophen-2-yl]methyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[[5-(2-fluorophenyl)-4-pyridin-3-ylsulfonylthiophen-2-yl]methyl]-N-methylcarbamate
PubChem CID68730943
Molecular FormulaC22H23FN2O4S2
Molecular Weight462.57 g/mol
Exact Mass462.11
IUPAC Nametert-butyl N-[[5-(2-fluorophenyl)-4-pyridin-3-ylsulfonylthiophen-2-yl]methyl]-N-methylcarbamate
SMILESCN(Cc1cc(S(=O)(=O)c2cccnc2)c(-c2ccccc2F)s1)C(=O)OC(C)(C)C
InChIInChI=1S/C22H23FN2O4S2/c1-22(2,3)29-21(26)25(4)14-15-12-19(31(27,28)16-8-7-11-24-13-16)20(30-15)17-9-5-6-10-18(17)23/h5-13H,14H2,1-4H3
InChIKeyXJLHGZROTSEMJN-UHFFFAOYSA-N
XLogP5.15
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.57
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[5-(2-fluorophenyl)-4-pyridin-3-ylsulfonylthiophen-2-yl]methyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[[5-(2-fluorophenyl)-4-pyridin-3-ylsulfonylthiophen-2-yl]methyl]-N-methylcarbamate (CID 68730943) is tert-butyl N-[[5-(2-fluorophenyl)-4-pyridin-3-ylsulfonylthiophen-2-yl]methyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[[5-(2-fluorophenyl)-4-pyridin-3-ylsulfonylthiophen-2-yl]methyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[[5-(2-fluorophenyl)-4-pyridin-3-ylsulfonylthiophen-2-yl]methyl]-N-methylcarbamate is CN(Cc1cc(S(=O)(=O)c2cccnc2)c(-c2ccccc2F)s1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[5-(2-fluorophenyl)-4-pyridin-3-ylsulfonylthiophen-2-yl]methyl]-N-methylcarbamate?
The InChIKey is XJLHGZROTSEMJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN2O4S2/c1-22(2,3)29-21(26)25(4)14-15-12-19(31(27,28)16-8-7-11-24-13-16)20(30-15)17-9-5-6-10-18(17)23/h5-13H,14H2,1-4H3.
What are the key properties of tert-butyl N-[[5-(2-fluorophenyl)-4-pyridin-3-ylsulfonylthiophen-2-yl]methyl]-N-methylcarbamate?
tert-butyl N-[[5-(2-fluorophenyl)-4-pyridin-3-ylsulfonylthiophen-2-yl]methyl]-N-methylcarbamate has a molecular weight of 462.57 g/mol, XLogP of 5.15, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[5-(2-fluorophenyl)-4-pyridin-3-ylsulfonylthiophen-2-yl]methyl]-N-methylcarbamate is sourced from PubChem (CID 68730943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).