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

C21H22FN3O4S2 — CID 68730313

IUPACtert-butyl N-[[4-(2-fluoro-3-pyridinyl)-5-pyridin-4-ylsulfonylthiophen-2-yl]methyl]-N-methylcarbamate
SMILESCN(Cc1cc(-c2cccnc2F)c(S(=O)(=O)c2ccncc2)s1)C(=O)OC(C)(C)C
InChIInChI=1S/C21H22FN3O4S2/c1-21(2,3)29-20(26)25(4)13-14-12-17(16-6-5-9-24-18(16)22)19(30-14)31(27,28)15-7-10-23-11-8-15/h5-12H,13H2,1-4H3
InChIKeyUWMFRSGIZMMTEA-UHFFFAOYSA-N
MW463.56 g/mol
LogP4.54
Rot. Bonds5

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

tert-butyl N-[[4-(2-fluoro-3-pyridinyl)-5-pyridin-4-ylsulfonylthiophen-2-yl]methyl]-N-methylcarbamate (PubChem CID 68730313) has the molecular formula C21H22FN3O4S2 and a molecular weight of 463.56 g/mol. Its IUPAC name is tert-butyl N-[[4-(2-fluoro-3-pyridinyl)-5-pyridin-4-ylsulfonylthiophen-2-yl]methyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-(2-fluoro-3-pyridinyl)-5-pyridin-4-ylsulfonylthiophen-2-yl]methyl]-N-methylcarbamate
PubChem CID68730313
Molecular FormulaC21H22FN3O4S2
Molecular Weight463.56 g/mol
Exact Mass463.10
IUPAC Nametert-butyl N-[[4-(2-fluoro-3-pyridinyl)-5-pyridin-4-ylsulfonylthiophen-2-yl]methyl]-N-methylcarbamate
SMILESCN(Cc1cc(-c2cccnc2F)c(S(=O)(=O)c2ccncc2)s1)C(=O)OC(C)(C)C
InChIInChI=1S/C21H22FN3O4S2/c1-21(2,3)29-20(26)25(4)13-14-12-17(16-6-5-9-24-18(16)22)19(30-14)31(27,28)15-7-10-23-11-8-15/h5-12H,13H2,1-4H3
InChIKeyUWMFRSGIZMMTEA-UHFFFAOYSA-N
XLogP4.54
TPSA89.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.56
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

butyl N-[3-[3-[[acetyl(pyridin-3-ylmethyl)amino]methyl]phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate
CID 68946437
butyl N-[3-[4-[[acetyl(pyridin-3-ylmethyl)amino]methyl]phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate
CID 11410359
1-[4-(2-fluoro-3-pyridinyl)-5-pyridin-3-ylsulfonylthiophen-2-yl]-N-methylmethanamine
CID 25234872
1-[5-(2-fluoro-3-pyridinyl)-4-pyridin-3-ylsulfonylthiophen-2-yl]-N-methylmethanamine
CID 25234873
tert-Butyl {{1-[(4-fluorophenyl)sulfonyl]-5-(3-thienyl)-1H-pyrrol-3-yl}methyl}methylcarbamate
CID 66925212
tert-butyl {[5-(2-fluoropyridin-3-yl)-1-(pyridin-3-ylsulfonyl)-1H-pyrrol-3-yl]methyl}methylcarbamate
CID 66974416
tert-butyl ({5-(2-fluoropyridin-3-yl)-1-[(6-methylpyridin-3-yl)sulfonyl]-1H-pyrrol-3-yl}methyl)methylcarbamate
CID 66974551
tert-butyl {[5-(3-fluoropyridin-4-yl)-1-(pyridin-3-ylsulfonyl)-1H-pyrrol-3-yl]methyl}methylcarbamate
CID 66974615
Tert-butyl 4-[2-[(3,4-difluorophenyl)methylsulfonyl]thieno[3,2-c]pyridin-4-yl]piperazine-1-carboxylate
CID 67156908
tert-Butyl ({4-fluoro-5-(2-fluoropyridin-3-yl)-1-[(4-methylpyridin-3-yl)sulfonyl]-1H-pyrrol-3-yl}methyl)methylcarbamate
CID 67176706
tert-Butyl ({4-fluoro-5-(2-fluoropyridin-3-yl)-1-[(5-fluoropyridin-3-yl)sulfonyl]-1H-pyrrol-3-yl}methyl)methylcarbamate
CID 67177270
tert-Butyl ({4-fluoro-5-(2-fluoropyridin-3-yl)-1-[(5-methylpyridin-3-yl)sulfonyl]-1H-pyrrol-3-yl}methyl)methylcarbamate
CID 67177485

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-(2-fluoro-3-pyridinyl)-5-pyridin-4-ylsulfonylthiophen-2-yl]methyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[[4-(2-fluoro-3-pyridinyl)-5-pyridin-4-ylsulfonylthiophen-2-yl]methyl]-N-methylcarbamate (CID 68730313) is tert-butyl N-[[4-(2-fluoro-3-pyridinyl)-5-pyridin-4-ylsulfonylthiophen-2-yl]methyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[[4-(2-fluoro-3-pyridinyl)-5-pyridin-4-ylsulfonylthiophen-2-yl]methyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[[4-(2-fluoro-3-pyridinyl)-5-pyridin-4-ylsulfonylthiophen-2-yl]methyl]-N-methylcarbamate is CN(Cc1cc(-c2cccnc2F)c(S(=O)(=O)c2ccncc2)s1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[4-(2-fluoro-3-pyridinyl)-5-pyridin-4-ylsulfonylthiophen-2-yl]methyl]-N-methylcarbamate?
The InChIKey is UWMFRSGIZMMTEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O4S2/c1-21(2,3)29-20(26)25(4)13-14-12-17(16-6-5-9-24-18(16)22)19(30-14)31(27,28)15-7-10-23-11-8-15/h5-12H,13H2,1-4H3.
What are the key properties of tert-butyl N-[[4-(2-fluoro-3-pyridinyl)-5-pyridin-4-ylsulfonylthiophen-2-yl]methyl]-N-methylcarbamate?
tert-butyl N-[[4-(2-fluoro-3-pyridinyl)-5-pyridin-4-ylsulfonylthiophen-2-yl]methyl]-N-methylcarbamate has a molecular weight of 463.56 g/mol, XLogP of 4.54, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-(2-fluoro-3-pyridinyl)-5-pyridin-4-ylsulfonylthiophen-2-yl]methyl]-N-methylcarbamate is sourced from PubChem (CID 68730313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).