tert-butyl N-[5-(2-methylsulfonylphenyl)-2-pyridinyl]carbamate

C17H20N2O4S — CID 18549242

IUPACtert-butyl N-[5-(2-methylsulfonylphenyl)-2-pyridinyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(-c2ccccc2S(C)(=O)=O)cn1
InChIInChI=1S/C17H20N2O4S/c1-17(2,3)23-16(20)19-15-10-9-12(11-18-15)13-7-5-6-8-14(13)24(4,21)22/h5-11H,1-4H3,(H,18,19,20)
InChIKeyVDOHGNUGROYDCF-UHFFFAOYSA-N
MW348.42 g/mol
LogP3.50
Rot. Bonds3

About tert-butyl N-[5-(2-methylsulfonylphenyl)-2-pyridinyl]carbamate

tert-butyl N-[5-(2-methylsulfonylphenyl)-2-pyridinyl]carbamate (PubChem CID 18549242) has the molecular formula C17H20N2O4S and a molecular weight of 348.42 g/mol. Its IUPAC name is tert-butyl N-[5-(2-methylsulfonylphenyl)-2-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-(2-methylsulfonylphenyl)-2-pyridinyl]carbamate
PubChem CID18549242
Molecular FormulaC17H20N2O4S
Molecular Weight348.42 g/mol
Exact Mass348.11
IUPAC Nametert-butyl N-[5-(2-methylsulfonylphenyl)-2-pyridinyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(-c2ccccc2S(C)(=O)=O)cn1
InChIInChI=1S/C17H20N2O4S/c1-17(2,3)23-16(20)19-15-10-9-12(11-18-15)13-7-5-6-8-14(13)24(4,21)22/h5-11H,1-4H3,(H,18,19,20)
InChIKeyVDOHGNUGROYDCF-UHFFFAOYSA-N
XLogP3.50
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-(2-methylsulfonylphenyl)-2-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-[5-(2-methylsulfonylphenyl)-2-pyridinyl]carbamate (CID 18549242) is tert-butyl N-[5-(2-methylsulfonylphenyl)-2-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-(2-methylsulfonylphenyl)-2-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-[5-(2-methylsulfonylphenyl)-2-pyridinyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(-c2ccccc2S(C)(=O)=O)cn1.
What is the InChIKey of tert-butyl N-[5-(2-methylsulfonylphenyl)-2-pyridinyl]carbamate?
The InChIKey is VDOHGNUGROYDCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O4S/c1-17(2,3)23-16(20)19-15-10-9-12(11-18-15)13-7-5-6-8-14(13)24(4,21)22/h5-11H,1-4H3,(H,18,19,20).
What are the key properties of tert-butyl N-[5-(2-methylsulfonylphenyl)-2-pyridinyl]carbamate?
tert-butyl N-[5-(2-methylsulfonylphenyl)-2-pyridinyl]carbamate has a molecular weight of 348.42 g/mol, XLogP of 3.50, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-(2-methylsulfonylphenyl)-2-pyridinyl]carbamate is sourced from PubChem (CID 18549242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).