tert-butyl 4-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-1-carboxylate

C17H23NO4S — CID 42643314

IUPACtert-butyl 4-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCc1ccc(S(=O)(=O)C2=CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C17H23NO4S/c1-13-5-7-14(8-6-13)23(20,21)15-9-11-18(12-10-15)16(19)22-17(2,3)4/h5-9H,10-12H2,1-4H3
InChIKeyKEQQBIULFMQMBX-UHFFFAOYSA-N
MW337.44 g/mol
LogP3.29
Rot. Bonds2

About tert-butyl 4-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 42643314) has the molecular formula C17H23NO4S and a molecular weight of 337.44 g/mol. Its IUPAC name is tert-butyl 4-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID42643314
Molecular FormulaC17H23NO4S
Molecular Weight337.44 g/mol
Exact Mass337.13
IUPAC Nametert-butyl 4-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCc1ccc(S(=O)(=O)C2=CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C17H23NO4S/c1-13-5-7-14(8-6-13)23(20,21)15-9-11-18(12-10-15)16(19)22-17(2,3)4/h5-9H,10-12H2,1-4H3
InChIKeyKEQQBIULFMQMBX-UHFFFAOYSA-N
XLogP3.29
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.44
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-1-carboxylate (CID 42643314) is tert-butyl 4-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-1-carboxylate is Cc1ccc(S(=O)(=O)C2=CCN(C(=O)OC(C)(C)C)CC2)cc1.
What is the InChIKey of tert-butyl 4-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is KEQQBIULFMQMBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO4S/c1-13-5-7-14(8-6-13)23(20,21)15-9-11-18(12-10-15)16(19)22-17(2,3)4/h5-9H,10-12H2,1-4H3.
What are the key properties of tert-butyl 4-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 337.44 g/mol, XLogP of 3.29, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 42643314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).