methyl (2R)-5-hex-1-en-2-yl-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-2-carboxylate

C20H27NO4S — CID 101053018

IUPACmethyl (2R)-5-hex-1-en-2-yl-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-2-carboxylate
SMILESC=C(CCCC)C1=CC[C@H](C(=O)OC)N(S(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C20H27NO4S/c1-5-6-7-16(3)17-10-13-19(20(22)25-4)21(14-17)26(23,24)18-11-8-15(2)9-12-18/h8-12,19H,3,5-7,13-14H2,1-2,4H3/t19-/m1/s1
InChIKeyRYTCTMAASNDPJT-LJQANCHMSA-N
MW377.51 g/mol
LogP3.60
Rot. Bonds7

About methyl (2R)-5-hex-1-en-2-yl-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-2-carboxylate

methyl (2R)-5-hex-1-en-2-yl-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-2-carboxylate (PubChem CID 101053018) has the molecular formula C20H27NO4S and a molecular weight of 377.51 g/mol. Its IUPAC name is methyl (2R)-5-hex-1-en-2-yl-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R)-5-hex-1-en-2-yl-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-2-carboxylate
PubChem CID101053018
Molecular FormulaC20H27NO4S
Molecular Weight377.51 g/mol
Exact Mass377.17
IUPAC Namemethyl (2R)-5-hex-1-en-2-yl-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-2-carboxylate
SMILESC=C(CCCC)C1=CC[C@H](C(=O)OC)N(S(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C20H27NO4S/c1-5-6-7-16(3)17-10-13-19(20(22)25-4)21(14-17)26(23,24)18-11-8-15(2)9-12-18/h8-12,19H,3,5-7,13-14H2,1-2,4H3/t19-/m1/s1
InChIKeyRYTCTMAASNDPJT-LJQANCHMSA-N
XLogP3.60
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.51
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-5-hex-1-en-2-yl-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-2-carboxylate?
The IUPAC name of methyl (2R)-5-hex-1-en-2-yl-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-2-carboxylate (CID 101053018) is methyl (2R)-5-hex-1-en-2-yl-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-2-carboxylate.
What is the SMILES notation for methyl (2R)-5-hex-1-en-2-yl-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-2-carboxylate?
The canonical SMILES for methyl (2R)-5-hex-1-en-2-yl-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-2-carboxylate is C=C(CCCC)C1=CC[C@H](C(=O)OC)N(S(=O)(=O)c2ccc(C)cc2)C1.
What is the InChIKey of methyl (2R)-5-hex-1-en-2-yl-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-2-carboxylate?
The InChIKey is RYTCTMAASNDPJT-LJQANCHMSA-N. The full InChI is InChI=1S/C20H27NO4S/c1-5-6-7-16(3)17-10-13-19(20(22)25-4)21(14-17)26(23,24)18-11-8-15(2)9-12-18/h8-12,19H,3,5-7,13-14H2,1-2,4H3/t19-/m1/s1.
What are the key properties of methyl (2R)-5-hex-1-en-2-yl-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-2-carboxylate?
methyl (2R)-5-hex-1-en-2-yl-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-2-carboxylate has a molecular weight of 377.51 g/mol, XLogP of 3.60, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-5-hex-1-en-2-yl-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-2-carboxylate is sourced from PubChem (CID 101053018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).