methyl 3-[2-[(1S)-6-(3-methylphenyl)sulfonyl-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl]pyridine-4-carboxylate

C26H27NO4S — CID 160959821

IUPACmethyl 3-[2-[(1S)-6-(3-methylphenyl)sulfonyl-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl]pyridine-4-carboxylate
SMILESCOC(=O)c1ccncc1CC[C@@H]1CCCc2cc(S(=O)(=O)c3cccc(C)c3)ccc21
InChIInChI=1S/C26H27NO4S/c1-18-5-3-8-22(15-18)32(29,30)23-11-12-24-19(6-4-7-20(24)16-23)9-10-21-17-27-14-13-25(21)26(28)31-2/h3,5,8,11-17,19H,4,6-7,9-10H2,1-2H3/t19-/m0/s1
InChIKeyUQIDCRYUUPBZSE-IBGZPJMESA-N
MW449.57 g/mol
LogP5.06
Rot. Bonds6

About methyl 3-[2-[(1S)-6-(3-methylphenyl)sulfonyl-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl]pyridine-4-carboxylate

methyl 3-[2-[(1S)-6-(3-methylphenyl)sulfonyl-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl]pyridine-4-carboxylate (PubChem CID 160959821) has the molecular formula C26H27NO4S and a molecular weight of 449.57 g/mol. Its IUPAC name is methyl 3-[2-[(1S)-6-(3-methylphenyl)sulfonyl-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl]pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-[2-[(1S)-6-(3-methylphenyl)sulfonyl-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl]pyridine-4-carboxylate
PubChem CID160959821
Molecular FormulaC26H27NO4S
Molecular Weight449.57 g/mol
Exact Mass449.17
IUPAC Namemethyl 3-[2-[(1S)-6-(3-methylphenyl)sulfonyl-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl]pyridine-4-carboxylate
SMILESCOC(=O)c1ccncc1CC[C@@H]1CCCc2cc(S(=O)(=O)c3cccc(C)c3)ccc21
InChIInChI=1S/C26H27NO4S/c1-18-5-3-8-22(15-18)32(29,30)23-11-12-24-19(6-4-7-20(24)16-23)9-10-21-17-27-14-13-25(21)26(28)31-2/h3,5,8,11-17,19H,4,6-7,9-10H2,1-2H3/t19-/m0/s1
InChIKeyUQIDCRYUUPBZSE-IBGZPJMESA-N
XLogP5.06
TPSA73.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.57
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[(1S)-6-(3-methylphenyl)sulfonyl-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl]pyridine-4-carboxylate?
The IUPAC name of methyl 3-[2-[(1S)-6-(3-methylphenyl)sulfonyl-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl]pyridine-4-carboxylate (CID 160959821) is methyl 3-[2-[(1S)-6-(3-methylphenyl)sulfonyl-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl]pyridine-4-carboxylate.
What is the SMILES notation for methyl 3-[2-[(1S)-6-(3-methylphenyl)sulfonyl-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl]pyridine-4-carboxylate?
The canonical SMILES for methyl 3-[2-[(1S)-6-(3-methylphenyl)sulfonyl-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl]pyridine-4-carboxylate is COC(=O)c1ccncc1CC[C@@H]1CCCc2cc(S(=O)(=O)c3cccc(C)c3)ccc21.
What is the InChIKey of methyl 3-[2-[(1S)-6-(3-methylphenyl)sulfonyl-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl]pyridine-4-carboxylate?
The InChIKey is UQIDCRYUUPBZSE-IBGZPJMESA-N. The full InChI is InChI=1S/C26H27NO4S/c1-18-5-3-8-22(15-18)32(29,30)23-11-12-24-19(6-4-7-20(24)16-23)9-10-21-17-27-14-13-25(21)26(28)31-2/h3,5,8,11-17,19H,4,6-7,9-10H2,1-2H3/t19-/m0/s1.
What are the key properties of methyl 3-[2-[(1S)-6-(3-methylphenyl)sulfonyl-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl]pyridine-4-carboxylate?
methyl 3-[2-[(1S)-6-(3-methylphenyl)sulfonyl-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl]pyridine-4-carboxylate has a molecular weight of 449.57 g/mol, XLogP of 5.06, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[(1S)-6-(3-methylphenyl)sulfonyl-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl]pyridine-4-carboxylate is sourced from PubChem (CID 160959821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).