(3S)-3-[4-[2-[4-[[4-(4-methylsulfonylphenyl)piperidin-1-yl]methyl]phenyl]ethyl]phenyl]hex-4-ynoic acid

C33H37NO4S — CID 86279175

IUPAC(3S)-3-[4-[2-[4-[[4-(4-methylsulfonylphenyl)piperidin-1-yl]methyl]phenyl]ethyl]phenyl]hex-4-ynoic acid
SMILESCC#C[C@@H](CC(=O)O)c1ccc(CCc2ccc(CN3CCC(c4ccc(S(C)(=O)=O)cc4)CC3)cc2)cc1
InChIInChI=1S/C33H37NO4S/c1-3-4-31(23-33(35)36)29-13-11-26(12-14-29)6-5-25-7-9-27(10-8-25)24-34-21-19-30(20-22-34)28-15-17-32(18-16-28)39(2,37)38/h7-18,30-31H,5-6,19-24H2,1-2H3,(H,35,36)/t31-/m0/s1
InChIKeyXBKJASHREPKGSN-HKBQPEDESA-N
MW543.73 g/mol
LogP5.84
Rot. Bonds10

About (3S)-3-[4-[2-[4-[[4-(4-methylsulfonylphenyl)piperidin-1-yl]methyl]phenyl]ethyl]phenyl]hex-4-ynoic acid

(3S)-3-[4-[2-[4-[[4-(4-methylsulfonylphenyl)piperidin-1-yl]methyl]phenyl]ethyl]phenyl]hex-4-ynoic acid (PubChem CID 86279175) has the molecular formula C33H37NO4S and a molecular weight of 543.73 g/mol. Its IUPAC name is (3S)-3-[4-[2-[4-[[4-(4-methylsulfonylphenyl)piperidin-1-yl]methyl]phenyl]ethyl]phenyl]hex-4-ynoic acid.

Molecular Properties

Compound Name(3S)-3-[4-[2-[4-[[4-(4-methylsulfonylphenyl)piperidin-1-yl]methyl]phenyl]ethyl]phenyl]hex-4-ynoic acid
PubChem CID86279175
Molecular FormulaC33H37NO4S
Molecular Weight543.73 g/mol
Exact Mass543.24
IUPAC Name(3S)-3-[4-[2-[4-[[4-(4-methylsulfonylphenyl)piperidin-1-yl]methyl]phenyl]ethyl]phenyl]hex-4-ynoic acid
SMILESCC#C[C@@H](CC(=O)O)c1ccc(CCc2ccc(CN3CCC(c4ccc(S(C)(=O)=O)cc4)CC3)cc2)cc1
InChIInChI=1S/C33H37NO4S/c1-3-4-31(23-33(35)36)29-13-11-26(12-14-29)6-5-25-7-9-27(10-8-25)24-34-21-19-30(20-22-34)28-15-17-32(18-16-28)39(2,37)38/h7-18,30-31H,5-6,19-24H2,1-2H3,(H,35,36)/t31-/m0/s1
InChIKeyXBKJASHREPKGSN-HKBQPEDESA-N
XLogP5.84
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.73
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-[2-[4-[[4-(4-methylsulfonylphenyl)piperidin-1-yl]methyl]phenyl]ethyl]phenyl]hex-4-ynoic acid?
The IUPAC name of (3S)-3-[4-[2-[4-[[4-(4-methylsulfonylphenyl)piperidin-1-yl]methyl]phenyl]ethyl]phenyl]hex-4-ynoic acid (CID 86279175) is (3S)-3-[4-[2-[4-[[4-(4-methylsulfonylphenyl)piperidin-1-yl]methyl]phenyl]ethyl]phenyl]hex-4-ynoic acid.
What is the SMILES notation for (3S)-3-[4-[2-[4-[[4-(4-methylsulfonylphenyl)piperidin-1-yl]methyl]phenyl]ethyl]phenyl]hex-4-ynoic acid?
The canonical SMILES for (3S)-3-[4-[2-[4-[[4-(4-methylsulfonylphenyl)piperidin-1-yl]methyl]phenyl]ethyl]phenyl]hex-4-ynoic acid is CC#C[C@@H](CC(=O)O)c1ccc(CCc2ccc(CN3CCC(c4ccc(S(C)(=O)=O)cc4)CC3)cc2)cc1.
What is the InChIKey of (3S)-3-[4-[2-[4-[[4-(4-methylsulfonylphenyl)piperidin-1-yl]methyl]phenyl]ethyl]phenyl]hex-4-ynoic acid?
The InChIKey is XBKJASHREPKGSN-HKBQPEDESA-N. The full InChI is InChI=1S/C33H37NO4S/c1-3-4-31(23-33(35)36)29-13-11-26(12-14-29)6-5-25-7-9-27(10-8-25)24-34-21-19-30(20-22-34)28-15-17-32(18-16-28)39(2,37)38/h7-18,30-31H,5-6,19-24H2,1-2H3,(H,35,36)/t31-/m0/s1.
What are the key properties of (3S)-3-[4-[2-[4-[[4-(4-methylsulfonylphenyl)piperidin-1-yl]methyl]phenyl]ethyl]phenyl]hex-4-ynoic acid?
(3S)-3-[4-[2-[4-[[4-(4-methylsulfonylphenyl)piperidin-1-yl]methyl]phenyl]ethyl]phenyl]hex-4-ynoic acid has a molecular weight of 543.73 g/mol, XLogP of 5.84, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-[2-[4-[[4-(4-methylsulfonylphenyl)piperidin-1-yl]methyl]phenyl]ethyl]phenyl]hex-4-ynoic acid is sourced from PubChem (CID 86279175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).