ethyl (3S)-1-[4-[4-[(3S)-3-ethoxycarbonylpiperidin-1-yl]sulfonylphenyl]phenyl]sulfonylpiperidine-3-carboxylate

C28H36N2O8S2 — CID 98207041

IUPACethyl (3S)-1-[4-[4-[(3S)-3-ethoxycarbonylpiperidin-1-yl]sulfonylphenyl]phenyl]sulfonylpiperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(-c3ccc(S(=O)(=O)N4CCC[C@H](C(=O)OCC)C4)cc3)cc2)C1
InChIInChI=1S/C28H36N2O8S2/c1-3-37-27(31)23-7-5-17-29(19-23)39(33,34)25-13-9-21(10-14-25)22-11-15-26(16-12-22)40(35,36)30-18-6-8-24(20-30)28(32)38-4-2/h9-16,23-24H,3-8,17-20H2,1-2H3/t23-,24-/m0/s1
InChIKeyVVQQHSXLBZZYIC-ZEQRLZLVSA-N
MW592.74 g/mol
LogP3.28
Rot. Bonds9

About ethyl (3S)-1-[4-[4-[(3S)-3-ethoxycarbonylpiperidin-1-yl]sulfonylphenyl]phenyl]sulfonylpiperidine-3-carboxylate

ethyl (3S)-1-[4-[4-[(3S)-3-ethoxycarbonylpiperidin-1-yl]sulfonylphenyl]phenyl]sulfonylpiperidine-3-carboxylate (PubChem CID 98207041) has the molecular formula C28H36N2O8S2 and a molecular weight of 592.74 g/mol. Its IUPAC name is ethyl (3S)-1-[4-[4-[(3S)-3-ethoxycarbonylpiperidin-1-yl]sulfonylphenyl]phenyl]sulfonylpiperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-1-[4-[4-[(3S)-3-ethoxycarbonylpiperidin-1-yl]sulfonylphenyl]phenyl]sulfonylpiperidine-3-carboxylate
PubChem CID98207041
Molecular FormulaC28H36N2O8S2
Molecular Weight592.74 g/mol
Exact Mass592.19
IUPAC Nameethyl (3S)-1-[4-[4-[(3S)-3-ethoxycarbonylpiperidin-1-yl]sulfonylphenyl]phenyl]sulfonylpiperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(-c3ccc(S(=O)(=O)N4CCC[C@H](C(=O)OCC)C4)cc3)cc2)C1
InChIInChI=1S/C28H36N2O8S2/c1-3-37-27(31)23-7-5-17-29(19-23)39(33,34)25-13-9-21(10-14-25)22-11-15-26(16-12-22)40(35,36)30-18-6-8-24(20-30)28(32)38-4-2/h9-16,23-24H,3-8,17-20H2,1-2H3/t23-,24-/m0/s1
InChIKeyVVQQHSXLBZZYIC-ZEQRLZLVSA-N
XLogP3.28
TPSA127.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.74
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl (3R)-1-[4-(4-methylsulfonylphenyl)phenyl]sulfonylpiperidine-3-carboxylate
CID 170561359
ethyl (3R)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylate
CID 884372
ethyl (3S)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylate
CID 884371
ethyl (3R)-1-(4-sulfamoylphenyl)sulfonylpiperidine-3-carboxylate
CID 2198274
ethyl (3R)-1-(4-bromophenyl)sulfonylpiperidine-3-carboxylate
CID 1345678
ethyl (3S)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxylate
CID 2205762
ethyl (3R)-1-[4-(diethylsulfamoyl)phenyl]sulfonylpiperidine-3-carboxylate
CID 1174585
ethyl (3R)-1-[4-(methylcarbamoyl)phenyl]sulfonylpiperidine-3-carboxylate
CID 27299704
ethyl 1-[4-(2-methyl-1,3-oxazol-4-yl)phenyl]sulfonylpiperidine-3-carboxylate
CID 22583126
ethyl 1-[4-(azepan-1-ylsulfonyl)phenyl]sulfonylpiperidine-4-carboxylate
CID 1167102
ethyl (3S)-1-(3-fluorophenyl)sulfonylpiperidine-3-carboxylate
CID 81307363
ethyl 1-[(3S)-1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]piperidine-4-carboxylate
CID 126234271

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-[4-[4-[(3S)-3-ethoxycarbonylpiperidin-1-yl]sulfonylphenyl]phenyl]sulfonylpiperidine-3-carboxylate?
The IUPAC name of ethyl (3S)-1-[4-[4-[(3S)-3-ethoxycarbonylpiperidin-1-yl]sulfonylphenyl]phenyl]sulfonylpiperidine-3-carboxylate (CID 98207041) is ethyl (3S)-1-[4-[4-[(3S)-3-ethoxycarbonylpiperidin-1-yl]sulfonylphenyl]phenyl]sulfonylpiperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-1-[4-[4-[(3S)-3-ethoxycarbonylpiperidin-1-yl]sulfonylphenyl]phenyl]sulfonylpiperidine-3-carboxylate?
The canonical SMILES for ethyl (3S)-1-[4-[4-[(3S)-3-ethoxycarbonylpiperidin-1-yl]sulfonylphenyl]phenyl]sulfonylpiperidine-3-carboxylate is CCOC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(-c3ccc(S(=O)(=O)N4CCC[C@H](C(=O)OCC)C4)cc3)cc2)C1.
What is the InChIKey of ethyl (3S)-1-[4-[4-[(3S)-3-ethoxycarbonylpiperidin-1-yl]sulfonylphenyl]phenyl]sulfonylpiperidine-3-carboxylate?
The InChIKey is VVQQHSXLBZZYIC-ZEQRLZLVSA-N. The full InChI is InChI=1S/C28H36N2O8S2/c1-3-37-27(31)23-7-5-17-29(19-23)39(33,34)25-13-9-21(10-14-25)22-11-15-26(16-12-22)40(35,36)30-18-6-8-24(20-30)28(32)38-4-2/h9-16,23-24H,3-8,17-20H2,1-2H3/t23-,24-/m0/s1.
What are the key properties of ethyl (3S)-1-[4-[4-[(3S)-3-ethoxycarbonylpiperidin-1-yl]sulfonylphenyl]phenyl]sulfonylpiperidine-3-carboxylate?
ethyl (3S)-1-[4-[4-[(3S)-3-ethoxycarbonylpiperidin-1-yl]sulfonylphenyl]phenyl]sulfonylpiperidine-3-carboxylate has a molecular weight of 592.74 g/mol, XLogP of 3.28, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-1-[4-[4-[(3S)-3-ethoxycarbonylpiperidin-1-yl]sulfonylphenyl]phenyl]sulfonylpiperidine-3-carboxylate is sourced from PubChem (CID 98207041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).