[(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-(3-fluorophenyl)piperidin-2-yl]methyl 4-piperidin-1-ylpiperidine-1-carboxylate

C29H37ClFN3O4S — CID 10239951

IUPAC[(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-(3-fluorophenyl)piperidin-2-yl]methyl 4-piperidin-1-ylpiperidine-1-carboxylate
SMILESO=C(OC[C@H]1CCC[C@@H](c2cccc(F)c2)N1S(=O)(=O)c1ccc(Cl)cc1)N1CCC(N2CCCCC2)CC1
InChIInChI=1S/C29H37ClFN3O4S/c30-23-10-12-27(13-11-23)39(36,37)34-26(8-5-9-28(34)22-6-4-7-24(31)20-22)21-38-29(35)33-18-14-25(15-19-33)32-16-2-1-3-17-32/h4,6-7,10-13,20,25-26,28H,1-3,5,8-9,14-19,21H2/t26-,28+/m1/s1
InChIKeySAJYZUZYZMJMOG-IAPPQJPRSA-N
MW578.15 g/mol
LogP5.85
Rot. Bonds6

About [(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-(3-fluorophenyl)piperidin-2-yl]methyl 4-piperidin-1-ylpiperidine-1-carboxylate

[(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-(3-fluorophenyl)piperidin-2-yl]methyl 4-piperidin-1-ylpiperidine-1-carboxylate (PubChem CID 10239951) has the molecular formula C29H37ClFN3O4S and a molecular weight of 578.15 g/mol. Its IUPAC name is [(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-(3-fluorophenyl)piperidin-2-yl]methyl 4-piperidin-1-ylpiperidine-1-carboxylate.

Molecular Properties

Compound Name[(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-(3-fluorophenyl)piperidin-2-yl]methyl 4-piperidin-1-ylpiperidine-1-carboxylate
PubChem CID10239951
Molecular FormulaC29H37ClFN3O4S
Molecular Weight578.15 g/mol
Exact Mass577.22
IUPAC Name[(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-(3-fluorophenyl)piperidin-2-yl]methyl 4-piperidin-1-ylpiperidine-1-carboxylate
SMILESO=C(OC[C@H]1CCC[C@@H](c2cccc(F)c2)N1S(=O)(=O)c1ccc(Cl)cc1)N1CCC(N2CCCCC2)CC1
InChIInChI=1S/C29H37ClFN3O4S/c30-23-10-12-27(13-11-23)39(36,37)34-26(8-5-9-28(34)22-6-4-7-24(31)20-22)21-38-29(35)33-18-14-25(15-19-33)32-16-2-1-3-17-32/h4,6-7,10-13,20,25-26,28H,1-3,5,8-9,14-19,21H2/t26-,28+/m1/s1
InChIKeySAJYZUZYZMJMOG-IAPPQJPRSA-N
XLogP5.85
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.15
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-(3-fluorophenyl)piperidin-2-yl]methyl 4-piperidin-1-ylpiperidine-1-carboxylate?
The IUPAC name of [(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-(3-fluorophenyl)piperidin-2-yl]methyl 4-piperidin-1-ylpiperidine-1-carboxylate (CID 10239951) is [(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-(3-fluorophenyl)piperidin-2-yl]methyl 4-piperidin-1-ylpiperidine-1-carboxylate.
What is the SMILES notation for [(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-(3-fluorophenyl)piperidin-2-yl]methyl 4-piperidin-1-ylpiperidine-1-carboxylate?
The canonical SMILES for [(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-(3-fluorophenyl)piperidin-2-yl]methyl 4-piperidin-1-ylpiperidine-1-carboxylate is O=C(OC[C@H]1CCC[C@@H](c2cccc(F)c2)N1S(=O)(=O)c1ccc(Cl)cc1)N1CCC(N2CCCCC2)CC1.
What is the InChIKey of [(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-(3-fluorophenyl)piperidin-2-yl]methyl 4-piperidin-1-ylpiperidine-1-carboxylate?
The InChIKey is SAJYZUZYZMJMOG-IAPPQJPRSA-N. The full InChI is InChI=1S/C29H37ClFN3O4S/c30-23-10-12-27(13-11-23)39(36,37)34-26(8-5-9-28(34)22-6-4-7-24(31)20-22)21-38-29(35)33-18-14-25(15-19-33)32-16-2-1-3-17-32/h4,6-7,10-13,20,25-26,28H,1-3,5,8-9,14-19,21H2/t26-,28+/m1/s1.
What are the key properties of [(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-(3-fluorophenyl)piperidin-2-yl]methyl 4-piperidin-1-ylpiperidine-1-carboxylate?
[(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-(3-fluorophenyl)piperidin-2-yl]methyl 4-piperidin-1-ylpiperidine-1-carboxylate has a molecular weight of 578.15 g/mol, XLogP of 5.85, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-(3-fluorophenyl)piperidin-2-yl]methyl 4-piperidin-1-ylpiperidine-1-carboxylate is sourced from PubChem (CID 10239951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).