[1-(4-chlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-2-yl]methyl 4-piperidin-1-ylpiperidine-1-carboxylate

C27H34ClN3O4S — CID 10143259

IUPAC[1-(4-chlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-2-yl]methyl 4-piperidin-1-ylpiperidine-1-carboxylate
SMILESO=C(OCC1CCc2ccccc2N1S(=O)(=O)c1ccc(Cl)cc1)N1CCC(N2CCCCC2)CC1
InChIInChI=1S/C27H34ClN3O4S/c28-22-9-12-25(13-10-22)36(33,34)31-24(11-8-21-6-2-3-7-26(21)31)20-35-27(32)30-18-14-23(15-19-30)29-16-4-1-5-17-29/h2-3,6-7,9-10,12-13,23-24H,1,4-5,8,11,14-20H2
InChIKeyYSSDLRQAOJLLFT-UHFFFAOYSA-N
MW532.11 g/mol
LogP4.94
Rot. Bonds5

About [1-(4-chlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-2-yl]methyl 4-piperidin-1-ylpiperidine-1-carboxylate

[1-(4-chlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-2-yl]methyl 4-piperidin-1-ylpiperidine-1-carboxylate (PubChem CID 10143259) has the molecular formula C27H34ClN3O4S and a molecular weight of 532.11 g/mol. Its IUPAC name is [1-(4-chlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-2-yl]methyl 4-piperidin-1-ylpiperidine-1-carboxylate.

Molecular Properties

Compound Name[1-(4-chlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-2-yl]methyl 4-piperidin-1-ylpiperidine-1-carboxylate
PubChem CID10143259
Molecular FormulaC27H34ClN3O4S
Molecular Weight532.11 g/mol
Exact Mass531.20
IUPAC Name[1-(4-chlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-2-yl]methyl 4-piperidin-1-ylpiperidine-1-carboxylate
SMILESO=C(OCC1CCc2ccccc2N1S(=O)(=O)c1ccc(Cl)cc1)N1CCC(N2CCCCC2)CC1
InChIInChI=1S/C27H34ClN3O4S/c28-22-9-12-25(13-10-22)36(33,34)31-24(11-8-21-6-2-3-7-26(21)31)20-35-27(32)30-18-14-23(15-19-30)29-16-4-1-5-17-29/h2-3,6-7,9-10,12-13,23-24H,1,4-5,8,11,14-20H2
InChIKeyYSSDLRQAOJLLFT-UHFFFAOYSA-N
XLogP4.94
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.11
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-(4-chlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-2-yl]methyl 4-piperidin-1-ylpiperidine-1-carboxylate?
The IUPAC name of [1-(4-chlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-2-yl]methyl 4-piperidin-1-ylpiperidine-1-carboxylate (CID 10143259) is [1-(4-chlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-2-yl]methyl 4-piperidin-1-ylpiperidine-1-carboxylate.
What is the SMILES notation for [1-(4-chlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-2-yl]methyl 4-piperidin-1-ylpiperidine-1-carboxylate?
The canonical SMILES for [1-(4-chlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-2-yl]methyl 4-piperidin-1-ylpiperidine-1-carboxylate is O=C(OCC1CCc2ccccc2N1S(=O)(=O)c1ccc(Cl)cc1)N1CCC(N2CCCCC2)CC1.
What is the InChIKey of [1-(4-chlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-2-yl]methyl 4-piperidin-1-ylpiperidine-1-carboxylate?
The InChIKey is YSSDLRQAOJLLFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34ClN3O4S/c28-22-9-12-25(13-10-22)36(33,34)31-24(11-8-21-6-2-3-7-26(21)31)20-35-27(32)30-18-14-23(15-19-30)29-16-4-1-5-17-29/h2-3,6-7,9-10,12-13,23-24H,1,4-5,8,11,14-20H2.
What are the key properties of [1-(4-chlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-2-yl]methyl 4-piperidin-1-ylpiperidine-1-carboxylate?
[1-(4-chlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-2-yl]methyl 4-piperidin-1-ylpiperidine-1-carboxylate has a molecular weight of 532.11 g/mol, XLogP of 4.94, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-chlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-2-yl]methyl 4-piperidin-1-ylpiperidine-1-carboxylate is sourced from PubChem (CID 10143259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).