[1-(4-chlorophenyl)sulfonyl-7-fluoro-3,4-dihydro-2H-quinolin-2-yl]methyl 4-piperidin-1-ylpiperidine-1-carboxylate

C27H33ClFN3O4S — CID 10120043

IUPAC[1-(4-chlorophenyl)sulfonyl-7-fluoro-3,4-dihydro-2H-quinolin-2-yl]methyl 4-piperidin-1-ylpiperidine-1-carboxylate
SMILESO=C(OCC1CCc2ccc(F)cc2N1S(=O)(=O)c1ccc(Cl)cc1)N1CCC(N2CCCCC2)CC1
InChIInChI=1S/C27H33ClFN3O4S/c28-21-6-10-25(11-7-21)37(34,35)32-24(9-5-20-4-8-22(29)18-26(20)32)19-36-27(33)31-16-12-23(13-17-31)30-14-2-1-3-15-30/h4,6-8,10-11,18,23-24H,1-3,5,9,12-17,19H2
InChIKeyPHVSXWGGJQKCLX-UHFFFAOYSA-N
MW550.10 g/mol
LogP5.08
Rot. Bonds5

About [1-(4-chlorophenyl)sulfonyl-7-fluoro-3,4-dihydro-2H-quinolin-2-yl]methyl 4-piperidin-1-ylpiperidine-1-carboxylate

[1-(4-chlorophenyl)sulfonyl-7-fluoro-3,4-dihydro-2H-quinolin-2-yl]methyl 4-piperidin-1-ylpiperidine-1-carboxylate (PubChem CID 10120043) has the molecular formula C27H33ClFN3O4S and a molecular weight of 550.10 g/mol. Its IUPAC name is [1-(4-chlorophenyl)sulfonyl-7-fluoro-3,4-dihydro-2H-quinolin-2-yl]methyl 4-piperidin-1-ylpiperidine-1-carboxylate.

Molecular Properties

Compound Name[1-(4-chlorophenyl)sulfonyl-7-fluoro-3,4-dihydro-2H-quinolin-2-yl]methyl 4-piperidin-1-ylpiperidine-1-carboxylate
PubChem CID10120043
Molecular FormulaC27H33ClFN3O4S
Molecular Weight550.10 g/mol
Exact Mass549.19
IUPAC Name[1-(4-chlorophenyl)sulfonyl-7-fluoro-3,4-dihydro-2H-quinolin-2-yl]methyl 4-piperidin-1-ylpiperidine-1-carboxylate
SMILESO=C(OCC1CCc2ccc(F)cc2N1S(=O)(=O)c1ccc(Cl)cc1)N1CCC(N2CCCCC2)CC1
InChIInChI=1S/C27H33ClFN3O4S/c28-21-6-10-25(11-7-21)37(34,35)32-24(9-5-20-4-8-22(29)18-26(20)32)19-36-27(33)31-16-12-23(13-17-31)30-14-2-1-3-15-30/h4,6-8,10-11,18,23-24H,1-3,5,9,12-17,19H2
InChIKeyPHVSXWGGJQKCLX-UHFFFAOYSA-N
XLogP5.08
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.10
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [1-(4-chlorophenyl)sulfonyl-7-fluoro-3,4-dihydro-2H-quinolin-2-yl]methyl 4-piperidin-1-ylpiperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [1-(4-chlorophenyl)sulfonyl-7-fluoro-3,4-dihydro-2H-quinolin-2-yl]methyl 4-piperidin-1-ylpiperidine-1-carboxylate?
The IUPAC name of [1-(4-chlorophenyl)sulfonyl-7-fluoro-3,4-dihydro-2H-quinolin-2-yl]methyl 4-piperidin-1-ylpiperidine-1-carboxylate (CID 10120043) is [1-(4-chlorophenyl)sulfonyl-7-fluoro-3,4-dihydro-2H-quinolin-2-yl]methyl 4-piperidin-1-ylpiperidine-1-carboxylate.
What is the SMILES notation for [1-(4-chlorophenyl)sulfonyl-7-fluoro-3,4-dihydro-2H-quinolin-2-yl]methyl 4-piperidin-1-ylpiperidine-1-carboxylate?
The canonical SMILES for [1-(4-chlorophenyl)sulfonyl-7-fluoro-3,4-dihydro-2H-quinolin-2-yl]methyl 4-piperidin-1-ylpiperidine-1-carboxylate is O=C(OCC1CCc2ccc(F)cc2N1S(=O)(=O)c1ccc(Cl)cc1)N1CCC(N2CCCCC2)CC1.
What is the InChIKey of [1-(4-chlorophenyl)sulfonyl-7-fluoro-3,4-dihydro-2H-quinolin-2-yl]methyl 4-piperidin-1-ylpiperidine-1-carboxylate?
The InChIKey is PHVSXWGGJQKCLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33ClFN3O4S/c28-21-6-10-25(11-7-21)37(34,35)32-24(9-5-20-4-8-22(29)18-26(20)32)19-36-27(33)31-16-12-23(13-17-31)30-14-2-1-3-15-30/h4,6-8,10-11,18,23-24H,1-3,5,9,12-17,19H2.
What are the key properties of [1-(4-chlorophenyl)sulfonyl-7-fluoro-3,4-dihydro-2H-quinolin-2-yl]methyl 4-piperidin-1-ylpiperidine-1-carboxylate?
[1-(4-chlorophenyl)sulfonyl-7-fluoro-3,4-dihydro-2H-quinolin-2-yl]methyl 4-piperidin-1-ylpiperidine-1-carboxylate has a molecular weight of 550.10 g/mol, XLogP of 5.08, 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-7-fluoro-3,4-dihydro-2H-quinolin-2-yl]methyl 4-piperidin-1-ylpiperidine-1-carboxylate is sourced from PubChem (CID 10120043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).