N-[[(3R,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]methyl]pyridine-3-sulfonamide

C23H22Cl3N3O2S — CID 46229864

IUPACN-[[(3R,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]methyl]pyridine-3-sulfonamide
SMILESO=S(=O)(NC[C@@H]1CC[C@@H](c2ccc(Cl)cc2Cl)N(c2ccc(Cl)cc2)C1)c1cccnc1
InChIInChI=1S/C23H22Cl3N3O2S/c24-17-4-7-19(8-5-17)29-15-16(13-28-32(30,31)20-2-1-11-27-14-20)3-10-23(29)21-9-6-18(25)12-22(21)26/h1-2,4-9,11-12,14,16,23,28H,3,10,13,15H2/t16-,23-/m0/s1
InChIKeyCKDWQTGNXHIMNQ-HJPURHCSSA-N
MW510.87 g/mol
LogP5.98
Rot. Bonds6

About N-[[(3R,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]methyl]pyridine-3-sulfonamide

N-[[(3R,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]methyl]pyridine-3-sulfonamide (PubChem CID 46229864) has the molecular formula C23H22Cl3N3O2S and a molecular weight of 510.87 g/mol. Its IUPAC name is N-[[(3R,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]methyl]pyridine-3-sulfonamide.

Molecular Properties

Compound NameN-[[(3R,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]methyl]pyridine-3-sulfonamide
PubChem CID46229864
Molecular FormulaC23H22Cl3N3O2S
Molecular Weight510.87 g/mol
Exact Mass509.05
IUPAC NameN-[[(3R,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]methyl]pyridine-3-sulfonamide
SMILESO=S(=O)(NC[C@@H]1CC[C@@H](c2ccc(Cl)cc2Cl)N(c2ccc(Cl)cc2)C1)c1cccnc1
InChIInChI=1S/C23H22Cl3N3O2S/c24-17-4-7-19(8-5-17)29-15-16(13-28-32(30,31)20-2-1-11-27-14-20)3-10-23(29)21-9-6-18(25)12-22(21)26/h1-2,4-9,11-12,14,16,23,28H,3,10,13,15H2/t16-,23-/m0/s1
InChIKeyCKDWQTGNXHIMNQ-HJPURHCSSA-N
XLogP5.98
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.87
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[(3R,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]methyl]pyridine-3-sulfonamide?
The IUPAC name of N-[[(3R,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]methyl]pyridine-3-sulfonamide (CID 46229864) is N-[[(3R,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]methyl]pyridine-3-sulfonamide.
What is the SMILES notation for N-[[(3R,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]methyl]pyridine-3-sulfonamide?
The canonical SMILES for N-[[(3R,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]methyl]pyridine-3-sulfonamide is O=S(=O)(NC[C@@H]1CC[C@@H](c2ccc(Cl)cc2Cl)N(c2ccc(Cl)cc2)C1)c1cccnc1.
What is the InChIKey of N-[[(3R,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]methyl]pyridine-3-sulfonamide?
The InChIKey is CKDWQTGNXHIMNQ-HJPURHCSSA-N. The full InChI is InChI=1S/C23H22Cl3N3O2S/c24-17-4-7-19(8-5-17)29-15-16(13-28-32(30,31)20-2-1-11-27-14-20)3-10-23(29)21-9-6-18(25)12-22(21)26/h1-2,4-9,11-12,14,16,23,28H,3,10,13,15H2/t16-,23-/m0/s1.
What are the key properties of N-[[(3R,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]methyl]pyridine-3-sulfonamide?
N-[[(3R,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]methyl]pyridine-3-sulfonamide has a molecular weight of 510.87 g/mol, XLogP of 5.98, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3R,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]methyl]pyridine-3-sulfonamide is sourced from PubChem (CID 46229864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).