N-[(2S,4R)-2-(4-chlorophenyl)-1-(2,4-dichlorophenyl)piperidin-4-yl]-4-pyridin-4-yloxybenzenesulfonamide

C28H24Cl3N3O3S — CID 71175476

IUPACN-[(2S,4R)-2-(4-chlorophenyl)-1-(2,4-dichlorophenyl)piperidin-4-yl]-4-pyridin-4-yloxybenzenesulfonamide
SMILESO=S(=O)(N[C@@H]1CCN(c2ccc(Cl)cc2Cl)[C@H](c2ccc(Cl)cc2)C1)c1ccc(Oc2ccncc2)cc1
InChIInChI=1S/C28H24Cl3N3O3S/c29-20-3-1-19(2-4-20)28-18-22(13-16-34(28)27-10-5-21(30)17-26(27)31)33-38(35,36)25-8-6-23(7-9-25)37-24-11-14-32-15-12-24/h1-12,14-15,17,22,28,33H,13,16,18H2/t22-,28+/m1/s1
InChIKeyKTDVENYHXIMBQJ-DFHRPNOPSA-N
MW588.94 g/mol
LogP7.52
Rot. Bonds7

About N-[(2S,4R)-2-(4-chlorophenyl)-1-(2,4-dichlorophenyl)piperidin-4-yl]-4-pyridin-4-yloxybenzenesulfonamide

N-[(2S,4R)-2-(4-chlorophenyl)-1-(2,4-dichlorophenyl)piperidin-4-yl]-4-pyridin-4-yloxybenzenesulfonamide (PubChem CID 71175476) has the molecular formula C28H24Cl3N3O3S and a molecular weight of 588.94 g/mol. Its IUPAC name is N-[(2S,4R)-2-(4-chlorophenyl)-1-(2,4-dichlorophenyl)piperidin-4-yl]-4-pyridin-4-yloxybenzenesulfonamide.

Molecular Properties

Compound NameN-[(2S,4R)-2-(4-chlorophenyl)-1-(2,4-dichlorophenyl)piperidin-4-yl]-4-pyridin-4-yloxybenzenesulfonamide
PubChem CID71175476
Molecular FormulaC28H24Cl3N3O3S
Molecular Weight588.94 g/mol
Exact Mass587.06
IUPAC NameN-[(2S,4R)-2-(4-chlorophenyl)-1-(2,4-dichlorophenyl)piperidin-4-yl]-4-pyridin-4-yloxybenzenesulfonamide
SMILESO=S(=O)(N[C@@H]1CCN(c2ccc(Cl)cc2Cl)[C@H](c2ccc(Cl)cc2)C1)c1ccc(Oc2ccncc2)cc1
InChIInChI=1S/C28H24Cl3N3O3S/c29-20-3-1-19(2-4-20)28-18-22(13-16-34(28)27-10-5-21(30)17-26(27)31)33-38(35,36)25-8-6-23(7-9-25)37-24-11-14-32-15-12-24/h1-12,14-15,17,22,28,33H,13,16,18H2/t22-,28+/m1/s1
InChIKeyKTDVENYHXIMBQJ-DFHRPNOPSA-N
XLogP7.52
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.94
LogP ≤ 57.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,4R)-2-(4-chlorophenyl)-1-(2,4-dichlorophenyl)piperidin-4-yl]-4-pyridin-4-yloxybenzenesulfonamide?
The IUPAC name of N-[(2S,4R)-2-(4-chlorophenyl)-1-(2,4-dichlorophenyl)piperidin-4-yl]-4-pyridin-4-yloxybenzenesulfonamide (CID 71175476) is N-[(2S,4R)-2-(4-chlorophenyl)-1-(2,4-dichlorophenyl)piperidin-4-yl]-4-pyridin-4-yloxybenzenesulfonamide.
What is the SMILES notation for N-[(2S,4R)-2-(4-chlorophenyl)-1-(2,4-dichlorophenyl)piperidin-4-yl]-4-pyridin-4-yloxybenzenesulfonamide?
The canonical SMILES for N-[(2S,4R)-2-(4-chlorophenyl)-1-(2,4-dichlorophenyl)piperidin-4-yl]-4-pyridin-4-yloxybenzenesulfonamide is O=S(=O)(N[C@@H]1CCN(c2ccc(Cl)cc2Cl)[C@H](c2ccc(Cl)cc2)C1)c1ccc(Oc2ccncc2)cc1.
What is the InChIKey of N-[(2S,4R)-2-(4-chlorophenyl)-1-(2,4-dichlorophenyl)piperidin-4-yl]-4-pyridin-4-yloxybenzenesulfonamide?
The InChIKey is KTDVENYHXIMBQJ-DFHRPNOPSA-N. The full InChI is InChI=1S/C28H24Cl3N3O3S/c29-20-3-1-19(2-4-20)28-18-22(13-16-34(28)27-10-5-21(30)17-26(27)31)33-38(35,36)25-8-6-23(7-9-25)37-24-11-14-32-15-12-24/h1-12,14-15,17,22,28,33H,13,16,18H2/t22-,28+/m1/s1.
What are the key properties of N-[(2S,4R)-2-(4-chlorophenyl)-1-(2,4-dichlorophenyl)piperidin-4-yl]-4-pyridin-4-yloxybenzenesulfonamide?
N-[(2S,4R)-2-(4-chlorophenyl)-1-(2,4-dichlorophenyl)piperidin-4-yl]-4-pyridin-4-yloxybenzenesulfonamide has a molecular weight of 588.94 g/mol, XLogP of 7.52, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,4R)-2-(4-chlorophenyl)-1-(2,4-dichlorophenyl)piperidin-4-yl]-4-pyridin-4-yloxybenzenesulfonamide is sourced from PubChem (CID 71175476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).