N-[2-[(3S,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]ethyl]-4-cyanobenzenesulfonamide

C26H24Cl3N3O2S — CID 46229897

IUPACN-[2-[(3S,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]ethyl]-4-cyanobenzenesulfonamide
SMILESN#Cc1ccc(S(=O)(=O)NCC[C@@H]2CC[C@@H](c3ccc(Cl)cc3Cl)N(c3ccc(Cl)cc3)C2)cc1
InChIInChI=1S/C26H24Cl3N3O2S/c27-20-4-7-22(8-5-20)32-17-19(3-12-26(32)24-11-6-21(28)15-25(24)29)13-14-31-35(33,34)23-9-1-18(16-30)2-10-23/h1-2,4-11,15,19,26,31H,3,12-14,17H2/t19-,26-/m0/s1
InChIKeyWFWBXXSAZDINNP-SIBVEZHUSA-N
MW548.92 g/mol
LogP6.84
Rot. Bonds7

About N-[2-[(3S,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]ethyl]-4-cyanobenzenesulfonamide

N-[2-[(3S,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]ethyl]-4-cyanobenzenesulfonamide (PubChem CID 46229897) has the molecular formula C26H24Cl3N3O2S and a molecular weight of 548.92 g/mol. Its IUPAC name is N-[2-[(3S,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]ethyl]-4-cyanobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[(3S,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]ethyl]-4-cyanobenzenesulfonamide
PubChem CID46229897
Molecular FormulaC26H24Cl3N3O2S
Molecular Weight548.92 g/mol
Exact Mass547.07
IUPAC NameN-[2-[(3S,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]ethyl]-4-cyanobenzenesulfonamide
SMILESN#Cc1ccc(S(=O)(=O)NCC[C@@H]2CC[C@@H](c3ccc(Cl)cc3Cl)N(c3ccc(Cl)cc3)C2)cc1
InChIInChI=1S/C26H24Cl3N3O2S/c27-20-4-7-22(8-5-20)32-17-19(3-12-26(32)24-11-6-21(28)15-25(24)29)13-14-31-35(33,34)23-9-1-18(16-30)2-10-23/h1-2,4-11,15,19,26,31H,3,12-14,17H2/t19-,26-/m0/s1
InChIKeyWFWBXXSAZDINNP-SIBVEZHUSA-N
XLogP6.84
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.92
LogP ≤ 56.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(3S,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]ethyl]-4-cyanobenzenesulfonamide?
The IUPAC name of N-[2-[(3S,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]ethyl]-4-cyanobenzenesulfonamide (CID 46229897) is N-[2-[(3S,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]ethyl]-4-cyanobenzenesulfonamide.
What is the SMILES notation for N-[2-[(3S,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]ethyl]-4-cyanobenzenesulfonamide?
The canonical SMILES for N-[2-[(3S,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]ethyl]-4-cyanobenzenesulfonamide is N#Cc1ccc(S(=O)(=O)NCC[C@@H]2CC[C@@H](c3ccc(Cl)cc3Cl)N(c3ccc(Cl)cc3)C2)cc1.
What is the InChIKey of N-[2-[(3S,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]ethyl]-4-cyanobenzenesulfonamide?
The InChIKey is WFWBXXSAZDINNP-SIBVEZHUSA-N. The full InChI is InChI=1S/C26H24Cl3N3O2S/c27-20-4-7-22(8-5-20)32-17-19(3-12-26(32)24-11-6-21(28)15-25(24)29)13-14-31-35(33,34)23-9-1-18(16-30)2-10-23/h1-2,4-11,15,19,26,31H,3,12-14,17H2/t19-,26-/m0/s1.
What are the key properties of N-[2-[(3S,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]ethyl]-4-cyanobenzenesulfonamide?
N-[2-[(3S,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]ethyl]-4-cyanobenzenesulfonamide has a molecular weight of 548.92 g/mol, XLogP of 6.84, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3S,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]ethyl]-4-cyanobenzenesulfonamide is sourced from PubChem (CID 46229897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).