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

C27H28Cl3N3O5S2 — CID 58957012

IUPACN-[(2S,4R)-2-(4-chlorophenyl)-1-(2,4-dichlorophenyl)piperidin-4-yl]-4-morpholin-4-ylsulfonylbenzenesulfonamide
SMILESO=S(=O)(N[C@@H]1CCN(c2ccc(Cl)cc2Cl)[C@H](c2ccc(Cl)cc2)C1)c1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIInChI=1S/C27H28Cl3N3O5S2/c28-20-3-1-19(2-4-20)27-18-22(11-12-33(27)26-10-5-21(29)17-25(26)30)31-39(34,35)23-6-8-24(9-7-23)40(36,37)32-13-15-38-16-14-32/h1-10,17,22,27,31H,11-16,18H2/t22-,27+/m1/s1
InChIKeyXVMCKSCCEOQBBB-AMGIVPHBSA-N
MW645.03 g/mol
LogP5.36
Rot. Bonds7

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

N-[(2S,4R)-2-(4-chlorophenyl)-1-(2,4-dichlorophenyl)piperidin-4-yl]-4-morpholin-4-ylsulfonylbenzenesulfonamide (PubChem CID 58957012) has the molecular formula C27H28Cl3N3O5S2 and a molecular weight of 645.03 g/mol. Its IUPAC name is N-[(2S,4R)-2-(4-chlorophenyl)-1-(2,4-dichlorophenyl)piperidin-4-yl]-4-morpholin-4-ylsulfonylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(2S,4R)-2-(4-chlorophenyl)-1-(2,4-dichlorophenyl)piperidin-4-yl]-4-morpholin-4-ylsulfonylbenzenesulfonamide
PubChem CID58957012
Molecular FormulaC27H28Cl3N3O5S2
Molecular Weight645.03 g/mol
Exact Mass643.05
IUPAC NameN-[(2S,4R)-2-(4-chlorophenyl)-1-(2,4-dichlorophenyl)piperidin-4-yl]-4-morpholin-4-ylsulfonylbenzenesulfonamide
SMILESO=S(=O)(N[C@@H]1CCN(c2ccc(Cl)cc2Cl)[C@H](c2ccc(Cl)cc2)C1)c1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIInChI=1S/C27H28Cl3N3O5S2/c28-20-3-1-19(2-4-20)27-18-22(11-12-33(27)26-10-5-21(29)17-25(26)30)31-39(34,35)23-6-8-24(9-7-23)40(36,37)32-13-15-38-16-14-32/h1-10,17,22,27,31H,11-16,18H2/t22-,27+/m1/s1
InChIKeyXVMCKSCCEOQBBB-AMGIVPHBSA-N
XLogP5.36
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.03
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(4R)-2-(4-chlorophenyl)-1-(2,4-dichlorophenyl)piperidin-4-yl]-4-morpholin-4-ylsulfonylbenzenesulfonamide
CID 71175516
N-[(2S,4R)-2-(4-chlorophenyl)-1-(2,4-dichlorophenyl)piperidin-4-yl]-4-pyridin-4-yloxybenzenesulfonamide
CID 71175476
2-[[2-(4-chlorophenyl)-1-(2,4-dichlorophenyl)piperidin-4-yl]amino]ethanol
CID 24862921
2-(4-chlorophenyl)-N-(cyclobutylmethyl)-1-(2,4-dichlorophenyl)piperidin-4-amine
CID 24863936
N-[2-(4-chlorophenyl)-1-(2,4-dichlorophenyl)piperidin-4-yl]-2-phenylacetamide
CID 71176016
N-[2-(4-chlorophenyl)-1-(2,4-dichlorophenyl)piperidin-4-yl]-4-fluorobenzenesulfinamide
CID 71176163
(2S,4R)-2-(4-chlorophenyl)-1-(2,4-dichlorophenyl)piperidin-4-amine
CID 58956932
2-[[2-(4-chlorophenyl)-1-(2,4-dichlorophenyl)piperidin-4-yl]amino]propan-1-ol
CID 24862922
2-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-[(4-fluorophenyl)methyl]piperidin-4-amine
CID 24862762
N-[2-(4-chlorophenyl)-1-(2,4-dichlorophenyl)piperidin-4-yl]-1-phenylmethanesulfinamide
CID 143508644
2-(4-chlorophenyl)-1-(2,4-dichlorophenyl)piperidine
CID 71176112
N-[(2S)-2-(4-chlorophenyl)-1-(2,4-dichlorophenyl)piperidin-4-yl]-2-phenoxyacetamide
CID 58956953

Frequently Asked Questions

What is the IUPAC name of N-[(2S,4R)-2-(4-chlorophenyl)-1-(2,4-dichlorophenyl)piperidin-4-yl]-4-morpholin-4-ylsulfonylbenzenesulfonamide?
The IUPAC name of N-[(2S,4R)-2-(4-chlorophenyl)-1-(2,4-dichlorophenyl)piperidin-4-yl]-4-morpholin-4-ylsulfonylbenzenesulfonamide (CID 58957012) is N-[(2S,4R)-2-(4-chlorophenyl)-1-(2,4-dichlorophenyl)piperidin-4-yl]-4-morpholin-4-ylsulfonylbenzenesulfonamide.
What is the SMILES notation for N-[(2S,4R)-2-(4-chlorophenyl)-1-(2,4-dichlorophenyl)piperidin-4-yl]-4-morpholin-4-ylsulfonylbenzenesulfonamide?
The canonical SMILES for N-[(2S,4R)-2-(4-chlorophenyl)-1-(2,4-dichlorophenyl)piperidin-4-yl]-4-morpholin-4-ylsulfonylbenzenesulfonamide is O=S(=O)(N[C@@H]1CCN(c2ccc(Cl)cc2Cl)[C@H](c2ccc(Cl)cc2)C1)c1ccc(S(=O)(=O)N2CCOCC2)cc1.
What is the InChIKey of N-[(2S,4R)-2-(4-chlorophenyl)-1-(2,4-dichlorophenyl)piperidin-4-yl]-4-morpholin-4-ylsulfonylbenzenesulfonamide?
The InChIKey is XVMCKSCCEOQBBB-AMGIVPHBSA-N. The full InChI is InChI=1S/C27H28Cl3N3O5S2/c28-20-3-1-19(2-4-20)27-18-22(11-12-33(27)26-10-5-21(29)17-25(26)30)31-39(34,35)23-6-8-24(9-7-23)40(36,37)32-13-15-38-16-14-32/h1-10,17,22,27,31H,11-16,18H2/t22-,27+/m1/s1.
What are the key properties of N-[(2S,4R)-2-(4-chlorophenyl)-1-(2,4-dichlorophenyl)piperidin-4-yl]-4-morpholin-4-ylsulfonylbenzenesulfonamide?
N-[(2S,4R)-2-(4-chlorophenyl)-1-(2,4-dichlorophenyl)piperidin-4-yl]-4-morpholin-4-ylsulfonylbenzenesulfonamide has a molecular weight of 645.03 g/mol, XLogP of 5.36, 7 rotatable bonds, 1 hydrogen bond donors, and 6 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-morpholin-4-ylsulfonylbenzenesulfonamide is sourced from PubChem (CID 58957012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).