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

C21H25Cl3N2O2S — CID 46229827

IUPACN-[[(3R,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]methyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)NC[C@@H]1CC[C@@H](c2ccc(Cl)cc2Cl)N(c2ccc(Cl)cc2)C1
InChIInChI=1S/C21H25Cl3N2O2S/c1-2-11-29(27,28)25-13-15-3-10-21(19-9-6-17(23)12-20(19)24)26(14-15)18-7-4-16(22)5-8-18/h4-9,12,15,21,25H,2-3,10-11,13-14H2,1H3/t15-,21-/m0/s1
InChIKeyNUQRCEBDDFASAD-BTYIYWSLSA-N
MW475.87 g/mol
LogP5.93
Rot. Bonds7

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

N-[[(3R,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]methyl]propane-1-sulfonamide (PubChem CID 46229827) has the molecular formula C21H25Cl3N2O2S and a molecular weight of 475.87 g/mol. Its IUPAC name is N-[[(3R,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]methyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[[(3R,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]methyl]propane-1-sulfonamide
PubChem CID46229827
Molecular FormulaC21H25Cl3N2O2S
Molecular Weight475.87 g/mol
Exact Mass474.07
IUPAC NameN-[[(3R,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]methyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)NC[C@@H]1CC[C@@H](c2ccc(Cl)cc2Cl)N(c2ccc(Cl)cc2)C1
InChIInChI=1S/C21H25Cl3N2O2S/c1-2-11-29(27,28)25-13-15-3-10-21(19-9-6-17(23)12-20(19)24)26(14-15)18-7-4-16(22)5-8-18/h4-9,12,15,21,25H,2-3,10-11,13-14H2,1H3/t15-,21-/m0/s1
InChIKeyNUQRCEBDDFASAD-BTYIYWSLSA-N
XLogP5.93
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.87
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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]propane-1-sulfonamide?
The IUPAC name of N-[[(3R,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]methyl]propane-1-sulfonamide (CID 46229827) is N-[[(3R,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]methyl]propane-1-sulfonamide.
What is the SMILES notation for N-[[(3R,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]methyl]propane-1-sulfonamide?
The canonical SMILES for N-[[(3R,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]methyl]propane-1-sulfonamide is CCCS(=O)(=O)NC[C@@H]1CC[C@@H](c2ccc(Cl)cc2Cl)N(c2ccc(Cl)cc2)C1.
What is the InChIKey of N-[[(3R,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]methyl]propane-1-sulfonamide?
The InChIKey is NUQRCEBDDFASAD-BTYIYWSLSA-N. The full InChI is InChI=1S/C21H25Cl3N2O2S/c1-2-11-29(27,28)25-13-15-3-10-21(19-9-6-17(23)12-20(19)24)26(14-15)18-7-4-16(22)5-8-18/h4-9,12,15,21,25H,2-3,10-11,13-14H2,1H3/t15-,21-/m0/s1.
What are the key properties of N-[[(3R,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]methyl]propane-1-sulfonamide?
N-[[(3R,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]methyl]propane-1-sulfonamide has a molecular weight of 475.87 g/mol, XLogP of 5.93, 7 rotatable bonds, 1 hydrogen bond donors, and 3 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]propane-1-sulfonamide is sourced from PubChem (CID 46229827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).