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

C22H25Cl3N2O2S — CID 46216704

IUPACN-[2-[(3S,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]ethyl]cyclopropanesulfonamide
SMILESO=S(=O)(NCC[C@@H]1CC[C@@H](c2ccc(Cl)cc2Cl)N(c2ccc(Cl)cc2)C1)C1CC1
InChIInChI=1S/C22H25Cl3N2O2S/c23-16-2-5-18(6-3-16)27-14-15(11-12-26-30(28,29)19-7-8-19)1-10-22(27)20-9-4-17(24)13-21(20)25/h2-6,9,13,15,19,22,26H,1,7-8,10-12,14H2/t15-,22-/m0/s1
InChIKeyHFBYNEWDVVKUEL-NYHFZMIOSA-N
MW487.88 g/mol
LogP6.08
Rot. Bonds7

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

N-[2-[(3S,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]ethyl]cyclopropanesulfonamide (PubChem CID 46216704) has the molecular formula C22H25Cl3N2O2S and a molecular weight of 487.88 g/mol. Its IUPAC name is N-[2-[(3S,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]ethyl]cyclopropanesulfonamide.

Molecular Properties

Compound NameN-[2-[(3S,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]ethyl]cyclopropanesulfonamide
PubChem CID46216704
Molecular FormulaC22H25Cl3N2O2S
Molecular Weight487.88 g/mol
Exact Mass486.07
IUPAC NameN-[2-[(3S,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]ethyl]cyclopropanesulfonamide
SMILESO=S(=O)(NCC[C@@H]1CC[C@@H](c2ccc(Cl)cc2Cl)N(c2ccc(Cl)cc2)C1)C1CC1
InChIInChI=1S/C22H25Cl3N2O2S/c23-16-2-5-18(6-3-16)27-14-15(11-12-26-30(28,29)19-7-8-19)1-10-22(27)20-9-4-17(24)13-21(20)25/h2-6,9,13,15,19,22,26H,1,7-8,10-12,14H2/t15-,22-/m0/s1
InChIKeyHFBYNEWDVVKUEL-NYHFZMIOSA-N
XLogP6.08
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.88
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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]cyclopropanesulfonamide?
The IUPAC name of N-[2-[(3S,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]ethyl]cyclopropanesulfonamide (CID 46216704) is N-[2-[(3S,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]ethyl]cyclopropanesulfonamide.
What is the SMILES notation for N-[2-[(3S,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]ethyl]cyclopropanesulfonamide?
The canonical SMILES for N-[2-[(3S,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]ethyl]cyclopropanesulfonamide is O=S(=O)(NCC[C@@H]1CC[C@@H](c2ccc(Cl)cc2Cl)N(c2ccc(Cl)cc2)C1)C1CC1.
What is the InChIKey of N-[2-[(3S,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]ethyl]cyclopropanesulfonamide?
The InChIKey is HFBYNEWDVVKUEL-NYHFZMIOSA-N. The full InChI is InChI=1S/C22H25Cl3N2O2S/c23-16-2-5-18(6-3-16)27-14-15(11-12-26-30(28,29)19-7-8-19)1-10-22(27)20-9-4-17(24)13-21(20)25/h2-6,9,13,15,19,22,26H,1,7-8,10-12,14H2/t15-,22-/m0/s1.
What are the key properties of N-[2-[(3S,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]ethyl]cyclopropanesulfonamide?
N-[2-[(3S,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]ethyl]cyclopropanesulfonamide has a molecular weight of 487.88 g/mol, XLogP of 6.08, 7 rotatable bonds, 1 hydrogen bond donors, and 3 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]cyclopropanesulfonamide is sourced from PubChem (CID 46216704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).