N-(2-hydroxyethyl)-4-methoxy-N-[2-[[(2S,4S)-6-(4-piperidin-1-ylpiperidine-1-carbonyl)-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyran-2-yl]oxy]ethyl]benzenesulfonamide

C34H44F3N3O7S — CID 23986402

IUPACN-(2-hydroxyethyl)-4-methoxy-N-[2-[[(2S,4S)-6-(4-piperidin-1-ylpiperidine-1-carbonyl)-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyran-2-yl]oxy]ethyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(CCO)CCO[C@@H]2C[C@H](c3ccc(C(F)(F)F)cc3)C=C(C(=O)N3CCC(N4CCCCC4)CC3)O2)cc1
InChIInChI=1S/C34H44F3N3O7S/c1-45-29-9-11-30(12-10-29)48(43,44)40(19-21-41)20-22-46-32-24-26(25-5-7-27(8-6-25)34(35,36)37)23-31(47-32)33(42)39-17-13-28(14-18-39)38-15-3-2-4-16-38/h5-12,23,26,28,32,41H,2-4,13-22,24H2,1H3/t26-,32+/m1/s1
InChIKeyOJJFVJJKWMUEDM-DICHSLLOSA-N
MW695.80 g/mol
LogP4.60
Rot. Bonds12

About N-(2-hydroxyethyl)-4-methoxy-N-[2-[[(2S,4S)-6-(4-piperidin-1-ylpiperidine-1-carbonyl)-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyran-2-yl]oxy]ethyl]benzenesulfonamide

N-(2-hydroxyethyl)-4-methoxy-N-[2-[[(2S,4S)-6-(4-piperidin-1-ylpiperidine-1-carbonyl)-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyran-2-yl]oxy]ethyl]benzenesulfonamide (PubChem CID 23986402) has the molecular formula C34H44F3N3O7S and a molecular weight of 695.80 g/mol. Its IUPAC name is N-(2-hydroxyethyl)-4-methoxy-N-[2-[[(2S,4S)-6-(4-piperidin-1-ylpiperidine-1-carbonyl)-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyran-2-yl]oxy]ethyl]benzenesulfonamide.

Molecular Properties

Compound NameN-(2-hydroxyethyl)-4-methoxy-N-[2-[[(2S,4S)-6-(4-piperidin-1-ylpiperidine-1-carbonyl)-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyran-2-yl]oxy]ethyl]benzenesulfonamide
PubChem CID23986402
Molecular FormulaC34H44F3N3O7S
Molecular Weight695.80 g/mol
Exact Mass695.29
IUPAC NameN-(2-hydroxyethyl)-4-methoxy-N-[2-[[(2S,4S)-6-(4-piperidin-1-ylpiperidine-1-carbonyl)-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyran-2-yl]oxy]ethyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(CCO)CCO[C@@H]2C[C@H](c3ccc(C(F)(F)F)cc3)C=C(C(=O)N3CCC(N4CCCCC4)CC3)O2)cc1
InChIInChI=1S/C34H44F3N3O7S/c1-45-29-9-11-30(12-10-29)48(43,44)40(19-21-41)20-22-46-32-24-26(25-5-7-27(8-6-25)34(35,36)37)23-31(47-32)33(42)39-17-13-28(14-18-39)38-15-3-2-4-16-38/h5-12,23,26,28,32,41H,2-4,13-22,24H2,1H3/t26-,32+/m1/s1
InChIKeyOJJFVJJKWMUEDM-DICHSLLOSA-N
XLogP4.60
TPSA108.85 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500695.80
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxyethyl)-4-methoxy-N-[2-[[(2S,4S)-6-(4-piperidin-1-ylpiperidine-1-carbonyl)-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyran-2-yl]oxy]ethyl]benzenesulfonamide?
The IUPAC name of N-(2-hydroxyethyl)-4-methoxy-N-[2-[[(2S,4S)-6-(4-piperidin-1-ylpiperidine-1-carbonyl)-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyran-2-yl]oxy]ethyl]benzenesulfonamide (CID 23986402) is N-(2-hydroxyethyl)-4-methoxy-N-[2-[[(2S,4S)-6-(4-piperidin-1-ylpiperidine-1-carbonyl)-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyran-2-yl]oxy]ethyl]benzenesulfonamide.
What is the SMILES notation for N-(2-hydroxyethyl)-4-methoxy-N-[2-[[(2S,4S)-6-(4-piperidin-1-ylpiperidine-1-carbonyl)-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyran-2-yl]oxy]ethyl]benzenesulfonamide?
The canonical SMILES for N-(2-hydroxyethyl)-4-methoxy-N-[2-[[(2S,4S)-6-(4-piperidin-1-ylpiperidine-1-carbonyl)-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyran-2-yl]oxy]ethyl]benzenesulfonamide is COc1ccc(S(=O)(=O)N(CCO)CCO[C@@H]2C[C@H](c3ccc(C(F)(F)F)cc3)C=C(C(=O)N3CCC(N4CCCCC4)CC3)O2)cc1.
What is the InChIKey of N-(2-hydroxyethyl)-4-methoxy-N-[2-[[(2S,4S)-6-(4-piperidin-1-ylpiperidine-1-carbonyl)-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyran-2-yl]oxy]ethyl]benzenesulfonamide?
The InChIKey is OJJFVJJKWMUEDM-DICHSLLOSA-N. The full InChI is InChI=1S/C34H44F3N3O7S/c1-45-29-9-11-30(12-10-29)48(43,44)40(19-21-41)20-22-46-32-24-26(25-5-7-27(8-6-25)34(35,36)37)23-31(47-32)33(42)39-17-13-28(14-18-39)38-15-3-2-4-16-38/h5-12,23,26,28,32,41H,2-4,13-22,24H2,1H3/t26-,32+/m1/s1.
What are the key properties of N-(2-hydroxyethyl)-4-methoxy-N-[2-[[(2S,4S)-6-(4-piperidin-1-ylpiperidine-1-carbonyl)-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyran-2-yl]oxy]ethyl]benzenesulfonamide?
N-(2-hydroxyethyl)-4-methoxy-N-[2-[[(2S,4S)-6-(4-piperidin-1-ylpiperidine-1-carbonyl)-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyran-2-yl]oxy]ethyl]benzenesulfonamide has a molecular weight of 695.80 g/mol, XLogP of 4.60, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxyethyl)-4-methoxy-N-[2-[[(2S,4S)-6-(4-piperidin-1-ylpiperidine-1-carbonyl)-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyran-2-yl]oxy]ethyl]benzenesulfonamide is sourced from PubChem (CID 23986402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).