1-[1-[4-(difluoromethoxy)phenyl]sulfonylpiperidin-4-yl]-4-methylpiperidin-6-ide;hydrochloride

C18H26ClF2N2O3S- — CID 159495314

IUPAC1-[1-[4-(difluoromethoxy)phenyl]sulfonylpiperidin-4-yl]-4-methylpiperidin-6-ide;hydrochloride
SMILESCC1C[CH-]N(C2CCN(S(=O)(=O)c3ccc(OC(F)F)cc3)CC2)CC1.Cl
InChIInChI=1S/C18H25F2N2O3S.ClH/c1-14-6-10-21(11-7-14)15-8-12-22(13-9-15)26(23,24)17-4-2-16(3-5-17)25-18(19)20;/h2-5,10,14-15,18H,6-9,11-13H2,1H3;1H/q-1;
InChIKeyBZNDYGQQFVRMNI-UHFFFAOYSA-N
MW423.93 g/mol
LogP3.76
Rot. Bonds5

About 1-[1-[4-(difluoromethoxy)phenyl]sulfonylpiperidin-4-yl]-4-methylpiperidin-6-ide;hydrochloride

1-[1-[4-(difluoromethoxy)phenyl]sulfonylpiperidin-4-yl]-4-methylpiperidin-6-ide;hydrochloride (PubChem CID 159495314) has the molecular formula C18H26ClF2N2O3S- and a molecular weight of 423.93 g/mol. Its IUPAC name is 1-[1-[4-(difluoromethoxy)phenyl]sulfonylpiperidin-4-yl]-4-methylpiperidin-6-ide;hydrochloride.

Molecular Properties

Compound Name1-[1-[4-(difluoromethoxy)phenyl]sulfonylpiperidin-4-yl]-4-methylpiperidin-6-ide;hydrochloride
PubChem CID159495314
Molecular FormulaC18H26ClF2N2O3S-
Molecular Weight423.93 g/mol
Exact Mass423.13
IUPAC Name1-[1-[4-(difluoromethoxy)phenyl]sulfonylpiperidin-4-yl]-4-methylpiperidin-6-ide;hydrochloride
SMILESCC1C[CH-]N(C2CCN(S(=O)(=O)c3ccc(OC(F)F)cc3)CC2)CC1.Cl
InChIInChI=1S/C18H25F2N2O3S.ClH/c1-14-6-10-21(11-7-14)15-8-12-22(13-9-15)26(23,24)17-4-2-16(3-5-17)25-18(19)20;/h2-5,10,14-15,18H,6-9,11-13H2,1H3;1H/q-1;
InChIKeyBZNDYGQQFVRMNI-UHFFFAOYSA-N
XLogP3.76
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.93
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 4-(4-methylpiperidin-1-yl)sulfonylbenzoate
CID 30656702
1-[4-(4-methoxyphenyl)phenyl]sulfonyl-4-methylpiperidine
CID 66486087
1-[1-[4-(4-methoxyphenyl)phenyl]sulfonylpiperidin-4-yl]-4-methylpiperidine
CID 118308435
1-[4-(4-bromophenoxy)phenyl]sulfonyl-4-methylpiperidine
CID 91806952
N-[4-(difluoromethoxy)phenyl]-1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxamide
CID 26894793
N-[4-(difluoromethoxy)phenyl]-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide
CID 34033203
(2R)-2-(4-fluorophenoxy)-N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]propanamide
CID 1033136
4-(4-methylpiperidin-1-yl)sulfonylbenzenesulfonamide
CID 841440
1-(4-bromophenyl)sulfonyl-4-methylpiperidine
CID 3118654
N-[4-(difluoromethoxy)phenyl]-2-[3,5-dimethyl-4-(4-methylpiperidin-1-yl)sulfonylpyrazol-1-yl]acetamide
CID 26685907
1-(benzenesulfonyl)-4-methylpiperidine
CID 761422
formic acid;4-piperidin-1-yl-1-(4-propan-2-yloxyphenyl)sulfonylpiperidine
CID 171678492

Frequently Asked Questions

What is the IUPAC name of 1-[1-[4-(difluoromethoxy)phenyl]sulfonylpiperidin-4-yl]-4-methylpiperidin-6-ide;hydrochloride?
The IUPAC name of 1-[1-[4-(difluoromethoxy)phenyl]sulfonylpiperidin-4-yl]-4-methylpiperidin-6-ide;hydrochloride (CID 159495314) is 1-[1-[4-(difluoromethoxy)phenyl]sulfonylpiperidin-4-yl]-4-methylpiperidin-6-ide;hydrochloride.
What is the SMILES notation for 1-[1-[4-(difluoromethoxy)phenyl]sulfonylpiperidin-4-yl]-4-methylpiperidin-6-ide;hydrochloride?
The canonical SMILES for 1-[1-[4-(difluoromethoxy)phenyl]sulfonylpiperidin-4-yl]-4-methylpiperidin-6-ide;hydrochloride is CC1C[CH-]N(C2CCN(S(=O)(=O)c3ccc(OC(F)F)cc3)CC2)CC1.Cl.
What is the InChIKey of 1-[1-[4-(difluoromethoxy)phenyl]sulfonylpiperidin-4-yl]-4-methylpiperidin-6-ide;hydrochloride?
The InChIKey is BZNDYGQQFVRMNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F2N2O3S.ClH/c1-14-6-10-21(11-7-14)15-8-12-22(13-9-15)26(23,24)17-4-2-16(3-5-17)25-18(19)20;/h2-5,10,14-15,18H,6-9,11-13H2,1H3;1H/q-1;.
What are the key properties of 1-[1-[4-(difluoromethoxy)phenyl]sulfonylpiperidin-4-yl]-4-methylpiperidin-6-ide;hydrochloride?
1-[1-[4-(difluoromethoxy)phenyl]sulfonylpiperidin-4-yl]-4-methylpiperidin-6-ide;hydrochloride has a molecular weight of 423.93 g/mol, XLogP of 3.76, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[4-(difluoromethoxy)phenyl]sulfonylpiperidin-4-yl]-4-methylpiperidin-6-ide;hydrochloride is sourced from PubChem (CID 159495314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).