6-[1-(4-methylphenyl)piperidin-4-yl]oxy-N-[1-(pyridin-4-ylmethyl)piperidin-4-yl]pyridine-3-sulfonamide

C28H35N5O3S — CID 58456871

IUPAC6-[1-(4-methylphenyl)piperidin-4-yl]oxy-N-[1-(pyridin-4-ylmethyl)piperidin-4-yl]pyridine-3-sulfonamide
SMILESCc1ccc(N2CCC(Oc3ccc(S(=O)(=O)NC4CCN(Cc5ccncc5)CC4)cn3)CC2)cc1
InChIInChI=1S/C28H35N5O3S/c1-22-2-4-25(5-3-22)33-18-12-26(13-19-33)36-28-7-6-27(20-30-28)37(34,35)31-24-10-16-32(17-11-24)21-23-8-14-29-15-9-23/h2-9,14-15,20,24,26,31H,10-13,16-19,21H2,1H3
InChIKeyGQSBDHHDMSGWKZ-UHFFFAOYSA-N
MW521.69 g/mol
LogP3.78
Rot. Bonds8

About 6-[1-(4-methylphenyl)piperidin-4-yl]oxy-N-[1-(pyridin-4-ylmethyl)piperidin-4-yl]pyridine-3-sulfonamide

6-[1-(4-methylphenyl)piperidin-4-yl]oxy-N-[1-(pyridin-4-ylmethyl)piperidin-4-yl]pyridine-3-sulfonamide (PubChem CID 58456871) has the molecular formula C28H35N5O3S and a molecular weight of 521.69 g/mol. Its IUPAC name is 6-[1-(4-methylphenyl)piperidin-4-yl]oxy-N-[1-(pyridin-4-ylmethyl)piperidin-4-yl]pyridine-3-sulfonamide.

Molecular Properties

Compound Name6-[1-(4-methylphenyl)piperidin-4-yl]oxy-N-[1-(pyridin-4-ylmethyl)piperidin-4-yl]pyridine-3-sulfonamide
PubChem CID58456871
Molecular FormulaC28H35N5O3S
Molecular Weight521.69 g/mol
Exact Mass521.25
IUPAC Name6-[1-(4-methylphenyl)piperidin-4-yl]oxy-N-[1-(pyridin-4-ylmethyl)piperidin-4-yl]pyridine-3-sulfonamide
SMILESCc1ccc(N2CCC(Oc3ccc(S(=O)(=O)NC4CCN(Cc5ccncc5)CC4)cn3)CC2)cc1
InChIInChI=1S/C28H35N5O3S/c1-22-2-4-25(5-3-22)33-18-12-26(13-19-33)36-28-7-6-27(20-30-28)37(34,35)31-24-10-16-32(17-11-24)21-23-8-14-29-15-9-23/h2-9,14-15,20,24,26,31H,10-13,16-19,21H2,1H3
InChIKeyGQSBDHHDMSGWKZ-UHFFFAOYSA-N
XLogP3.78
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.69
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[1-(4-methylphenyl)piperidin-4-yl]oxy-N-[1-(pyridin-4-ylmethyl)piperidin-4-yl]pyridine-3-sulfonamide?
The IUPAC name of 6-[1-(4-methylphenyl)piperidin-4-yl]oxy-N-[1-(pyridin-4-ylmethyl)piperidin-4-yl]pyridine-3-sulfonamide (CID 58456871) is 6-[1-(4-methylphenyl)piperidin-4-yl]oxy-N-[1-(pyridin-4-ylmethyl)piperidin-4-yl]pyridine-3-sulfonamide.
What is the SMILES notation for 6-[1-(4-methylphenyl)piperidin-4-yl]oxy-N-[1-(pyridin-4-ylmethyl)piperidin-4-yl]pyridine-3-sulfonamide?
The canonical SMILES for 6-[1-(4-methylphenyl)piperidin-4-yl]oxy-N-[1-(pyridin-4-ylmethyl)piperidin-4-yl]pyridine-3-sulfonamide is Cc1ccc(N2CCC(Oc3ccc(S(=O)(=O)NC4CCN(Cc5ccncc5)CC4)cn3)CC2)cc1.
What is the InChIKey of 6-[1-(4-methylphenyl)piperidin-4-yl]oxy-N-[1-(pyridin-4-ylmethyl)piperidin-4-yl]pyridine-3-sulfonamide?
The InChIKey is GQSBDHHDMSGWKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N5O3S/c1-22-2-4-25(5-3-22)33-18-12-26(13-19-33)36-28-7-6-27(20-30-28)37(34,35)31-24-10-16-32(17-11-24)21-23-8-14-29-15-9-23/h2-9,14-15,20,24,26,31H,10-13,16-19,21H2,1H3.
What are the key properties of 6-[1-(4-methylphenyl)piperidin-4-yl]oxy-N-[1-(pyridin-4-ylmethyl)piperidin-4-yl]pyridine-3-sulfonamide?
6-[1-(4-methylphenyl)piperidin-4-yl]oxy-N-[1-(pyridin-4-ylmethyl)piperidin-4-yl]pyridine-3-sulfonamide has a molecular weight of 521.69 g/mol, XLogP of 3.78, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(4-methylphenyl)piperidin-4-yl]oxy-N-[1-(pyridin-4-ylmethyl)piperidin-4-yl]pyridine-3-sulfonamide is sourced from PubChem (CID 58456871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).