N-(2-methylpropyl)-4-(1-methylsulfonylpiperidin-4-yl)oxy-N-pyridin-3-ylbenzenesulfonamide

C21H29N3O5S2 — CID 118526919

IUPACN-(2-methylpropyl)-4-(1-methylsulfonylpiperidin-4-yl)oxy-N-pyridin-3-ylbenzenesulfonamide
SMILESCC(C)CN(c1cccnc1)S(=O)(=O)c1ccc(OC2CCN(S(C)(=O)=O)CC2)cc1
InChIInChI=1S/C21H29N3O5S2/c1-17(2)16-24(18-5-4-12-22-15-18)31(27,28)21-8-6-19(7-9-21)29-20-10-13-23(14-11-20)30(3,25)26/h4-9,12,15,17,20H,10-11,13-14,16H2,1-3H3
InChIKeyYDNGFCFYSONPQT-UHFFFAOYSA-N
MW467.61 g/mol
LogP2.74
Rot. Bonds8

About N-(2-methylpropyl)-4-(1-methylsulfonylpiperidin-4-yl)oxy-N-pyridin-3-ylbenzenesulfonamide

N-(2-methylpropyl)-4-(1-methylsulfonylpiperidin-4-yl)oxy-N-pyridin-3-ylbenzenesulfonamide (PubChem CID 118526919) has the molecular formula C21H29N3O5S2 and a molecular weight of 467.61 g/mol. Its IUPAC name is N-(2-methylpropyl)-4-(1-methylsulfonylpiperidin-4-yl)oxy-N-pyridin-3-ylbenzenesulfonamide.

Molecular Properties

Compound NameN-(2-methylpropyl)-4-(1-methylsulfonylpiperidin-4-yl)oxy-N-pyridin-3-ylbenzenesulfonamide
PubChem CID118526919
Molecular FormulaC21H29N3O5S2
Molecular Weight467.61 g/mol
Exact Mass467.15
IUPAC NameN-(2-methylpropyl)-4-(1-methylsulfonylpiperidin-4-yl)oxy-N-pyridin-3-ylbenzenesulfonamide
SMILESCC(C)CN(c1cccnc1)S(=O)(=O)c1ccc(OC2CCN(S(C)(=O)=O)CC2)cc1
InChIInChI=1S/C21H29N3O5S2/c1-17(2)16-24(18-5-4-12-22-15-18)31(27,28)21-8-6-19(7-9-21)29-20-10-13-23(14-11-20)30(3,25)26/h4-9,12,15,17,20H,10-11,13-14,16H2,1-3H3
InChIKeyYDNGFCFYSONPQT-UHFFFAOYSA-N
XLogP2.74
TPSA96.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.61
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2-methylpropyl)-4-(1-methylsulfonylpiperidin-4-yl)oxy-N-pyridin-3-ylbenzenesulfonamide?
The IUPAC name of N-(2-methylpropyl)-4-(1-methylsulfonylpiperidin-4-yl)oxy-N-pyridin-3-ylbenzenesulfonamide (CID 118526919) is N-(2-methylpropyl)-4-(1-methylsulfonylpiperidin-4-yl)oxy-N-pyridin-3-ylbenzenesulfonamide.
What is the SMILES notation for N-(2-methylpropyl)-4-(1-methylsulfonylpiperidin-4-yl)oxy-N-pyridin-3-ylbenzenesulfonamide?
The canonical SMILES for N-(2-methylpropyl)-4-(1-methylsulfonylpiperidin-4-yl)oxy-N-pyridin-3-ylbenzenesulfonamide is CC(C)CN(c1cccnc1)S(=O)(=O)c1ccc(OC2CCN(S(C)(=O)=O)CC2)cc1.
What is the InChIKey of N-(2-methylpropyl)-4-(1-methylsulfonylpiperidin-4-yl)oxy-N-pyridin-3-ylbenzenesulfonamide?
The InChIKey is YDNGFCFYSONPQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O5S2/c1-17(2)16-24(18-5-4-12-22-15-18)31(27,28)21-8-6-19(7-9-21)29-20-10-13-23(14-11-20)30(3,25)26/h4-9,12,15,17,20H,10-11,13-14,16H2,1-3H3.
What are the key properties of N-(2-methylpropyl)-4-(1-methylsulfonylpiperidin-4-yl)oxy-N-pyridin-3-ylbenzenesulfonamide?
N-(2-methylpropyl)-4-(1-methylsulfonylpiperidin-4-yl)oxy-N-pyridin-3-ylbenzenesulfonamide has a molecular weight of 467.61 g/mol, XLogP of 2.74, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylpropyl)-4-(1-methylsulfonylpiperidin-4-yl)oxy-N-pyridin-3-ylbenzenesulfonamide is sourced from PubChem (CID 118526919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).