N-(2-cyanophenyl)-N-(2-methylpropyl)-4-(1-methylsulfonylpiperidin-4-yl)oxybenzenesulfonamide

C23H29N3O5S2 — CID 118526998

IUPACN-(2-cyanophenyl)-N-(2-methylpropyl)-4-(1-methylsulfonylpiperidin-4-yl)oxybenzenesulfonamide
SMILESCC(C)CN(c1ccccc1C#N)S(=O)(=O)c1ccc(OC2CCN(S(C)(=O)=O)CC2)cc1
InChIInChI=1S/C23H29N3O5S2/c1-18(2)17-26(23-7-5-4-6-19(23)16-24)33(29,30)22-10-8-20(9-11-22)31-21-12-14-25(15-13-21)32(3,27)28/h4-11,18,21H,12-15,17H2,1-3H3
InChIKeyBGKMPCZEOYJLKA-UHFFFAOYSA-N
MW491.64 g/mol
LogP3.21
Rot. Bonds8

About N-(2-cyanophenyl)-N-(2-methylpropyl)-4-(1-methylsulfonylpiperidin-4-yl)oxybenzenesulfonamide

N-(2-cyanophenyl)-N-(2-methylpropyl)-4-(1-methylsulfonylpiperidin-4-yl)oxybenzenesulfonamide (PubChem CID 118526998) has the molecular formula C23H29N3O5S2 and a molecular weight of 491.64 g/mol. Its IUPAC name is N-(2-cyanophenyl)-N-(2-methylpropyl)-4-(1-methylsulfonylpiperidin-4-yl)oxybenzenesulfonamide.

Molecular Properties

Compound NameN-(2-cyanophenyl)-N-(2-methylpropyl)-4-(1-methylsulfonylpiperidin-4-yl)oxybenzenesulfonamide
PubChem CID118526998
Molecular FormulaC23H29N3O5S2
Molecular Weight491.64 g/mol
Exact Mass491.15
IUPAC NameN-(2-cyanophenyl)-N-(2-methylpropyl)-4-(1-methylsulfonylpiperidin-4-yl)oxybenzenesulfonamide
SMILESCC(C)CN(c1ccccc1C#N)S(=O)(=O)c1ccc(OC2CCN(S(C)(=O)=O)CC2)cc1
InChIInChI=1S/C23H29N3O5S2/c1-18(2)17-26(23-7-5-4-6-19(23)16-24)33(29,30)22-10-8-20(9-11-22)31-21-12-14-25(15-13-21)32(3,27)28/h4-11,18,21H,12-15,17H2,1-3H3
InChIKeyBGKMPCZEOYJLKA-UHFFFAOYSA-N
XLogP3.21
TPSA107.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.64
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2-cyanophenyl)-N-(2-methylpropyl)-4-(1-methylsulfonylpiperidin-4-yl)oxybenzenesulfonamide?
The IUPAC name of N-(2-cyanophenyl)-N-(2-methylpropyl)-4-(1-methylsulfonylpiperidin-4-yl)oxybenzenesulfonamide (CID 118526998) is N-(2-cyanophenyl)-N-(2-methylpropyl)-4-(1-methylsulfonylpiperidin-4-yl)oxybenzenesulfonamide.
What is the SMILES notation for N-(2-cyanophenyl)-N-(2-methylpropyl)-4-(1-methylsulfonylpiperidin-4-yl)oxybenzenesulfonamide?
The canonical SMILES for N-(2-cyanophenyl)-N-(2-methylpropyl)-4-(1-methylsulfonylpiperidin-4-yl)oxybenzenesulfonamide is CC(C)CN(c1ccccc1C#N)S(=O)(=O)c1ccc(OC2CCN(S(C)(=O)=O)CC2)cc1.
What is the InChIKey of N-(2-cyanophenyl)-N-(2-methylpropyl)-4-(1-methylsulfonylpiperidin-4-yl)oxybenzenesulfonamide?
The InChIKey is BGKMPCZEOYJLKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O5S2/c1-18(2)17-26(23-7-5-4-6-19(23)16-24)33(29,30)22-10-8-20(9-11-22)31-21-12-14-25(15-13-21)32(3,27)28/h4-11,18,21H,12-15,17H2,1-3H3.
What are the key properties of N-(2-cyanophenyl)-N-(2-methylpropyl)-4-(1-methylsulfonylpiperidin-4-yl)oxybenzenesulfonamide?
N-(2-cyanophenyl)-N-(2-methylpropyl)-4-(1-methylsulfonylpiperidin-4-yl)oxybenzenesulfonamide has a molecular weight of 491.64 g/mol, XLogP of 3.21, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanophenyl)-N-(2-methylpropyl)-4-(1-methylsulfonylpiperidin-4-yl)oxybenzenesulfonamide is sourced from PubChem (CID 118526998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).