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

C23H29N3O5S2 — CID 118526849

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

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

N-(4-cyanophenyl)-N-(2-methylpropyl)-4-(1-methylsulfonylpiperidin-4-yl)oxybenzenesulfonamide (PubChem CID 118526849) has the molecular formula C23H29N3O5S2 and a molecular weight of 491.64 g/mol. Its IUPAC name is N-(4-cyanophenyl)-N-(2-methylpropyl)-4-(1-methylsulfonylpiperidin-4-yl)oxybenzenesulfonamide.

Molecular Properties

Compound NameN-(4-cyanophenyl)-N-(2-methylpropyl)-4-(1-methylsulfonylpiperidin-4-yl)oxybenzenesulfonamide
PubChem CID118526849
Molecular FormulaC23H29N3O5S2
Molecular Weight491.64 g/mol
Exact Mass491.15
IUPAC NameN-(4-cyanophenyl)-N-(2-methylpropyl)-4-(1-methylsulfonylpiperidin-4-yl)oxybenzenesulfonamide
SMILESCC(C)CN(c1ccc(C#N)cc1)S(=O)(=O)c1ccc(OC2CCN(S(C)(=O)=O)CC2)cc1
InChIInChI=1S/C23H29N3O5S2/c1-18(2)17-26(20-6-4-19(16-24)5-7-20)33(29,30)23-10-8-21(9-11-23)31-22-12-14-25(15-13-22)32(3,27)28/h4-11,18,22H,12-15,17H2,1-3H3
InChIKeyNTWWBXUIMFTACU-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-(4-cyanophenyl)-N-(2-methylpropyl)-4-(1-methylsulfonylpiperidin-4-yl)oxybenzenesulfonamide?
The IUPAC name of N-(4-cyanophenyl)-N-(2-methylpropyl)-4-(1-methylsulfonylpiperidin-4-yl)oxybenzenesulfonamide (CID 118526849) is N-(4-cyanophenyl)-N-(2-methylpropyl)-4-(1-methylsulfonylpiperidin-4-yl)oxybenzenesulfonamide.
What is the SMILES notation for N-(4-cyanophenyl)-N-(2-methylpropyl)-4-(1-methylsulfonylpiperidin-4-yl)oxybenzenesulfonamide?
The canonical SMILES for N-(4-cyanophenyl)-N-(2-methylpropyl)-4-(1-methylsulfonylpiperidin-4-yl)oxybenzenesulfonamide is CC(C)CN(c1ccc(C#N)cc1)S(=O)(=O)c1ccc(OC2CCN(S(C)(=O)=O)CC2)cc1.
What is the InChIKey of N-(4-cyanophenyl)-N-(2-methylpropyl)-4-(1-methylsulfonylpiperidin-4-yl)oxybenzenesulfonamide?
The InChIKey is NTWWBXUIMFTACU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O5S2/c1-18(2)17-26(20-6-4-19(16-24)5-7-20)33(29,30)23-10-8-21(9-11-23)31-22-12-14-25(15-13-22)32(3,27)28/h4-11,18,22H,12-15,17H2,1-3H3.
What are the key properties of N-(4-cyanophenyl)-N-(2-methylpropyl)-4-(1-methylsulfonylpiperidin-4-yl)oxybenzenesulfonamide?
N-(4-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-(4-cyanophenyl)-N-(2-methylpropyl)-4-(1-methylsulfonylpiperidin-4-yl)oxybenzenesulfonamide is sourced from PubChem (CID 118526849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).