N-(3-cyanophenyl)-N-(2-methylpropyl)-4-(1-methylsulfonylpiperidin-4-yl)oxybenzenesulfonamide

C23H29N3O5S2 — CID 118526984

IUPACN-(3-cyanophenyl)-N-(2-methylpropyl)-4-(1-methylsulfonylpiperidin-4-yl)oxybenzenesulfonamide
SMILESCC(C)CN(c1cccc(C#N)c1)S(=O)(=O)c1ccc(OC2CCN(S(C)(=O)=O)CC2)cc1
InChIInChI=1S/C23H29N3O5S2/c1-18(2)17-26(20-6-4-5-19(15-20)16-24)33(29,30)23-9-7-21(8-10-23)31-22-11-13-25(14-12-22)32(3,27)28/h4-10,15,18,22H,11-14,17H2,1-3H3
InChIKeyZHYWJQYTAOJWGR-UHFFFAOYSA-N
MW491.64 g/mol
LogP3.21
Rot. Bonds8

About N-(3-cyanophenyl)-N-(2-methylpropyl)-4-(1-methylsulfonylpiperidin-4-yl)oxybenzenesulfonamide

N-(3-cyanophenyl)-N-(2-methylpropyl)-4-(1-methylsulfonylpiperidin-4-yl)oxybenzenesulfonamide (PubChem CID 118526984) has the molecular formula C23H29N3O5S2 and a molecular weight of 491.64 g/mol. Its IUPAC name is N-(3-cyanophenyl)-N-(2-methylpropyl)-4-(1-methylsulfonylpiperidin-4-yl)oxybenzenesulfonamide.

Molecular Properties

Compound NameN-(3-cyanophenyl)-N-(2-methylpropyl)-4-(1-methylsulfonylpiperidin-4-yl)oxybenzenesulfonamide
PubChem CID118526984
Molecular FormulaC23H29N3O5S2
Molecular Weight491.64 g/mol
Exact Mass491.15
IUPAC NameN-(3-cyanophenyl)-N-(2-methylpropyl)-4-(1-methylsulfonylpiperidin-4-yl)oxybenzenesulfonamide
SMILESCC(C)CN(c1cccc(C#N)c1)S(=O)(=O)c1ccc(OC2CCN(S(C)(=O)=O)CC2)cc1
InChIInChI=1S/C23H29N3O5S2/c1-18(2)17-26(20-6-4-5-19(15-20)16-24)33(29,30)23-9-7-21(8-10-23)31-22-11-13-25(14-12-22)32(3,27)28/h4-10,15,18,22H,11-14,17H2,1-3H3
InChIKeyZHYWJQYTAOJWGR-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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Related Compounds

N-[2-(4-fluorophenyl)ethyl]-N-(2-methylpropyl)-4-(1-methylsulfonylpiperidin-4-yl)oxybenzenesulfonamide
CID 118526818
N-[(1R)-1-(4-fluorophenyl)ethyl]-N-(2-methylpropyl)-4-(1-methylsulfonylpiperidin-4-yl)oxybenzenesulfonamide
CID 118534613
N-[(4-fluorophenyl)methyl-methylsulfamoyl]-N-(2-methylpropyl)-4-(1-methylsulfonylpiperidin-4-yl)oxyaniline
CID 85470419
4-(1-methylsulfonylpiperidin-4-yl)oxyaniline
CID 90410534
3-(1-methylsulfonylpiperidin-4-yl)oxyaniline
CID 145496921
3-cyano-N-cyclopentyl-N-(2-methylpropyl)benzenesulfonamide
CID 78982763
4-amino-N-(3-chlorophenyl)-N-(2-methylpropyl)benzenesulfonamide
CID 123596862
3-[4-[4-(1-benzofuran-2-yl)phenoxy]piperidin-1-yl]sulfonylbenzonitrile
CID 24732889
4-[4-(4-methylsulfonylphenoxy)cyclohexyl]oxy-1-propan-2-ylsulfonylpiperidine
CID 67448980
tert-butyl 4-[4-[benzenesulfonyl-[(7-cyanonaphthalen-2-yl)methyl]amino]phenoxy]piperidine-1-carboxylate
CID 15392225
N-(3-cyanophenyl)-N-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]methanesulfonamide
CID 31256314
3-[(7-cyanonaphthalen-2-yl)methyl-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyphenyl]sulfamoyl]benzoic acid
CID 15392235

Frequently Asked Questions

What is the IUPAC name of N-(3-cyanophenyl)-N-(2-methylpropyl)-4-(1-methylsulfonylpiperidin-4-yl)oxybenzenesulfonamide?
The IUPAC name of N-(3-cyanophenyl)-N-(2-methylpropyl)-4-(1-methylsulfonylpiperidin-4-yl)oxybenzenesulfonamide (CID 118526984) is N-(3-cyanophenyl)-N-(2-methylpropyl)-4-(1-methylsulfonylpiperidin-4-yl)oxybenzenesulfonamide.
What is the SMILES notation for N-(3-cyanophenyl)-N-(2-methylpropyl)-4-(1-methylsulfonylpiperidin-4-yl)oxybenzenesulfonamide?
The canonical SMILES for N-(3-cyanophenyl)-N-(2-methylpropyl)-4-(1-methylsulfonylpiperidin-4-yl)oxybenzenesulfonamide is CC(C)CN(c1cccc(C#N)c1)S(=O)(=O)c1ccc(OC2CCN(S(C)(=O)=O)CC2)cc1.
What is the InChIKey of N-(3-cyanophenyl)-N-(2-methylpropyl)-4-(1-methylsulfonylpiperidin-4-yl)oxybenzenesulfonamide?
The InChIKey is ZHYWJQYTAOJWGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O5S2/c1-18(2)17-26(20-6-4-5-19(15-20)16-24)33(29,30)23-9-7-21(8-10-23)31-22-11-13-25(14-12-22)32(3,27)28/h4-10,15,18,22H,11-14,17H2,1-3H3.
What are the key properties of N-(3-cyanophenyl)-N-(2-methylpropyl)-4-(1-methylsulfonylpiperidin-4-yl)oxybenzenesulfonamide?
N-(3-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-(3-cyanophenyl)-N-(2-methylpropyl)-4-(1-methylsulfonylpiperidin-4-yl)oxybenzenesulfonamide is sourced from PubChem (CID 118526984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).