N-(4-chlorophenyl)-4-[(3S,4S)-3-hydroxy-1-methylsulfonylpiperidin-4-yl]oxy-N-(2-methylpropyl)benzenesulfonamide

C22H29ClN2O6S2 — CID 90200437

IUPACN-(4-chlorophenyl)-4-[(3S,4S)-3-hydroxy-1-methylsulfonylpiperidin-4-yl]oxy-N-(2-methylpropyl)benzenesulfonamide
SMILESCC(C)CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(O[C@H]2CCN(S(C)(=O)=O)C[C@@H]2O)cc1
InChIInChI=1S/C22H29ClN2O6S2/c1-16(2)14-25(18-6-4-17(23)5-7-18)33(29,30)20-10-8-19(9-11-20)31-22-12-13-24(15-21(22)26)32(3,27)28/h4-11,16,21-22,26H,12-15H2,1-3H3/t21-,22-/m0/s1
InChIKeyRWTSHEAAHKPGPV-VXKWHMMOSA-N
MW517.07 g/mol
LogP2.96
Rot. Bonds8

About N-(4-chlorophenyl)-4-[(3S,4S)-3-hydroxy-1-methylsulfonylpiperidin-4-yl]oxy-N-(2-methylpropyl)benzenesulfonamide

N-(4-chlorophenyl)-4-[(3S,4S)-3-hydroxy-1-methylsulfonylpiperidin-4-yl]oxy-N-(2-methylpropyl)benzenesulfonamide (PubChem CID 90200437) has the molecular formula C22H29ClN2O6S2 and a molecular weight of 517.07 g/mol. Its IUPAC name is N-(4-chlorophenyl)-4-[(3S,4S)-3-hydroxy-1-methylsulfonylpiperidin-4-yl]oxy-N-(2-methylpropyl)benzenesulfonamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-4-[(3S,4S)-3-hydroxy-1-methylsulfonylpiperidin-4-yl]oxy-N-(2-methylpropyl)benzenesulfonamide
PubChem CID90200437
Molecular FormulaC22H29ClN2O6S2
Molecular Weight517.07 g/mol
Exact Mass516.12
IUPAC NameN-(4-chlorophenyl)-4-[(3S,4S)-3-hydroxy-1-methylsulfonylpiperidin-4-yl]oxy-N-(2-methylpropyl)benzenesulfonamide
SMILESCC(C)CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(O[C@H]2CCN(S(C)(=O)=O)C[C@@H]2O)cc1
InChIInChI=1S/C22H29ClN2O6S2/c1-16(2)14-25(18-6-4-17(23)5-7-18)33(29,30)20-10-8-19(9-11-20)31-22-12-13-24(15-21(22)26)32(3,27)28/h4-11,16,21-22,26H,12-15H2,1-3H3/t21-,22-/m0/s1
InChIKeyRWTSHEAAHKPGPV-VXKWHMMOSA-N
XLogP2.96
TPSA104.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.07
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-cyanophenyl)-N-(2-methylpropyl)-4-(1-methylsulfonylpiperidin-4-yl)oxybenzenesulfonamide
CID 118526984
N-(4-fluorophenyl)-6-[(3-hydroxy-1-methylsulfonylpiperidin-4-yl)amino]-N-(2-methylpropyl)pyridine-3-sulfonamide
CID 118526852
N-[(1R)-1-(4-fluorophenyl)ethyl]-N-(2-methylpropyl)-4-(1-methylsulfonylpiperidin-4-yl)oxybenzenesulfonamide
CID 118534613
[4-[(4-chlorophenyl)sulfonyl-methylamino]phenyl] 1-methylsulfonylpiperidine-3-carboxylate
CID 43043816
N-(4-ethylphenyl)-4-hydroxy-N-(2-methylpropyl)-2-(1-methylsulfonylpiperidin-4-yl)-3,4-dihydro-2H-chromene-6-sulfonamide
CID 142380397
N-[(4-fluorophenyl)methyl-methylsulfamoyl]-N-(2-methylpropyl)-4-(1-methylsulfonylpiperidin-4-yl)oxyaniline
CID 85470419
propan-2-yl 2-(N-(4-chlorophenyl)sulfonyl-4-methoxyanilino)acetate
CID 50891344
N-[2-(4-chlorophenyl)ethyl]-N-(2-methylpropyl)-4-(4-methylsulfonylpiperazin-1-yl)benzenesulfonamide
CID 118526992
N-[2-(4-fluorophenyl)ethyl]-N-(2-methylpropyl)-4-(1-methylsulfonylpiperidin-4-yl)oxybenzenesulfonamide
CID 118526818
2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)-N-propan-2-ylacetamide
CID 3130619
2-[(4-fluorophenyl)-(2-methylpropyl)sulfamoyl]-N-(1-methylsulfonylpiperidin-4-yl)benzamide
CID 90221242
(2R)-2-[[(2R)-3-(N-(4-chlorophenyl)sulfonyl-4-methoxyanilino)-2-hydroxypropyl]amino]propanoic acid
CID 51696302

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-4-[(3S,4S)-3-hydroxy-1-methylsulfonylpiperidin-4-yl]oxy-N-(2-methylpropyl)benzenesulfonamide?
The IUPAC name of N-(4-chlorophenyl)-4-[(3S,4S)-3-hydroxy-1-methylsulfonylpiperidin-4-yl]oxy-N-(2-methylpropyl)benzenesulfonamide (CID 90200437) is N-(4-chlorophenyl)-4-[(3S,4S)-3-hydroxy-1-methylsulfonylpiperidin-4-yl]oxy-N-(2-methylpropyl)benzenesulfonamide.
What is the SMILES notation for N-(4-chlorophenyl)-4-[(3S,4S)-3-hydroxy-1-methylsulfonylpiperidin-4-yl]oxy-N-(2-methylpropyl)benzenesulfonamide?
The canonical SMILES for N-(4-chlorophenyl)-4-[(3S,4S)-3-hydroxy-1-methylsulfonylpiperidin-4-yl]oxy-N-(2-methylpropyl)benzenesulfonamide is CC(C)CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(O[C@H]2CCN(S(C)(=O)=O)C[C@@H]2O)cc1.
What is the InChIKey of N-(4-chlorophenyl)-4-[(3S,4S)-3-hydroxy-1-methylsulfonylpiperidin-4-yl]oxy-N-(2-methylpropyl)benzenesulfonamide?
The InChIKey is RWTSHEAAHKPGPV-VXKWHMMOSA-N. The full InChI is InChI=1S/C22H29ClN2O6S2/c1-16(2)14-25(18-6-4-17(23)5-7-18)33(29,30)20-10-8-19(9-11-20)31-22-12-13-24(15-21(22)26)32(3,27)28/h4-11,16,21-22,26H,12-15H2,1-3H3/t21-,22-/m0/s1.
What are the key properties of N-(4-chlorophenyl)-4-[(3S,4S)-3-hydroxy-1-methylsulfonylpiperidin-4-yl]oxy-N-(2-methylpropyl)benzenesulfonamide?
N-(4-chlorophenyl)-4-[(3S,4S)-3-hydroxy-1-methylsulfonylpiperidin-4-yl]oxy-N-(2-methylpropyl)benzenesulfonamide has a molecular weight of 517.07 g/mol, XLogP of 2.96, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-4-[(3S,4S)-3-hydroxy-1-methylsulfonylpiperidin-4-yl]oxy-N-(2-methylpropyl)benzenesulfonamide is sourced from PubChem (CID 90200437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).