N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)-4-piperidin-4-yloxybenzenesulfonamide

C24H35N3O4S2 — CID 121414157

IUPACN-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)-4-piperidin-4-yloxybenzenesulfonamide
SMILES[H]N=S(C)(=O)c1cc(S(=O)(=O)N(CC(C)C)c2ccc(CC)cc2)ccc1OC1CCNCC1
InChIInChI=1S/C24H35N3O4S2/c1-5-19-6-8-20(9-7-19)27(17-18(2)3)33(29,30)22-10-11-23(24(16-22)32(4,25)28)31-21-12-14-26-15-13-21/h6-11,16,18,21,25-26H,5,12-15,17H2,1-4H3
InChIKeyXZLVXHCUQOWVIJ-UHFFFAOYSA-N
MW493.70 g/mol
LogP4.27
Rot. Bonds9

About N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)-4-piperidin-4-yloxybenzenesulfonamide

N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)-4-piperidin-4-yloxybenzenesulfonamide (PubChem CID 121414157) has the molecular formula C24H35N3O4S2 and a molecular weight of 493.70 g/mol. Its IUPAC name is N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)-4-piperidin-4-yloxybenzenesulfonamide.

Molecular Properties

Compound NameN-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)-4-piperidin-4-yloxybenzenesulfonamide
PubChem CID121414157
Molecular FormulaC24H35N3O4S2
Molecular Weight493.70 g/mol
Exact Mass493.21
IUPAC NameN-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)-4-piperidin-4-yloxybenzenesulfonamide
SMILES[H]N=S(C)(=O)c1cc(S(=O)(=O)N(CC(C)C)c2ccc(CC)cc2)ccc1OC1CCNCC1
InChIInChI=1S/C24H35N3O4S2/c1-5-19-6-8-20(9-7-19)27(17-18(2)3)33(29,30)22-10-11-23(24(16-22)32(4,25)28)31-21-12-14-26-15-13-21/h6-11,16,18,21,25-26H,5,12-15,17H2,1-4H3
InChIKeyXZLVXHCUQOWVIJ-UHFFFAOYSA-N
XLogP4.27
TPSA99.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.70
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)-4-(piperidin-4-ylmethoxy)benzenesulfonamide
CID 134607306
N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)-4-(oxan-4-ylmethoxy)benzenesulfonamide
CID 121429520
N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)-4-(3-oxabicyclo[3.1.0]hexan-6-ylmethoxy)benzenesulfonamide
CID 121414086
N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)-4-(pyridin-4-ylmethoxy)benzenesulfonamide
CID 121414161
4-bromo-N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)benzenesulfonamide
CID 121414093
4-[(1,1-dioxothian-4-yl)amino]-N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)benzenesulfonamide
CID 121429475
N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)-4-[(2-oxopiperidin-4-yl)amino]benzenesulfonamide
CID 121414064
4-[2-(6-bicyclo[3.1.0]hexanyl)ethyl]-N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)benzenesulfonamide
CID 137445868
N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)-4-[[(1R)-1-(oxan-4-yl)ethyl]amino]benzenesulfonamide
CID 121414176
4-[(1,1-dihydroxythiolan-3-yl)amino]-N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)benzenesulfonamide
CID 134607324
N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)-4-[(2-oxo-1,3-oxazolidin-5-yl)methylamino]benzenesulfonamide
CID 121429471
4-[(4-ethyloxan-4-yl)methylamino]-N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)benzenesulfonamide
CID 121429512

Frequently Asked Questions

What is the IUPAC name of N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)-4-piperidin-4-yloxybenzenesulfonamide?
The IUPAC name of N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)-4-piperidin-4-yloxybenzenesulfonamide (CID 121414157) is N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)-4-piperidin-4-yloxybenzenesulfonamide.
What is the SMILES notation for N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)-4-piperidin-4-yloxybenzenesulfonamide?
The canonical SMILES for N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)-4-piperidin-4-yloxybenzenesulfonamide is [H]N=S(C)(=O)c1cc(S(=O)(=O)N(CC(C)C)c2ccc(CC)cc2)ccc1OC1CCNCC1.
What is the InChIKey of N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)-4-piperidin-4-yloxybenzenesulfonamide?
The InChIKey is XZLVXHCUQOWVIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N3O4S2/c1-5-19-6-8-20(9-7-19)27(17-18(2)3)33(29,30)22-10-11-23(24(16-22)32(4,25)28)31-21-12-14-26-15-13-21/h6-11,16,18,21,25-26H,5,12-15,17H2,1-4H3.
What are the key properties of N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)-4-piperidin-4-yloxybenzenesulfonamide?
N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)-4-piperidin-4-yloxybenzenesulfonamide has a molecular weight of 493.70 g/mol, XLogP of 4.27, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)-4-piperidin-4-yloxybenzenesulfonamide is sourced from PubChem (CID 121414157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).