3-(N,S-dimethylsulfinimidoyl)-N-(4-ethylphenyl)-N-(2-methylpropyl)-4-(oxan-4-ylmethoxy)benzenesulfonamide

C26H38N2O4S2 — CID 137445853

IUPAC3-(N,S-dimethylsulfinimidoyl)-N-(4-ethylphenyl)-N-(2-methylpropyl)-4-(oxan-4-ylmethoxy)benzenesulfonamide
SMILESCCc1ccc(N(CC(C)C)S(=O)(=O)c2ccc(OCC3CCOCC3)c(/S(C)=N/C)c2)cc1
InChIInChI=1S/C26H38N2O4S2/c1-6-21-7-9-23(10-8-21)28(18-20(2)3)34(29,30)24-11-12-25(26(17-24)33(5)27-4)32-19-22-13-15-31-16-14-22/h7-12,17,20,22H,6,13-16,18-19H2,1-5H3
InChIKeyYXOYYVWRJCAAHR-UHFFFAOYSA-N
MW506.73 g/mol
LogP5.33
Rot. Bonds10

About 3-(N,S-dimethylsulfinimidoyl)-N-(4-ethylphenyl)-N-(2-methylpropyl)-4-(oxan-4-ylmethoxy)benzenesulfonamide

3-(N,S-dimethylsulfinimidoyl)-N-(4-ethylphenyl)-N-(2-methylpropyl)-4-(oxan-4-ylmethoxy)benzenesulfonamide (PubChem CID 137445853) has the molecular formula C26H38N2O4S2 and a molecular weight of 506.73 g/mol. Its IUPAC name is 3-(N,S-dimethylsulfinimidoyl)-N-(4-ethylphenyl)-N-(2-methylpropyl)-4-(oxan-4-ylmethoxy)benzenesulfonamide.

Molecular Properties

Compound Name3-(N,S-dimethylsulfinimidoyl)-N-(4-ethylphenyl)-N-(2-methylpropyl)-4-(oxan-4-ylmethoxy)benzenesulfonamide
PubChem CID137445853
Molecular FormulaC26H38N2O4S2
Molecular Weight506.73 g/mol
Exact Mass506.23
IUPAC Name3-(N,S-dimethylsulfinimidoyl)-N-(4-ethylphenyl)-N-(2-methylpropyl)-4-(oxan-4-ylmethoxy)benzenesulfonamide
SMILESCCc1ccc(N(CC(C)C)S(=O)(=O)c2ccc(OCC3CCOCC3)c(/S(C)=N/C)c2)cc1
InChIInChI=1S/C26H38N2O4S2/c1-6-21-7-9-23(10-8-21)28(18-20(2)3)34(29,30)24-11-12-25(26(17-24)33(5)27-4)32-19-22-13-15-31-16-14-22/h7-12,17,20,22H,6,13-16,18-19H2,1-5H3
InChIKeyYXOYYVWRJCAAHR-UHFFFAOYSA-N
XLogP5.33
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.73
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)-4-(oxan-4-ylmethoxy)benzenesulfonamide
CID 121429520
N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)-4-(piperidin-4-ylmethoxy)benzenesulfonamide
CID 134607306
N-(4-ethylphenyl)-5-hydroxy-N-(2-methylpropyl)-4-(oxan-4-ylmethoxy)-5,6,7,8-tetrahydronaphthalene-1-sulfonamide
CID 171358730
N-(4-ethylphenyl)-4-hydrazinyl-N-(2-methylpropyl)-3-[1-(oxan-4-ylmethoxy)propyl]benzenesulfonamide
CID 138741421
N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)-4-(3-oxabicyclo[3.1.0]hexan-6-ylmethoxy)benzenesulfonamide
CID 121414086
(2R)-N-(4-ethylphenyl)-N-(2-methylpropyl)-2-(oxan-4-yl)-4-oxo-2,3-dihydrochromene-6-sulfonamide
CID 166628145
4-[[(Z)-ethylideneamino]-(oxolan-3-ylmethyl)amino]-N-(4-ethylphenyl)-N-(2-methylpropyl)benzenesulfonamide
CID 137446211
N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(oxan-4-ylmethyl)-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 135134029
N-(4-ethylphenyl)-2,2-dimethyl-N-(2-methylpropyl)-3-(oxan-4-ylmethyl)-1-oxo-1,3-benzothiazole-6-sulfonamide
CID 121429420
N-(4-ethylphenyl)-4-hydroxy-N-(2-methylpropyl)-2-(oxan-4-yl)-3,4-dihydro-2H-chromene-6-sulfonamide
CID 142380248
N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)-4-piperidin-4-yloxybenzenesulfonamide
CID 121414157
N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)-4-[[(1R)-1-(oxan-4-yl)ethyl]amino]benzenesulfonamide
CID 121414176

Frequently Asked Questions

What is the IUPAC name of 3-(N,S-dimethylsulfinimidoyl)-N-(4-ethylphenyl)-N-(2-methylpropyl)-4-(oxan-4-ylmethoxy)benzenesulfonamide?
The IUPAC name of 3-(N,S-dimethylsulfinimidoyl)-N-(4-ethylphenyl)-N-(2-methylpropyl)-4-(oxan-4-ylmethoxy)benzenesulfonamide (CID 137445853) is 3-(N,S-dimethylsulfinimidoyl)-N-(4-ethylphenyl)-N-(2-methylpropyl)-4-(oxan-4-ylmethoxy)benzenesulfonamide.
What is the SMILES notation for 3-(N,S-dimethylsulfinimidoyl)-N-(4-ethylphenyl)-N-(2-methylpropyl)-4-(oxan-4-ylmethoxy)benzenesulfonamide?
The canonical SMILES for 3-(N,S-dimethylsulfinimidoyl)-N-(4-ethylphenyl)-N-(2-methylpropyl)-4-(oxan-4-ylmethoxy)benzenesulfonamide is CCc1ccc(N(CC(C)C)S(=O)(=O)c2ccc(OCC3CCOCC3)c(/S(C)=N/C)c2)cc1.
What is the InChIKey of 3-(N,S-dimethylsulfinimidoyl)-N-(4-ethylphenyl)-N-(2-methylpropyl)-4-(oxan-4-ylmethoxy)benzenesulfonamide?
The InChIKey is YXOYYVWRJCAAHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N2O4S2/c1-6-21-7-9-23(10-8-21)28(18-20(2)3)34(29,30)24-11-12-25(26(17-24)33(5)27-4)32-19-22-13-15-31-16-14-22/h7-12,17,20,22H,6,13-16,18-19H2,1-5H3.
What are the key properties of 3-(N,S-dimethylsulfinimidoyl)-N-(4-ethylphenyl)-N-(2-methylpropyl)-4-(oxan-4-ylmethoxy)benzenesulfonamide?
3-(N,S-dimethylsulfinimidoyl)-N-(4-ethylphenyl)-N-(2-methylpropyl)-4-(oxan-4-ylmethoxy)benzenesulfonamide has a molecular weight of 506.73 g/mol, XLogP of 5.33, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N,S-dimethylsulfinimidoyl)-N-(4-ethylphenyl)-N-(2-methylpropyl)-4-(oxan-4-ylmethoxy)benzenesulfonamide is sourced from PubChem (CID 137445853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).