N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)-4-(3-oxabicyclo[3.1.0]hexan-6-ylmethoxy)benzenesulfonamide

C25H34N2O5S2 — CID 121414086

IUPACN-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)-4-(3-oxabicyclo[3.1.0]hexan-6-ylmethoxy)benzenesulfonamide
SMILES[H]N=S(C)(=O)c1cc(S(=O)(=O)N(CC(C)C)c2ccc(CC)cc2)ccc1OCC1C2COCC21
InChIInChI=1S/C25H34N2O5S2/c1-5-18-6-8-19(9-7-18)27(13-17(2)3)34(29,30)20-10-11-24(25(12-20)33(4,26)28)32-16-23-21-14-31-15-22(21)23/h6-12,17,21-23,26H,5,13-16H2,1-4H3
InChIKeyOAQZONMWSJLSBQ-UHFFFAOYSA-N
MW506.69 g/mol
LogP4.41
Rot. Bonds10

About N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)-4-(3-oxabicyclo[3.1.0]hexan-6-ylmethoxy)benzenesulfonamide

N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)-4-(3-oxabicyclo[3.1.0]hexan-6-ylmethoxy)benzenesulfonamide (PubChem CID 121414086) has the molecular formula C25H34N2O5S2 and a molecular weight of 506.69 g/mol. Its IUPAC name is N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)-4-(3-oxabicyclo[3.1.0]hexan-6-ylmethoxy)benzenesulfonamide.

Molecular Properties

Compound NameN-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)-4-(3-oxabicyclo[3.1.0]hexan-6-ylmethoxy)benzenesulfonamide
PubChem CID121414086
Molecular FormulaC25H34N2O5S2
Molecular Weight506.69 g/mol
Exact Mass506.19
IUPAC NameN-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)-4-(3-oxabicyclo[3.1.0]hexan-6-ylmethoxy)benzenesulfonamide
SMILES[H]N=S(C)(=O)c1cc(S(=O)(=O)N(CC(C)C)c2ccc(CC)cc2)ccc1OCC1C2COCC21
InChIInChI=1S/C25H34N2O5S2/c1-5-18-6-8-19(9-7-18)27(13-17(2)3)34(29,30)20-10-11-24(25(12-20)33(4,26)28)32-16-23-21-14-31-15-22(21)23/h6-12,17,21-23,26H,5,13-16H2,1-4H3
InChIKeyOAQZONMWSJLSBQ-UHFFFAOYSA-N
XLogP4.41
TPSA96.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.69
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)-4-(pyridin-4-ylmethoxy)benzenesulfonamide
CID 121414161
N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)-4-piperidin-4-yloxybenzenesulfonamide
CID 121414157
4-bromo-N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)benzenesulfonamide
CID 121414093
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-dioxothian-4-yl)amino]-N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)benzenesulfonamide
CID 121429475
4-[(4-ethyloxan-4-yl)methylamino]-N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)benzenesulfonamide
CID 121429512
N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)-4-[(2-oxo-1,3-oxazolidin-5-yl)methylamino]benzenesulfonamide
CID 121429471
3-(N,S-dimethylsulfinimidoyl)-N-(4-ethylphenyl)-N-(2-methylpropyl)-4-(oxan-4-ylmethoxy)benzenesulfonamide
CID 137445853
N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)-4-(pyrimidin-4-ylmethylamino)benzenesulfonamide
CID 121414152

Frequently Asked Questions

What is the IUPAC name of N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)-4-(3-oxabicyclo[3.1.0]hexan-6-ylmethoxy)benzenesulfonamide?
The IUPAC name of N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)-4-(3-oxabicyclo[3.1.0]hexan-6-ylmethoxy)benzenesulfonamide (CID 121414086) is N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)-4-(3-oxabicyclo[3.1.0]hexan-6-ylmethoxy)benzenesulfonamide.
What is the SMILES notation for N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)-4-(3-oxabicyclo[3.1.0]hexan-6-ylmethoxy)benzenesulfonamide?
The canonical SMILES for N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)-4-(3-oxabicyclo[3.1.0]hexan-6-ylmethoxy)benzenesulfonamide is [H]N=S(C)(=O)c1cc(S(=O)(=O)N(CC(C)C)c2ccc(CC)cc2)ccc1OCC1C2COCC21.
What is the InChIKey of N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)-4-(3-oxabicyclo[3.1.0]hexan-6-ylmethoxy)benzenesulfonamide?
The InChIKey is OAQZONMWSJLSBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O5S2/c1-5-18-6-8-19(9-7-18)27(13-17(2)3)34(29,30)20-10-11-24(25(12-20)33(4,26)28)32-16-23-21-14-31-15-22(21)23/h6-12,17,21-23,26H,5,13-16H2,1-4H3.
What are the key properties of N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)-4-(3-oxabicyclo[3.1.0]hexan-6-ylmethoxy)benzenesulfonamide?
N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)-4-(3-oxabicyclo[3.1.0]hexan-6-ylmethoxy)benzenesulfonamide has a molecular weight of 506.69 g/mol, XLogP of 4.41, 10 rotatable bonds, 1 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-(3-oxabicyclo[3.1.0]hexan-6-ylmethoxy)benzenesulfonamide is sourced from PubChem (CID 121414086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).