N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)-4-(oxan-4-ylmethoxy)benzenesulfonamide

C25H36N2O5S2 — CID 121429520

IUPACN-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)-4-(oxan-4-ylmethoxy)benzenesulfonamide
SMILES[H]N=[S@](C)(=O)c1cc(S(=O)(=O)N(CC(C)C)c2ccc(CC)cc2)ccc1OCC1CCOCC1
InChIInChI=1S/C25H36N2O5S2/c1-5-20-6-8-22(9-7-20)27(17-19(2)3)34(29,30)23-10-11-24(25(16-23)33(4,26)28)32-18-21-12-14-31-15-13-21/h6-11,16,19,21,26H,5,12-15,17-18H2,1-4H3/t33-/m1/s1
InChIKeyOZSLLZRELNMFLA-MGBGTMOVSA-N
MW508.71 g/mol
LogP4.94
Rot. Bonds10

About N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)-4-(oxan-4-ylmethoxy)benzenesulfonamide

N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)-4-(oxan-4-ylmethoxy)benzenesulfonamide (PubChem CID 121429520) has the molecular formula C25H36N2O5S2 and a molecular weight of 508.71 g/mol. Its IUPAC name is N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)-4-(oxan-4-ylmethoxy)benzenesulfonamide.

Molecular Properties

Compound NameN-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)-4-(oxan-4-ylmethoxy)benzenesulfonamide
PubChem CID121429520
Molecular FormulaC25H36N2O5S2
Molecular Weight508.71 g/mol
Exact Mass508.21
IUPAC NameN-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)-4-(oxan-4-ylmethoxy)benzenesulfonamide
SMILES[H]N=[S@](C)(=O)c1cc(S(=O)(=O)N(CC(C)C)c2ccc(CC)cc2)ccc1OCC1CCOCC1
InChIInChI=1S/C25H36N2O5S2/c1-5-20-6-8-22(9-7-20)27(17-19(2)3)34(29,30)23-10-11-24(25(16-23)33(4,26)28)32-18-21-12-14-31-15-13-21/h6-11,16,19,21,26H,5,12-15,17-18H2,1-4H3/t33-/m1/s1
InChIKeyOZSLLZRELNMFLA-MGBGTMOVSA-N
XLogP4.94
TPSA96.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.71
LogP ≤ 54.94
H-Bond Donors ≤ 51
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-(3-oxabicyclo[3.1.0]hexan-6-ylmethoxy)benzenesulfonamide
CID 121414086
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-(pyridin-4-ylmethoxy)benzenesulfonamide
CID 121414161
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
4-bromo-N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)benzenesulfonamide
CID 121414093
N-(4-ethylphenyl)-5-hydroxy-N-(2-methylpropyl)-4-(oxan-4-ylmethoxy)-5,6,7,8-tetrahydronaphthalene-1-sulfonamide
CID 171358730
4-[(4-ethyloxan-4-yl)methylamino]-N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)benzenesulfonamide
CID 121429512
N-(4-ethylphenyl)-4-hydrazinyl-N-(2-methylpropyl)-3-[1-(oxan-4-ylmethoxy)propyl]benzenesulfonamide
CID 138741421
4-[2-(6-bicyclo[3.1.0]hexanyl)ethyl]-N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)benzenesulfonamide
CID 137445868
4-[(1,1-dioxothian-4-yl)amino]-N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)benzenesulfonamide
CID 121429475

Frequently Asked Questions

What is the IUPAC name of N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)-4-(oxan-4-ylmethoxy)benzenesulfonamide?
The IUPAC name of N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)-4-(oxan-4-ylmethoxy)benzenesulfonamide (CID 121429520) is N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)-4-(oxan-4-ylmethoxy)benzenesulfonamide.
What is the SMILES notation for N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)-4-(oxan-4-ylmethoxy)benzenesulfonamide?
The canonical SMILES for N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)-4-(oxan-4-ylmethoxy)benzenesulfonamide is [H]N=[S@](C)(=O)c1cc(S(=O)(=O)N(CC(C)C)c2ccc(CC)cc2)ccc1OCC1CCOCC1.
What is the InChIKey of N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)-4-(oxan-4-ylmethoxy)benzenesulfonamide?
The InChIKey is OZSLLZRELNMFLA-MGBGTMOVSA-N. The full InChI is InChI=1S/C25H36N2O5S2/c1-5-20-6-8-22(9-7-20)27(17-19(2)3)34(29,30)23-10-11-24(25(16-23)33(4,26)28)32-18-21-12-14-31-15-13-21/h6-11,16,19,21,26H,5,12-15,17-18H2,1-4H3/t33-/m1/s1.
What are the key properties of N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)-4-(oxan-4-ylmethoxy)benzenesulfonamide?
N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)-4-(oxan-4-ylmethoxy)benzenesulfonamide has a molecular weight of 508.71 g/mol, XLogP of 4.94, 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-(oxan-4-ylmethoxy)benzenesulfonamide is sourced from PubChem (CID 121429520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).