N-(4-ethylphenyl)-4-[(4-fluorooxan-4-yl)methylamino]-N-(2-methylpropyl)-3-(methylsulfonimidoyl)benzenesulfonamide

C25H36FN3O4S2 — CID 121414144

IUPACN-(4-ethylphenyl)-4-[(4-fluorooxan-4-yl)methylamino]-N-(2-methylpropyl)-3-(methylsulfonimidoyl)benzenesulfonamide
SMILES[H]N=S(C)(=O)c1cc(S(=O)(=O)N(CC(C)C)c2ccc(CC)cc2)ccc1NCC1(F)CCOCC1
InChIInChI=1S/C25H36FN3O4S2/c1-5-20-6-8-21(9-7-20)29(17-19(2)3)35(31,32)22-10-11-23(24(16-22)34(4,27)30)28-18-25(26)12-14-33-15-13-25/h6-11,16,19,27-28H,5,12-15,17-18H2,1-4H3
InChIKeyJNAZOKSYVYKRHZ-UHFFFAOYSA-N
MW525.71 g/mol
LogP5.07
Rot. Bonds10

About N-(4-ethylphenyl)-4-[(4-fluorooxan-4-yl)methylamino]-N-(2-methylpropyl)-3-(methylsulfonimidoyl)benzenesulfonamide

N-(4-ethylphenyl)-4-[(4-fluorooxan-4-yl)methylamino]-N-(2-methylpropyl)-3-(methylsulfonimidoyl)benzenesulfonamide (PubChem CID 121414144) has the molecular formula C25H36FN3O4S2 and a molecular weight of 525.71 g/mol. Its IUPAC name is N-(4-ethylphenyl)-4-[(4-fluorooxan-4-yl)methylamino]-N-(2-methylpropyl)-3-(methylsulfonimidoyl)benzenesulfonamide.

Molecular Properties

Compound NameN-(4-ethylphenyl)-4-[(4-fluorooxan-4-yl)methylamino]-N-(2-methylpropyl)-3-(methylsulfonimidoyl)benzenesulfonamide
PubChem CID121414144
Molecular FormulaC25H36FN3O4S2
Molecular Weight525.71 g/mol
Exact Mass525.21
IUPAC NameN-(4-ethylphenyl)-4-[(4-fluorooxan-4-yl)methylamino]-N-(2-methylpropyl)-3-(methylsulfonimidoyl)benzenesulfonamide
SMILES[H]N=S(C)(=O)c1cc(S(=O)(=O)N(CC(C)C)c2ccc(CC)cc2)ccc1NCC1(F)CCOCC1
InChIInChI=1S/C25H36FN3O4S2/c1-5-20-6-8-21(9-7-20)29(17-19(2)3)35(31,32)22-10-11-23(24(16-22)34(4,27)30)28-18-25(26)12-14-33-15-13-25/h6-11,16,19,27-28H,5,12-15,17-18H2,1-4H3
InChIKeyJNAZOKSYVYKRHZ-UHFFFAOYSA-N
XLogP5.07
TPSA99.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.71
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(4-ethylphenyl)-4-[(4-fluorooxan-4-yl)methylamino]-N-(2-methylpropyl)-3-(methylsulfonimidoyl)benzenesulfonamide?
The IUPAC name of N-(4-ethylphenyl)-4-[(4-fluorooxan-4-yl)methylamino]-N-(2-methylpropyl)-3-(methylsulfonimidoyl)benzenesulfonamide (CID 121414144) is N-(4-ethylphenyl)-4-[(4-fluorooxan-4-yl)methylamino]-N-(2-methylpropyl)-3-(methylsulfonimidoyl)benzenesulfonamide.
What is the SMILES notation for N-(4-ethylphenyl)-4-[(4-fluorooxan-4-yl)methylamino]-N-(2-methylpropyl)-3-(methylsulfonimidoyl)benzenesulfonamide?
The canonical SMILES for N-(4-ethylphenyl)-4-[(4-fluorooxan-4-yl)methylamino]-N-(2-methylpropyl)-3-(methylsulfonimidoyl)benzenesulfonamide is [H]N=S(C)(=O)c1cc(S(=O)(=O)N(CC(C)C)c2ccc(CC)cc2)ccc1NCC1(F)CCOCC1.
What is the InChIKey of N-(4-ethylphenyl)-4-[(4-fluorooxan-4-yl)methylamino]-N-(2-methylpropyl)-3-(methylsulfonimidoyl)benzenesulfonamide?
The InChIKey is JNAZOKSYVYKRHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36FN3O4S2/c1-5-20-6-8-21(9-7-20)29(17-19(2)3)35(31,32)22-10-11-23(24(16-22)34(4,27)30)28-18-25(26)12-14-33-15-13-25/h6-11,16,19,27-28H,5,12-15,17-18H2,1-4H3.
What are the key properties of N-(4-ethylphenyl)-4-[(4-fluorooxan-4-yl)methylamino]-N-(2-methylpropyl)-3-(methylsulfonimidoyl)benzenesulfonamide?
N-(4-ethylphenyl)-4-[(4-fluorooxan-4-yl)methylamino]-N-(2-methylpropyl)-3-(methylsulfonimidoyl)benzenesulfonamide has a molecular weight of 525.71 g/mol, XLogP of 5.07, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethylphenyl)-4-[(4-fluorooxan-4-yl)methylamino]-N-(2-methylpropyl)-3-(methylsulfonimidoyl)benzenesulfonamide is sourced from PubChem (CID 121414144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).