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

C25H37N3O5S2 — CID 121429364

IUPACN-(4-ethylphenyl)-4-[(4-hydroxyoxan-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(O)CCOCC1
InChIInChI=1S/C25H37N3O5S2/c1-5-20-6-8-21(9-7-20)28(17-19(2)3)35(31,32)22-10-11-23(24(16-22)34(4,26)30)27-18-25(29)12-14-33-15-13-25/h6-11,16,19,26-27,29H,5,12-15,17-18H2,1-4H3
InChIKeyYPTBGUKCVIWVDD-UHFFFAOYSA-N
MW523.72 g/mol
LogP4.09
Rot. Bonds10

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

N-(4-ethylphenyl)-4-[(4-hydroxyoxan-4-yl)methylamino]-N-(2-methylpropyl)-3-(methylsulfonimidoyl)benzenesulfonamide (PubChem CID 121429364) has the molecular formula C25H37N3O5S2 and a molecular weight of 523.72 g/mol. Its IUPAC name is N-(4-ethylphenyl)-4-[(4-hydroxyoxan-4-yl)methylamino]-N-(2-methylpropyl)-3-(methylsulfonimidoyl)benzenesulfonamide.

Molecular Properties

Compound NameN-(4-ethylphenyl)-4-[(4-hydroxyoxan-4-yl)methylamino]-N-(2-methylpropyl)-3-(methylsulfonimidoyl)benzenesulfonamide
PubChem CID121429364
Molecular FormulaC25H37N3O5S2
Molecular Weight523.72 g/mol
Exact Mass523.22
IUPAC NameN-(4-ethylphenyl)-4-[(4-hydroxyoxan-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(O)CCOCC1
InChIInChI=1S/C25H37N3O5S2/c1-5-20-6-8-21(9-7-20)28(17-19(2)3)35(31,32)22-10-11-23(24(16-22)34(4,26)30)27-18-25(29)12-14-33-15-13-25/h6-11,16,19,26-27,29H,5,12-15,17-18H2,1-4H3
InChIKeyYPTBGUKCVIWVDD-UHFFFAOYSA-N
XLogP4.09
TPSA119.79 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.72
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-(4-ethylphenyl)-4-[(4-hydroxyoxan-4-yl)methylamino]-N-(2-methylpropyl)-3-(methylsulfonimidoyl)benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(4-ethylphenyl)-4-[(4-hydroxyoxan-4-yl)methylamino]-N-(2-methylpropyl)-3-(methylsulfonimidoyl)benzenesulfonamide?
The IUPAC name of N-(4-ethylphenyl)-4-[(4-hydroxyoxan-4-yl)methylamino]-N-(2-methylpropyl)-3-(methylsulfonimidoyl)benzenesulfonamide (CID 121429364) is N-(4-ethylphenyl)-4-[(4-hydroxyoxan-4-yl)methylamino]-N-(2-methylpropyl)-3-(methylsulfonimidoyl)benzenesulfonamide.
What is the SMILES notation for N-(4-ethylphenyl)-4-[(4-hydroxyoxan-4-yl)methylamino]-N-(2-methylpropyl)-3-(methylsulfonimidoyl)benzenesulfonamide?
The canonical SMILES for N-(4-ethylphenyl)-4-[(4-hydroxyoxan-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(O)CCOCC1.
What is the InChIKey of N-(4-ethylphenyl)-4-[(4-hydroxyoxan-4-yl)methylamino]-N-(2-methylpropyl)-3-(methylsulfonimidoyl)benzenesulfonamide?
The InChIKey is YPTBGUKCVIWVDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N3O5S2/c1-5-20-6-8-21(9-7-20)28(17-19(2)3)35(31,32)22-10-11-23(24(16-22)34(4,26)30)27-18-25(29)12-14-33-15-13-25/h6-11,16,19,26-27,29H,5,12-15,17-18H2,1-4H3.
What are the key properties of N-(4-ethylphenyl)-4-[(4-hydroxyoxan-4-yl)methylamino]-N-(2-methylpropyl)-3-(methylsulfonimidoyl)benzenesulfonamide?
N-(4-ethylphenyl)-4-[(4-hydroxyoxan-4-yl)methylamino]-N-(2-methylpropyl)-3-(methylsulfonimidoyl)benzenesulfonamide has a molecular weight of 523.72 g/mol, XLogP of 4.09, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethylphenyl)-4-[(4-hydroxyoxan-4-yl)methylamino]-N-(2-methylpropyl)-3-(methylsulfonimidoyl)benzenesulfonamide is sourced from PubChem (CID 121429364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).