4-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)benzenesulfonamide

C25H34N4O4S2 — CID 121414136

IUPAC4-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)benzenesulfonamide
SMILES[H]N=S(C)(=O)c1cc(S(=O)(=O)N(CC(C)C)c2ccc(CC)cc2)ccc1NCc1c(C)noc1C
InChIInChI=1S/C25H34N4O4S2/c1-7-20-8-10-21(11-9-20)29(16-17(2)3)35(31,32)22-12-13-24(25(14-22)34(6,26)30)27-15-23-18(4)28-33-19(23)5/h8-14,17,26-27H,7,15-16H2,1-6H3
InChIKeyOJOJDWKMEGRMIZ-UHFFFAOYSA-N
MW518.71 g/mol
LogP5.35
Rot. Bonds10

About 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)benzenesulfonamide

4-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)benzenesulfonamide (PubChem CID 121414136) has the molecular formula C25H34N4O4S2 and a molecular weight of 518.71 g/mol. Its IUPAC name is 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)benzenesulfonamide.

Molecular Properties

Compound Name4-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)benzenesulfonamide
PubChem CID121414136
Molecular FormulaC25H34N4O4S2
Molecular Weight518.71 g/mol
Exact Mass518.20
IUPAC Name4-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)benzenesulfonamide
SMILES[H]N=S(C)(=O)c1cc(S(=O)(=O)N(CC(C)C)c2ccc(CC)cc2)ccc1NCc1c(C)noc1C
InChIInChI=1S/C25H34N4O4S2/c1-7-20-8-10-21(11-9-20)29(16-17(2)3)35(31,32)22-12-13-24(25(14-22)34(6,26)30)27-15-23-18(4)28-33-19(23)5/h8-14,17,26-27H,7,15-16H2,1-6H3
InChIKeyOJOJDWKMEGRMIZ-UHFFFAOYSA-N
XLogP5.35
TPSA116.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.71
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)benzenesulfonamide?
The IUPAC name of 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)benzenesulfonamide (CID 121414136) is 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)benzenesulfonamide.
What is the SMILES notation for 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)benzenesulfonamide?
The canonical SMILES for 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)benzenesulfonamide is [H]N=S(C)(=O)c1cc(S(=O)(=O)N(CC(C)C)c2ccc(CC)cc2)ccc1NCc1c(C)noc1C.
What is the InChIKey of 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)benzenesulfonamide?
The InChIKey is OJOJDWKMEGRMIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O4S2/c1-7-20-8-10-21(11-9-20)29(16-17(2)3)35(31,32)22-12-13-24(25(14-22)34(6,26)30)27-15-23-18(4)28-33-19(23)5/h8-14,17,26-27H,7,15-16H2,1-6H3.
What are the key properties of 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)benzenesulfonamide?
4-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)benzenesulfonamide has a molecular weight of 518.71 g/mol, XLogP of 5.35, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)benzenesulfonamide is sourced from PubChem (CID 121414136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).