4-cyano-N-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide

C23H23N3O4S — CID 112844129

IUPAC4-cyano-N-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide
SMILESCc1ccc(-c2cc(CN(CC3CCCO3)S(=O)(=O)c3ccc(C#N)cc3)on2)cc1
InChIInChI=1S/C23H23N3O4S/c1-17-4-8-19(9-5-17)23-13-21(30-25-23)16-26(15-20-3-2-12-29-20)31(27,28)22-10-6-18(14-24)7-11-22/h4-11,13,20H,2-3,12,15-16H2,1H3
InChIKeyRWDLCTVZUYMOGO-UHFFFAOYSA-N
MW437.52 g/mol
LogP3.89
Rot. Bonds7

About 4-cyano-N-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide

4-cyano-N-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide (PubChem CID 112844129) has the molecular formula C23H23N3O4S and a molecular weight of 437.52 g/mol. Its IUPAC name is 4-cyano-N-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-cyano-N-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide
PubChem CID112844129
Molecular FormulaC23H23N3O4S
Molecular Weight437.52 g/mol
Exact Mass437.14
IUPAC Name4-cyano-N-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide
SMILESCc1ccc(-c2cc(CN(CC3CCCO3)S(=O)(=O)c3ccc(C#N)cc3)on2)cc1
InChIInChI=1S/C23H23N3O4S/c1-17-4-8-19(9-5-17)23-13-21(30-25-23)16-26(15-20-3-2-12-29-20)31(27,28)22-10-6-18(14-24)7-11-22/h4-11,13,20H,2-3,12,15-16H2,1H3
InChIKeyRWDLCTVZUYMOGO-UHFFFAOYSA-N
XLogP3.89
TPSA96.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.52
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide?
The IUPAC name of 4-cyano-N-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide (CID 112844129) is 4-cyano-N-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 4-cyano-N-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide?
The canonical SMILES for 4-cyano-N-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide is Cc1ccc(-c2cc(CN(CC3CCCO3)S(=O)(=O)c3ccc(C#N)cc3)on2)cc1.
What is the InChIKey of 4-cyano-N-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide?
The InChIKey is RWDLCTVZUYMOGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O4S/c1-17-4-8-19(9-5-17)23-13-21(30-25-23)16-26(15-20-3-2-12-29-20)31(27,28)22-10-6-18(14-24)7-11-22/h4-11,13,20H,2-3,12,15-16H2,1H3.
What are the key properties of 4-cyano-N-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide?
4-cyano-N-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide has a molecular weight of 437.52 g/mol, XLogP of 3.89, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 112844129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).