4-[5-[4-(dimethylamino)phenyl]-1,3-oxazol-2-yl]-N-(4-methylpiperazin-1-yl)benzenesulfonamide

C22H27N5O3S — CID 10114217

IUPAC4-[5-[4-(dimethylamino)phenyl]-1,3-oxazol-2-yl]-N-(4-methylpiperazin-1-yl)benzenesulfonamide
SMILESCN1CCN(NS(=O)(=O)c2ccc(-c3ncc(-c4ccc(N(C)C)cc4)o3)cc2)CC1
InChIInChI=1S/C22H27N5O3S/c1-25(2)19-8-4-17(5-9-19)21-16-23-22(30-21)18-6-10-20(11-7-18)31(28,29)24-27-14-12-26(3)13-15-27/h4-11,16,24H,12-15H2,1-3H3
InChIKeyNOFYZVAPVBDDPM-UHFFFAOYSA-N
MW441.56 g/mol
LogP2.52
Rot. Bonds6

About 4-[5-[4-(dimethylamino)phenyl]-1,3-oxazol-2-yl]-N-(4-methylpiperazin-1-yl)benzenesulfonamide

4-[5-[4-(dimethylamino)phenyl]-1,3-oxazol-2-yl]-N-(4-methylpiperazin-1-yl)benzenesulfonamide (PubChem CID 10114217) has the molecular formula C22H27N5O3S and a molecular weight of 441.56 g/mol. Its IUPAC name is 4-[5-[4-(dimethylamino)phenyl]-1,3-oxazol-2-yl]-N-(4-methylpiperazin-1-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[5-[4-(dimethylamino)phenyl]-1,3-oxazol-2-yl]-N-(4-methylpiperazin-1-yl)benzenesulfonamide
PubChem CID10114217
Molecular FormulaC22H27N5O3S
Molecular Weight441.56 g/mol
Exact Mass441.18
IUPAC Name4-[5-[4-(dimethylamino)phenyl]-1,3-oxazol-2-yl]-N-(4-methylpiperazin-1-yl)benzenesulfonamide
SMILESCN1CCN(NS(=O)(=O)c2ccc(-c3ncc(-c4ccc(N(C)C)cc4)o3)cc2)CC1
InChIInChI=1S/C22H27N5O3S/c1-25(2)19-8-4-17(5-9-19)21-16-23-22(30-21)18-6-10-20(11-7-18)31(28,29)24-27-14-12-26(3)13-15-27/h4-11,16,24H,12-15H2,1-3H3
InChIKeyNOFYZVAPVBDDPM-UHFFFAOYSA-N
XLogP2.52
TPSA81.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.56
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[4-(dimethylamino)phenyl]-1,3-oxazol-2-yl]-N-(4-methylpiperazin-1-yl)benzenesulfonamide?
The IUPAC name of 4-[5-[4-(dimethylamino)phenyl]-1,3-oxazol-2-yl]-N-(4-methylpiperazin-1-yl)benzenesulfonamide (CID 10114217) is 4-[5-[4-(dimethylamino)phenyl]-1,3-oxazol-2-yl]-N-(4-methylpiperazin-1-yl)benzenesulfonamide.
What is the SMILES notation for 4-[5-[4-(dimethylamino)phenyl]-1,3-oxazol-2-yl]-N-(4-methylpiperazin-1-yl)benzenesulfonamide?
The canonical SMILES for 4-[5-[4-(dimethylamino)phenyl]-1,3-oxazol-2-yl]-N-(4-methylpiperazin-1-yl)benzenesulfonamide is CN1CCN(NS(=O)(=O)c2ccc(-c3ncc(-c4ccc(N(C)C)cc4)o3)cc2)CC1.
What is the InChIKey of 4-[5-[4-(dimethylamino)phenyl]-1,3-oxazol-2-yl]-N-(4-methylpiperazin-1-yl)benzenesulfonamide?
The InChIKey is NOFYZVAPVBDDPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O3S/c1-25(2)19-8-4-17(5-9-19)21-16-23-22(30-21)18-6-10-20(11-7-18)31(28,29)24-27-14-12-26(3)13-15-27/h4-11,16,24H,12-15H2,1-3H3.
What are the key properties of 4-[5-[4-(dimethylamino)phenyl]-1,3-oxazol-2-yl]-N-(4-methylpiperazin-1-yl)benzenesulfonamide?
4-[5-[4-(dimethylamino)phenyl]-1,3-oxazol-2-yl]-N-(4-methylpiperazin-1-yl)benzenesulfonamide has a molecular weight of 441.56 g/mol, XLogP of 2.52, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[4-(dimethylamino)phenyl]-1,3-oxazol-2-yl]-N-(4-methylpiperazin-1-yl)benzenesulfonamide is sourced from PubChem (CID 10114217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).