4-[2-[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]amino]acetyl]-N,N-diethylbenzenesulfonamide

C21H22ClN3O4S — CID 110827927

IUPAC4-[2-[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]amino]acetyl]-N,N-diethylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(C(=O)CNc2cc(-c3ccc(Cl)cc3)no2)cc1
InChIInChI=1S/C21H22ClN3O4S/c1-3-25(4-2)30(27,28)18-11-7-16(8-12-18)20(26)14-23-21-13-19(24-29-21)15-5-9-17(22)10-6-15/h5-13,23H,3-4,14H2,1-2H3
InChIKeyPKBQVDHZIFYXKM-UHFFFAOYSA-N
MW447.94 g/mol
LogP4.32
Rot. Bonds9

About 4-[2-[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]amino]acetyl]-N,N-diethylbenzenesulfonamide

4-[2-[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]amino]acetyl]-N,N-diethylbenzenesulfonamide (PubChem CID 110827927) has the molecular formula C21H22ClN3O4S and a molecular weight of 447.94 g/mol. Its IUPAC name is 4-[2-[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]amino]acetyl]-N,N-diethylbenzenesulfonamide.

Molecular Properties

Compound Name4-[2-[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]amino]acetyl]-N,N-diethylbenzenesulfonamide
PubChem CID110827927
Molecular FormulaC21H22ClN3O4S
Molecular Weight447.94 g/mol
Exact Mass447.10
IUPAC Name4-[2-[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]amino]acetyl]-N,N-diethylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(C(=O)CNc2cc(-c3ccc(Cl)cc3)no2)cc1
InChIInChI=1S/C21H22ClN3O4S/c1-3-25(4-2)30(27,28)18-11-7-16(8-12-18)20(26)14-23-21-13-19(24-29-21)15-5-9-17(22)10-6-15/h5-13,23H,3-4,14H2,1-2H3
InChIKeyPKBQVDHZIFYXKM-UHFFFAOYSA-N
XLogP4.32
TPSA92.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.94
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]amino]-1-(4-morpholin-4-ylsulfonylphenyl)ethanone
CID 110828479
4-[2-(3-chloroanilino)acetyl]-N,N-diethylbenzenesulfonamide
CID 110823956
N,N-diethyl-4-[2-(3-iodoanilino)acetyl]benzenesulfonamide
CID 110823994
[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methyl (E)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enoate
CID 16605202
4-[2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]acetyl]-N,N-diethylbenzenesulfonamide
CID 110827897
(3-phenyl-1,2-oxazol-5-yl)methyl 2-[[4-(diethylsulfamoyl)benzoyl]amino]acetate
CID 55474493
4-[2-[[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-2-yl]amino]acetyl]-N,N-diethylbenzenesulfonamide
CID 110827972
4-[2-(2,4-dimethoxyanilino)acetyl]-N,N-diethylbenzenesulfonamide
CID 110823983
2-[[3-(4-bromophenyl)-1,2-oxazol-5-yl]amino]-1-(3-nitrophenyl)ethanone
CID 110830250
1-(4-chlorophenyl)-N-[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methanesulfonamide
CID 112503135
N,N-diethyl-4-[2-[(5-propyl-1,3,4-thiadiazol-2-yl)amino]acetyl]benzenesulfonamide
CID 110827861
[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methyl 4-(propan-2-ylsulfamoyl)benzoate
CID 46803049

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]amino]acetyl]-N,N-diethylbenzenesulfonamide?
The IUPAC name of 4-[2-[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]amino]acetyl]-N,N-diethylbenzenesulfonamide (CID 110827927) is 4-[2-[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]amino]acetyl]-N,N-diethylbenzenesulfonamide.
What is the SMILES notation for 4-[2-[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]amino]acetyl]-N,N-diethylbenzenesulfonamide?
The canonical SMILES for 4-[2-[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]amino]acetyl]-N,N-diethylbenzenesulfonamide is CCN(CC)S(=O)(=O)c1ccc(C(=O)CNc2cc(-c3ccc(Cl)cc3)no2)cc1.
What is the InChIKey of 4-[2-[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]amino]acetyl]-N,N-diethylbenzenesulfonamide?
The InChIKey is PKBQVDHZIFYXKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O4S/c1-3-25(4-2)30(27,28)18-11-7-16(8-12-18)20(26)14-23-21-13-19(24-29-21)15-5-9-17(22)10-6-15/h5-13,23H,3-4,14H2,1-2H3.
What are the key properties of 4-[2-[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]amino]acetyl]-N,N-diethylbenzenesulfonamide?
4-[2-[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]amino]acetyl]-N,N-diethylbenzenesulfonamide has a molecular weight of 447.94 g/mol, XLogP of 4.32, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]amino]acetyl]-N,N-diethylbenzenesulfonamide is sourced from PubChem (CID 110827927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).