N-[(4-chlorophenyl)methyl]-3-[2-methyl-5-(3-methyl-1,2-oxazol-5-yl)phenyl]sulfonylpropanamide

C21H21ClN2O4S — CID 53059774

IUPACN-[(4-chlorophenyl)methyl]-3-[2-methyl-5-(3-methyl-1,2-oxazol-5-yl)phenyl]sulfonylpropanamide
SMILESCc1cc(-c2ccc(C)c(S(=O)(=O)CCC(=O)NCc3ccc(Cl)cc3)c2)on1
InChIInChI=1S/C21H21ClN2O4S/c1-14-3-6-17(19-11-15(2)24-28-19)12-20(14)29(26,27)10-9-21(25)23-13-16-4-7-18(22)8-5-16/h3-8,11-12H,9-10,13H2,1-2H3,(H,23,25)
InChIKeyAZTHQNGPWDHBDS-UHFFFAOYSA-N
MW432.93 g/mol
LogP4.09
Rot. Bonds7

About N-[(4-chlorophenyl)methyl]-3-[2-methyl-5-(3-methyl-1,2-oxazol-5-yl)phenyl]sulfonylpropanamide

N-[(4-chlorophenyl)methyl]-3-[2-methyl-5-(3-methyl-1,2-oxazol-5-yl)phenyl]sulfonylpropanamide (PubChem CID 53059774) has the molecular formula C21H21ClN2O4S and a molecular weight of 432.93 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-3-[2-methyl-5-(3-methyl-1,2-oxazol-5-yl)phenyl]sulfonylpropanamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-3-[2-methyl-5-(3-methyl-1,2-oxazol-5-yl)phenyl]sulfonylpropanamide
PubChem CID53059774
Molecular FormulaC21H21ClN2O4S
Molecular Weight432.93 g/mol
Exact Mass432.09
IUPAC NameN-[(4-chlorophenyl)methyl]-3-[2-methyl-5-(3-methyl-1,2-oxazol-5-yl)phenyl]sulfonylpropanamide
SMILESCc1cc(-c2ccc(C)c(S(=O)(=O)CCC(=O)NCc3ccc(Cl)cc3)c2)on1
InChIInChI=1S/C21H21ClN2O4S/c1-14-3-6-17(19-11-15(2)24-28-19)12-20(14)29(26,27)10-9-21(25)23-13-16-4-7-18(22)8-5-16/h3-8,11-12H,9-10,13H2,1-2H3,(H,23,25)
InChIKeyAZTHQNGPWDHBDS-UHFFFAOYSA-N
XLogP4.09
TPSA89.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.93
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-3-[2-methyl-5-(3-methyl-1,2-oxazol-5-yl)phenyl]sulfonylpropanamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-3-[2-methyl-5-(3-methyl-1,2-oxazol-5-yl)phenyl]sulfonylpropanamide (CID 53059774) is N-[(4-chlorophenyl)methyl]-3-[2-methyl-5-(3-methyl-1,2-oxazol-5-yl)phenyl]sulfonylpropanamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-3-[2-methyl-5-(3-methyl-1,2-oxazol-5-yl)phenyl]sulfonylpropanamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-3-[2-methyl-5-(3-methyl-1,2-oxazol-5-yl)phenyl]sulfonylpropanamide is Cc1cc(-c2ccc(C)c(S(=O)(=O)CCC(=O)NCc3ccc(Cl)cc3)c2)on1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-3-[2-methyl-5-(3-methyl-1,2-oxazol-5-yl)phenyl]sulfonylpropanamide?
The InChIKey is AZTHQNGPWDHBDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O4S/c1-14-3-6-17(19-11-15(2)24-28-19)12-20(14)29(26,27)10-9-21(25)23-13-16-4-7-18(22)8-5-16/h3-8,11-12H,9-10,13H2,1-2H3,(H,23,25).
What are the key properties of N-[(4-chlorophenyl)methyl]-3-[2-methyl-5-(3-methyl-1,2-oxazol-5-yl)phenyl]sulfonylpropanamide?
N-[(4-chlorophenyl)methyl]-3-[2-methyl-5-(3-methyl-1,2-oxazol-5-yl)phenyl]sulfonylpropanamide has a molecular weight of 432.93 g/mol, XLogP of 4.09, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-3-[2-methyl-5-(3-methyl-1,2-oxazol-5-yl)phenyl]sulfonylpropanamide is sourced from PubChem (CID 53059774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).