N-benzyl-2-[N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-4-ethoxyanilino]acetamide

C22H25N3O5S — CID 5308694

IUPACN-benzyl-2-[N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-4-ethoxyanilino]acetamide
SMILESCCOc1ccc(N(CC(=O)NCc2ccccc2)S(=O)(=O)c2c(C)noc2C)cc1
InChIInChI=1S/C22H25N3O5S/c1-4-29-20-12-10-19(11-13-20)25(31(27,28)22-16(2)24-30-17(22)3)15-21(26)23-14-18-8-6-5-7-9-18/h5-13H,4,14-15H2,1-3H3,(H,23,26)
InChIKeyKOEKCPKPGNQREY-UHFFFAOYSA-N
MW443.53 g/mol
LogP3.20
Rot. Bonds9

About N-benzyl-2-[N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-4-ethoxyanilino]acetamide

N-benzyl-2-[N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-4-ethoxyanilino]acetamide (PubChem CID 5308694) has the molecular formula C22H25N3O5S and a molecular weight of 443.53 g/mol. Its IUPAC name is N-benzyl-2-[N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-4-ethoxyanilino]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-4-ethoxyanilino]acetamide
PubChem CID5308694
Molecular FormulaC22H25N3O5S
Molecular Weight443.53 g/mol
Exact Mass443.15
IUPAC NameN-benzyl-2-[N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-4-ethoxyanilino]acetamide
SMILESCCOc1ccc(N(CC(=O)NCc2ccccc2)S(=O)(=O)c2c(C)noc2C)cc1
InChIInChI=1S/C22H25N3O5S/c1-4-29-20-12-10-19(11-13-20)25(31(27,28)22-16(2)24-30-17(22)3)15-21(26)23-14-18-8-6-5-7-9-18/h5-13H,4,14-15H2,1-3H3,(H,23,26)
InChIKeyKOEKCPKPGNQREY-UHFFFAOYSA-N
XLogP3.20
TPSA101.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.53
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-4-ethoxyanilino]acetamide?
The IUPAC name of N-benzyl-2-[N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-4-ethoxyanilino]acetamide (CID 5308694) is N-benzyl-2-[N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-4-ethoxyanilino]acetamide.
What is the SMILES notation for N-benzyl-2-[N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-4-ethoxyanilino]acetamide?
The canonical SMILES for N-benzyl-2-[N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-4-ethoxyanilino]acetamide is CCOc1ccc(N(CC(=O)NCc2ccccc2)S(=O)(=O)c2c(C)noc2C)cc1.
What is the InChIKey of N-benzyl-2-[N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-4-ethoxyanilino]acetamide?
The InChIKey is KOEKCPKPGNQREY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O5S/c1-4-29-20-12-10-19(11-13-20)25(31(27,28)22-16(2)24-30-17(22)3)15-21(26)23-14-18-8-6-5-7-9-18/h5-13H,4,14-15H2,1-3H3,(H,23,26).
What are the key properties of N-benzyl-2-[N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-4-ethoxyanilino]acetamide?
N-benzyl-2-[N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-4-ethoxyanilino]acetamide has a molecular weight of 443.53 g/mol, XLogP of 3.20, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-4-ethoxyanilino]acetamide is sourced from PubChem (CID 5308694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).