N-(1,3-benzodioxol-5-yl)-2-[N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-4-propan-2-ylanilino]acetamide

C23H25N3O6S — CID 5307557

IUPACN-(1,3-benzodioxol-5-yl)-2-[N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-4-propan-2-ylanilino]acetamide
SMILESCc1noc(C)c1S(=O)(=O)N(CC(=O)Nc1ccc2c(c1)OCO2)c1ccc(C(C)C)cc1
InChIInChI=1S/C23H25N3O6S/c1-14(2)17-5-8-19(9-6-17)26(33(28,29)23-15(3)25-32-16(23)4)12-22(27)24-18-7-10-20-21(11-18)31-13-30-20/h5-11,14H,12-13H2,1-4H3,(H,24,27)
InChIKeyREKVQJAGTCFZOO-UHFFFAOYSA-N
MW471.54 g/mol
LogP3.98
Rot. Bonds7

About N-(1,3-benzodioxol-5-yl)-2-[N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-4-propan-2-ylanilino]acetamide

N-(1,3-benzodioxol-5-yl)-2-[N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-4-propan-2-ylanilino]acetamide (PubChem CID 5307557) has the molecular formula C23H25N3O6S and a molecular weight of 471.54 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-4-propan-2-ylanilino]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-[N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-4-propan-2-ylanilino]acetamide
PubChem CID5307557
Molecular FormulaC23H25N3O6S
Molecular Weight471.54 g/mol
Exact Mass471.15
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-[N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-4-propan-2-ylanilino]acetamide
SMILESCc1noc(C)c1S(=O)(=O)N(CC(=O)Nc1ccc2c(c1)OCO2)c1ccc(C(C)C)cc1
InChIInChI=1S/C23H25N3O6S/c1-14(2)17-5-8-19(9-6-17)26(33(28,29)23-15(3)25-32-16(23)4)12-22(27)24-18-7-10-20-21(11-18)31-13-30-20/h5-11,14H,12-13H2,1-4H3,(H,24,27)
InChIKeyREKVQJAGTCFZOO-UHFFFAOYSA-N
XLogP3.98
TPSA110.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.54
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-4-propan-2-ylanilino]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-4-propan-2-ylanilino]acetamide (CID 5307557) is N-(1,3-benzodioxol-5-yl)-2-[N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-4-propan-2-ylanilino]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-[N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-4-propan-2-ylanilino]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-4-propan-2-ylanilino]acetamide is Cc1noc(C)c1S(=O)(=O)N(CC(=O)Nc1ccc2c(c1)OCO2)c1ccc(C(C)C)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-4-propan-2-ylanilino]acetamide?
The InChIKey is REKVQJAGTCFZOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O6S/c1-14(2)17-5-8-19(9-6-17)26(33(28,29)23-15(3)25-32-16(23)4)12-22(27)24-18-7-10-20-21(11-18)31-13-30-20/h5-11,14H,12-13H2,1-4H3,(H,24,27).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-[N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-4-propan-2-ylanilino]acetamide?
N-(1,3-benzodioxol-5-yl)-2-[N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-4-propan-2-ylanilino]acetamide has a molecular weight of 471.54 g/mol, XLogP of 3.98, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-[N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-4-propan-2-ylanilino]acetamide is sourced from PubChem (CID 5307557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).