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

C22H23N3O6S — CID 5309038

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-[N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-4-methylanilino]acetamide
SMILESCc1ccc(N(CC(=O)NCc2ccc3c(c2)OCO3)S(=O)(=O)c2c(C)noc2C)cc1
InChIInChI=1S/C22H23N3O6S/c1-14-4-7-18(8-5-14)25(32(27,28)22-15(2)24-31-16(22)3)12-21(26)23-11-17-6-9-19-20(10-17)30-13-29-19/h4-10H,11-13H2,1-3H3,(H,23,26)
InChIKeyYIFJRAODCKQRNW-UHFFFAOYSA-N
MW457.51 g/mol
LogP2.84
Rot. Bonds7

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

N-(1,3-benzodioxol-5-ylmethyl)-2-[N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-4-methylanilino]acetamide (PubChem CID 5309038) has the molecular formula C22H23N3O6S and a molecular weight of 457.51 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-4-methylanilino]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-[N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-4-methylanilino]acetamide
PubChem CID5309038
Molecular FormulaC22H23N3O6S
Molecular Weight457.51 g/mol
Exact Mass457.13
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-[N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-4-methylanilino]acetamide
SMILESCc1ccc(N(CC(=O)NCc2ccc3c(c2)OCO3)S(=O)(=O)c2c(C)noc2C)cc1
InChIInChI=1S/C22H23N3O6S/c1-14-4-7-18(8-5-14)25(32(27,28)22-15(2)24-31-16(22)3)12-21(26)23-11-17-6-9-19-20(10-17)30-13-29-19/h4-10H,11-13H2,1-3H3,(H,23,26)
InChIKeyYIFJRAODCKQRNW-UHFFFAOYSA-N
XLogP2.84
TPSA110.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.51
LogP ≤ 52.84
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-ylmethyl)-2-[N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-4-methylanilino]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-4-methylanilino]acetamide (CID 5309038) is N-(1,3-benzodioxol-5-ylmethyl)-2-[N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-4-methylanilino]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-4-methylanilino]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-4-methylanilino]acetamide is Cc1ccc(N(CC(=O)NCc2ccc3c(c2)OCO3)S(=O)(=O)c2c(C)noc2C)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-4-methylanilino]acetamide?
The InChIKey is YIFJRAODCKQRNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O6S/c1-14-4-7-18(8-5-14)25(32(27,28)22-15(2)24-31-16(22)3)12-21(26)23-11-17-6-9-19-20(10-17)30-13-29-19/h4-10H,11-13H2,1-3H3,(H,23,26).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-4-methylanilino]acetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-[N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-4-methylanilino]acetamide has a molecular weight of 457.51 g/mol, XLogP of 2.84, 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-ylmethyl)-2-[N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-4-methylanilino]acetamide is sourced from PubChem (CID 5309038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).