N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[N-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-methylanilino]acetamide

C22H24N4O5S — CID 3239135

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[N-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-methylanilino]acetamide
SMILESCc1ccc(N(CC(=O)Nc2ccc3c(c2)OCCO3)S(=O)(=O)c2c(C)n[nH]c2C)cc1
InChIInChI=1S/C22H24N4O5S/c1-14-4-7-18(8-5-14)26(32(28,29)22-15(2)24-25-16(22)3)13-21(27)23-17-6-9-19-20(12-17)31-11-10-30-19/h4-9,12H,10-11,13H2,1-3H3,(H,23,27)(H,24,25)
InChIKeyJOYNROAATMHFIJ-UHFFFAOYSA-N
MW456.52 g/mol
LogP2.94
Rot. Bonds6

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[N-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-methylanilino]acetamide

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[N-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-methylanilino]acetamide (PubChem CID 3239135) has the molecular formula C22H24N4O5S and a molecular weight of 456.52 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[N-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-methylanilino]acetamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[N-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-methylanilino]acetamide
PubChem CID3239135
Molecular FormulaC22H24N4O5S
Molecular Weight456.52 g/mol
Exact Mass456.15
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[N-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-methylanilino]acetamide
SMILESCc1ccc(N(CC(=O)Nc2ccc3c(c2)OCCO3)S(=O)(=O)c2c(C)n[nH]c2C)cc1
InChIInChI=1S/C22H24N4O5S/c1-14-4-7-18(8-5-14)26(32(28,29)22-15(2)24-25-16(22)3)13-21(27)23-17-6-9-19-20(12-17)31-11-10-30-19/h4-9,12H,10-11,13H2,1-3H3,(H,23,27)(H,24,25)
InChIKeyJOYNROAATMHFIJ-UHFFFAOYSA-N
XLogP2.94
TPSA113.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.52
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[N-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-methylanilino]acetamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[N-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-methylanilino]acetamide (CID 3239135) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[N-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-methylanilino]acetamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[N-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-methylanilino]acetamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[N-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-methylanilino]acetamide is Cc1ccc(N(CC(=O)Nc2ccc3c(c2)OCCO3)S(=O)(=O)c2c(C)n[nH]c2C)cc1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[N-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-methylanilino]acetamide?
The InChIKey is JOYNROAATMHFIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O5S/c1-14-4-7-18(8-5-14)26(32(28,29)22-15(2)24-25-16(22)3)13-21(27)23-17-6-9-19-20(12-17)31-11-10-30-19/h4-9,12H,10-11,13H2,1-3H3,(H,23,27)(H,24,25).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[N-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-methylanilino]acetamide?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[N-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-methylanilino]acetamide has a molecular weight of 456.52 g/mol, XLogP of 2.94, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[N-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-methylanilino]acetamide is sourced from PubChem (CID 3239135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).